Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
py3Dmol interaction viewer
Left: interactive complex viewer. Right: clickable PLIP-like interaction summary. Clicking an interaction thickens and highlights it in the 3D view.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.312 kcal/mol/HA)
✓ Good fit quality (FQ -11.93)
✓ Strong H-bond network (10 bonds)
✗ High strain energy (18.2 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-32.807
kcal/mol
LE
-1.312
kcal/mol/HA
Fit Quality
-11.93
FQ (Leeson)
HAC
25
heavy atoms
MW
376
Da
LogP
1.67
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 18.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 10
Hydrophobic 24
π–π 3
Clashes 19
Severe clashes 6
| Final rank | 62.84214572843427 | Score | -32.8073 |
|---|---|---|---|
| Inter norm | -1.38019 | Intra norm | 0.0678955 |
| Top1000 | no | Excluded | yes |
| Contacts | 14 | H-bonds | 10 |
| Artifact reason | excluded; geometry warning; 6 clashes; 6 protein clashes | ||
| Residues | A:ARG14;A:ASP161;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206 | ||
Protein summary
275 residues
| Protein target | T07 | Atoms | 3932 |
|---|---|---|---|
| Residues | 275 | Chains | 3 |
| Residue summary | LEU:437; VAL:433; ALA:361; ARG:288; ILE:266; GLU:210; LYS:198; SER:198; ASN:182; THR:154; GLN:153; PHE:140; PRO:140; TYR:126; GLY:112; HIS:103 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | TbPTR1_cW_6RX6_Ready | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 6 |
| IFP residues | A:ARG14; A:ASP161; A:CYS168; A:GLY205; A:LEU208; A:LEU209; A:LYS178; A:MET213; A:NAP301; A:PHE171; A:PHE97; A:PRO210; A:PRO99; A:SER207; A:SER95; A:TRP221; A:TYR174; A:TYR98; A:VAL206 | ||
| Current overlap | 14 | Native recall | 0.74 |
| Jaccard | 0.74 | RMSD | - |
| H-bond strict | 4 | Strict recall | 0.67 |
| H-bond same residue+role | 3 | Role recall | 0.60 |
| H-bond same residue | 3 | Residue recall | 0.60 |
Hydrogen bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
Hydrophobic contacts
Clashes
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB role recall | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1978 | 2.4805724658729336 | -0.512655 | -15.9049 | 3 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1587 | 2.7967693382922656 | -1.0296 | -21.6302 | 11 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1971 | 2.8313019325817095 | -0.702514 | -22.0604 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1595 | 3.2100870515345648 | -0.860471 | -21.4369 | 8 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1995 | 3.216618812325024 | -0.653283 | -16.1115 | 4 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 1591 | 3.434883092343214 | -0.902897 | -23.1345 | 11 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2001 | 3.491330813137498 | -0.575386 | -16.1529 | 2 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 1975 | 3.797721960719596 | -0.703599 | -15.4909 | 6 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1233 | 3.8044267554317184 | -1.23261 | -25.6173 | 10 | 19 | 15 | 0.79 | 0.60 | - | no | Open |
| 1974 | 3.816840916217017 | -0.511529 | -17.4331 | 4 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 1976 | 3.9551196335748005 | -0.732273 | -16.2142 | 5 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1999 | 3.964281151567423 | -0.622982 | -15.6742 | 3 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 1979 | 4.046956339220256 | -0.701574 | -12.2902 | 5 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1585 | 4.116001862401478 | -0.780118 | -18.2514 | 10 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 1981 | 4.128470958758548 | -0.470298 | -14.541 | 5 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1952 | 4.198704012931992 | -0.875656 | -24.9054 | 11 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1590 | 4.303640832154882 | -0.633317 | -19.8188 | 9 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 1984 | 4.470029917365991 | -0.701494 | -18.4432 | 5 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1240 | 4.494009741223126 | -1.1024 | -29.4119 | 1 | 15 | 13 | 0.68 | 0.00 | - | no | Open |
| 1954 | 4.507644836159768 | -0.715389 | -20.0495 | 7 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1610 | 4.538298714840138 | -0.617362 | -17.9526 | 9 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 1958 | 4.585204339434226 | -0.772523 | -21.242 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1990 | 4.635616231749864 | -0.550058 | -16.8069 | 5 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1980 | 4.771043761705412 | -0.598582 | -20.5526 | 5 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1586 | 4.865961303826172 | -0.72991 | -20.9935 | 9 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 1988 | 5.00303038048839 | -0.583104 | -14.6673 | 5 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 1579 | 5.0211772745469645 | -0.849161 | -18.98 | 10 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1977 | 53.48904007792253 | -0.525228 | -16.2918 | 4 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1606 | 3.8472998624901624 | -0.543628 | -18.4467 | 6 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1994 | 4.229735014939898 | -0.488873 | -13.7096 | 5 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1991 | 4.321595038493177 | -0.725922 | -19.215 | 6 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1987 | 4.3957381193796 | -0.644191 | -18.1159 | 4 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1599 | 4.632448645248457 | -0.895759 | -17.0976 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1996 | 4.758796690131145 | -0.606571 | -12.7147 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1608 | 4.808168984026337 | -0.788701 | -17.9484 | 12 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1588 | 4.896540108907839 | -0.668925 | -20.0441 | 10 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1594 | 5.238549343427511 | -0.568826 | -19.1123 | 5 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1604 | 5.367166856225999 | -0.708577 | -18.0742 | 11 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1986 | 5.42153299879049 | -0.502673 | -13.2463 | 6 | 6 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1972 | 5.473730333607163 | -0.677507 | -15.7708 | 7 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1244 | 5.510326829098577 | -0.952604 | -25.1456 | 5 | 14 | 14 | 0.74 | 0.40 | - | yes | Open |
| 1945 | 5.5150400021463595 | -1.03815 | -28.5782 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2002 | 5.631186029030626 | -0.432802 | -15.7441 | 4 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1596 | 5.658074715497224 | -0.700862 | -24.2719 | 11 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1236 | 5.666439842697203 | -1.09461 | -27.4273 | 0 | 15 | 13 | 0.68 | 0.00 | - | yes | Open |
| 1222 | 5.670762768116777 | -1.33542 | -30.4454 | 7 | 16 | 14 | 0.74 | 0.40 | - | yes | Open |
| 1602 | 5.815688481322006 | -0.636895 | -21.5721 | 9 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1957 | 5.878086570306438 | -1.02143 | -29.0455 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1997 | 5.922980728469724 | -0.527814 | -10.9944 | 2 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1949 | 5.932759001703999 | -1.02559 | -29.6738 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1248 | 5.992623934297431 | -0.879461 | -22.1821 | 5 | 13 | 13 | 0.68 | 0.40 | - | yes | Open |
| 1252 | 6.026311390530814 | -1.02488 | -25.1734 | 4 | 12 | 12 | 0.63 | 0.20 | - | yes | Open |
| 1953 | 6.035045705410613 | -1.04149 | -28.3862 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1592 | 6.169010196322031 | -0.73771 | -18.5868 | 10 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1992 | 6.1803170938936365 | -0.599553 | -17.8521 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1600 | 6.181109759486559 | -0.636066 | -14.0958 | 9 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1231 | 6.340197562740304 | -0.968551 | -22.8656 | 5 | 12 | 12 | 0.63 | 0.40 | - | yes | Open |
| 1228 | 6.378990111946518 | -0.932217 | -24.1784 | 7 | 15 | 15 | 0.79 | 0.60 | - | yes | Open |
| 1948 | 6.427124877427374 | -0.881441 | -24.1443 | 12 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1580 | 6.442994817537675 | -0.723989 | -23.8952 | 9 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1598 | 6.58650998352066 | -0.558084 | -18.5451 | 6 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1239 | 6.613783438814744 | -0.839583 | -18.6511 | 3 | 13 | 13 | 0.68 | 0.40 | - | yes | Open |
| 1226 | 6.623573228704694 | -0.965769 | -10.9865 | 8 | 15 | 13 | 0.68 | 0.40 | - | yes | Open |
| 1951 | 6.6652011267071956 | -0.825811 | -22.9393 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1607 | 6.665509233521222 | -0.906958 | -19.4702 | 9 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1581 | 6.670536323226994 | -0.709023 | -17.9282 | 9 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1959 | 6.734924388163538 | -0.758243 | -23.469 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1983 | 6.837396770018572 | -0.674902 | -18.1872 | 5 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1947 | 7.05926469451715 | -0.813376 | -20.6658 | 6 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1221 | 7.21846292803016 | -1.41845 | -29.1095 | 10 | 18 | 14 | 0.74 | 0.60 | - | yes | Open |
| 1944 | 7.2503860688420705 | -0.920922 | -30.6619 | 12 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1250 | 7.301907079267127 | -1.2281 | -28.6608 | 7 | 17 | 15 | 0.79 | 0.60 | - | yes | Open |
| 1230 | 7.354010230816488 | -1.17075 | -27.9274 | 6 | 16 | 14 | 0.74 | 0.40 | - | yes | Open |
| 1242 | 7.431676947379884 | -1.2441 | -30.8821 | 10 | 18 | 15 | 0.79 | 0.60 | - | yes | Open |
| 1246 | 7.682398137892115 | -1.09522 | -25.043 | 8 | 16 | 14 | 0.74 | 0.40 | - | yes | Open |
| 1605 | 7.9222122138236255 | -0.80796 | -19.1616 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1229 | 8.246196142436473 | -1.29789 | -22.5683 | 11 | 18 | 14 | 0.74 | 0.60 | - | yes | Open |
| 1247 | 8.401440256489142 | -1.13385 | -28.2043 | 8 | 16 | 16 | 0.84 | 0.60 | - | yes | Open |
| 1251 | 8.897008318189638 | -1.33314 | -32.2081 | 10 | 14 | 14 | 0.74 | 0.60 | - | yes | Open |
| 1234 | 8.913142001820553 | -1.02525 | -16.9223 | 8 | 16 | 15 | 0.79 | 0.40 | - | yes | Open |
| 1237 | 9.032782627673145 | -1.38098 | -25.0371 | 9 | 18 | 14 | 0.74 | 0.60 | - | yes | Open |
| 1225 | 9.617063550657843 | -1.17189 | -19.2209 | 9 | 19 | 15 | 0.79 | 0.40 | - | yes | Open |
| 1584 | 9.933693342324023 | -0.699376 | -13.8448 | 11 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1241 | 10.890933294154756 | -1.2489 | -21.473 | 12 | 18 | 14 | 0.74 | 0.60 | - | yes | Open |
| 1224 | 11.136578139454137 | -0.886051 | -25.7294 | 3 | 17 | 13 | 0.68 | 0.00 | - | yes | Open |
| 1982 | 53.74632703090199 | -0.636234 | -19.6011 | 7 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1589 | 54.68018424446238 | -0.628636 | -19.7082 | 11 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1955 | 54.69353424067565 | -0.882113 | -23.8567 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1597 | 54.83772848843847 | -0.619198 | -18.6698 | 7 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1593 | 55.09226051573487 | -0.616909 | -15.9708 | 9 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1973 | 55.20201907052055 | -0.637878 | -18.6467 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1985 | 55.36461173753632 | -0.575405 | -14.9766 | 5 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2000 | 55.6542975295568 | -0.645616 | -20.5281 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1956 | 55.67376905958629 | -0.839304 | -26.0822 | 11 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1946 | 55.803172645828944 | -0.874357 | -23.749 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1582 | 55.98093464771495 | -0.63209 | -19.7441 | 9 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1989 | 56.383084226952235 | -0.56194 | -17.708 | 5 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1993 | 56.702564406548476 | -0.490755 | -12.0929 | 3 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1232 | 57.30269838112108 | -0.853269 | -27.0632 | 3 | 17 | 14 | 0.74 | 0.00 | - | yes | Open |
| 1601 | 57.34296075275206 | -0.669828 | -16.1175 | 9 | 6 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1238 | 57.540236438468796 | -1.11322 | -28.7109 | 10 | 17 | 15 | 0.79 | 0.60 | - | yes | Open |
| 1998 | 57.70694833494503 | -0.491699 | -17.4708 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1603 | 57.84315433390063 | -0.856724 | -18.3001 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1950 | 58.53733071634317 | -0.718136 | -15.9502 | 7 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1609 | 58.59470528720712 | -0.785063 | -19.5999 | 10 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1235 | 58.97758578238859 | -1.26196 | -29.5051 | 11 | 14 | 14 | 0.74 | 0.60 | - | yes | Open |
| 1243 | 59.19553179757659 | -1.18426 | -28.3918 | 9 | 15 | 15 | 0.79 | 0.60 | - | yes | Open |
| 1227 | 59.66952178091951 | -1.41218 | -31.5355 | 10 | 16 | 16 | 0.84 | 0.60 | - | yes | Open |
| 1583 | 59.951507471853105 | -0.857581 | -17.4315 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1249 | 61.90597534844186 | -0.938565 | -15.8738 | 7 | 18 | 12 | 0.63 | 0.20 | - | yes | Open |
| 1223 | 62.84214572843427 | -1.38019 | -32.8073 | 10 | 14 | 14 | 0.74 | 0.60 | - | yes | Current |
| 1245 | 63.544203037385735 | -0.972786 | -18.8264 | 7 | 17 | 11 | 0.58 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-32.807kcal/mol
Ligand efficiency (LE)
-1.3123kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.930
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
376.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.67
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
18.23kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
99.60kcal/mol
Minimised FF energy
81.37kcal/mol
SASA & burial (FreeSASA)
not yet run
SASA has not been computed yet for this pose. Queue a background recompute to populate FreeSASA burial metrics without blocking the page.