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
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Good LE (-0.366 kcal/mol/HA)
✓ Good fit quality (FQ -3.28)
✗ Very high strain energy (28.3 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-8.794
kcal/mol
LE
-0.366
kcal/mol/HA
Fit Quality
-3.28
FQ (Leeson)
HAC
24
heavy atoms
MW
347
Da
LogP
3.09
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 28.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 3
Clashes 16
Severe clashes 0
| Final rank | 7.0913886413782175 | Score | -8.79382 |
|---|---|---|---|
| Inter norm | -0.663944 | Intra norm | 0.297535 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 1 |
| Artifact reason | geometry warning; 9 clashes; 16 protein contact clashes; high strain Δ 27.9 | ||
| Residues | A:ALA34;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR86;A:TRP49;A:TYR166;A:VAL32;A:VAL33 | ||
Protein summary
223 residues
| Protein target | T06 | Atoms | 3452 |
|---|---|---|---|
| Residues | 223 | Chains | 1 |
| Residue summary | ARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 8RHT | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 6 |
| IFP residues | A:ALA34; A:ASP54; A:HIS182; A:ILE160; A:ILE47; A:LEU90; A:LEU97; A:MET55; A:NDP301; A:PHE233; A:PHE58; A:PHE94; A:PRO91; A:SER89; A:THR184; A:THR86; A:TRP49; A:TYR166; A:TYR57; A:VAL32; A:VAL33 | ||
| Current overlap | 16 | Native recall | 0.76 |
| Jaccard | 0.76 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2338 | 2.9589649778908176 | -0.867423 | -15.7023 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2313 | 3.275891366937127 | -0.900723 | -19.133 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2321 | 3.479421593127466 | -0.954915 | -24.4261 | 9 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2329 | 4.149915878915287 | -0.846625 | -20.3433 | 9 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2317 | 4.480802287095638 | -1.02693 | -26.0858 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2210 | 4.533181187504549 | -0.983457 | -19.2515 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2202 | 4.581768169963215 | -1.00792 | -16.5079 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1927 | 4.590567011205256 | -1.00095 | -19.5296 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1673 | 6.799730481818535 | -0.652105 | -8.49379 | 1 | 15 | 14 | 0.67 | 0.00 | - | no | Open |
| 1653 | 7.0913886413782175 | -0.663944 | -8.79382 | 1 | 16 | 16 | 0.76 | 0.00 | - | no | Current |
| 1677 | 7.3277646780679255 | -0.65301 | -6.37081 | 1 | 14 | 14 | 0.67 | 0.00 | - | no | Open |
| 1669 | 7.39684086361931 | -0.666451 | -8.26878 | 1 | 16 | 16 | 0.76 | 0.00 | - | no | Open |
| 1665 | 7.699826359178164 | -0.625827 | -8.30957 | 3 | 15 | 14 | 0.67 | 0.00 | - | no | Open |
| 1932 | 3.647951225887617 | -1.15562 | -26.869 | 2 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1928 | 3.654196153383846 | -1.13158 | -26.0826 | 2 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2318 | 4.460442424491174 | -0.777296 | -19.6005 | 7 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2333 | 4.531646933776647 | -0.834566 | -18.826 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1924 | 4.668495042655925 | -1.07348 | -23.6099 | 1 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1935 | 4.9265062895131475 | -0.775071 | -14.5445 | 6 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2330 | 4.937126322244398 | -0.954013 | -18.335 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2314 | 5.121647164677092 | -1.20327 | -22.4473 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2334 | 5.341015864141037 | -0.872519 | -14.1753 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1931 | 5.353362365020392 | -0.828907 | -16.6161 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2326 | 5.4968980277793005 | -0.81753 | -13.8276 | 9 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2212 | 5.5520887082493315 | -0.84135 | -17.6117 | 9 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2206 | 5.552940216856206 | -1.13301 | -21.6796 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2325 | 5.569294622315637 | -0.818923 | -20.353 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2201 | 5.579207124826601 | -0.83905 | -20.6931 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2309 | 5.580667855151685 | -0.99955 | -25.2499 | 9 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2327 | 6.173803176320408 | -1.12957 | -22.0882 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2211 | 6.186140179617583 | -0.942864 | -20.273 | 9 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2337 | 6.248160992556958 | -0.794081 | -19.0677 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1920 | 6.294745667519363 | -1.25128 | -21.4528 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2319 | 6.3106985165293015 | -0.940513 | -21.7253 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2207 | 6.397755167519693 | -0.795855 | -18.6628 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2312 | 6.443073509235967 | -1.18458 | -26.2952 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2213 | 6.463525397722887 | -0.921224 | -21.9908 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2315 | 6.471204531462488 | -1.16597 | -20.1224 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2203 | 6.478811168660744 | -0.875535 | -18.8348 | 9 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2324 | 6.607779860212789 | -1.17406 | -23.8861 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2308 | 6.652158733655051 | -1.15793 | -17.3562 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1663 | 6.658297459933328 | -0.906517 | -23.3029 | 7 | 19 | 17 | 0.81 | 1.00 | - | yes | Open |
| 1930 | 6.758143890543062 | -0.994811 | -21.0772 | 10 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1921 | 6.830290660105313 | -1.20173 | -26.1552 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1666 | 6.967270994492694 | -0.472195 | -4.59921 | 0 | 15 | 12 | 0.57 | 0.00 | - | yes | Open |
| 2205 | 7.434825460363766 | -1.05393 | -24.1346 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2208 | 7.574744771654005 | -0.727505 | -12.5936 | 3 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2332 | 7.575054532573552 | -1.20431 | -26.9376 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1925 | 7.711656595565506 | -1.17507 | -18.4836 | 4 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1657 | 7.7542521605280275 | -0.688224 | -9.05333 | 3 | 14 | 14 | 0.67 | 0.00 | - | yes | Open |
| 2199 | 8.040814528746777 | -0.869515 | -17.9144 | 9 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1923 | 8.076738680632587 | -1.01114 | -20.206 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2322 | 8.10145769814298 | -0.877782 | -19.1047 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1654 | 8.2066291979979 | -0.677694 | -14.5342 | 0 | 16 | 14 | 0.67 | 0.00 | - | yes | Open |
| 2310 | 8.283559534411705 | -1.08239 | -20.8993 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1675 | 8.356981864242266 | -0.783034 | -14.6015 | 1 | 16 | 14 | 0.67 | 0.00 | - | yes | Open |
| 2335 | 8.717486364579377 | -0.998 | -20.4532 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1651 | 8.781683754802357 | -1.02884 | -14.8004 | 11 | 19 | 16 | 0.76 | 0.75 | - | yes | Open |
| 1649 | 8.925122953904472 | -0.597811 | -7.73537 | 1 | 15 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1661 | 9.093570934083397 | -0.605606 | -6.95475 | 3 | 14 | 14 | 0.67 | 0.00 | - | yes | Open |
| 1647 | 9.204684955647613 | -0.730519 | -15.2667 | 8 | 18 | 16 | 0.76 | 1.00 | - | yes | Open |
| 1676 | 9.208109480280378 | -0.75131 | -14.59 | 5 | 15 | 15 | 0.71 | 0.25 | - | yes | Open |
| 1671 | 9.555902920411347 | -0.777952 | -14.2704 | 1 | 16 | 14 | 0.67 | 0.00 | - | yes | Open |
| 1646 | 9.600676643325915 | -0.67866 | -12.2923 | 0 | 17 | 14 | 0.67 | 0.00 | - | yes | Open |
| 1655 | 10.228921197426466 | -0.896501 | -14.9864 | 12 | 19 | 16 | 0.76 | 0.75 | - | yes | Open |
| 1668 | 10.542656455056937 | -0.831203 | -17.0814 | 7 | 16 | 13 | 0.62 | 0.25 | - | yes | Open |
| 1659 | 10.662107171504173 | -0.984739 | -9.08496 | 3 | 16 | 13 | 0.62 | 0.00 | - | yes | Open |
| 1672 | 10.815110521683465 | -0.490914 | -6.25117 | 0 | 13 | 13 | 0.62 | 0.00 | - | yes | Open |
| 1934 | 11.145207947453603 | -1.16936 | -23.719 | 12 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1660 | 11.524994841154744 | -0.458341 | -9.17262 | 5 | 14 | 13 | 0.62 | 0.00 | - | yes | Open |
| 1650 | 11.898118419588096 | -0.640019 | -8.81698 | 2 | 18 | 16 | 0.76 | 0.25 | - | yes | Open |
| 1664 | 15.048268209222305 | -0.53418 | -9.97155 | 1 | 18 | 17 | 0.81 | 0.00 | - | yes | Open |
| 2311 | 55.65714101479403 | -1.329 | -27.6558 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2214 | 56.37419088923617 | -0.857439 | -15.9678 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2307 | 56.49544814396875 | -1.24957 | -26.2712 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2209 | 56.541382781878596 | -0.774177 | -18.4175 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2320 | 56.632598901891036 | -1.10079 | -24.9072 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2204 | 56.70865162855741 | -0.935491 | -17.8029 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2200 | 56.746174198758645 | -0.920854 | -17.95 | 10 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2323 | 56.88270283625245 | -1.02994 | -22.9543 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2331 | 56.98047758271134 | -1.07222 | -23.1477 | 7 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1922 | 57.42951681818825 | -1.11726 | -26.2932 | 7 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1926 | 57.78413875374615 | -1.14254 | -25.9776 | 11 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2316 | 58.17388754569618 | -1.16518 | -23.9462 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1648 | 58.64222419113397 | -0.56109 | -9.72946 | 8 | 16 | 15 | 0.71 | 0.75 | - | yes | Open |
| 2336 | 58.806978120891955 | -0.994828 | -20.2102 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2328 | 59.38487385664402 | -1.14503 | -23.5868 | 10 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1674 | 59.92684257272248 | -0.383078 | -5.87259 | 4 | 15 | 12 | 0.57 | 0.00 | - | yes | Open |
| 1656 | 60.54103426091078 | -0.480606 | -3.0516 | 1 | 15 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1670 | 61.3073967113531 | -0.44263 | -7.11756 | 5 | 18 | 16 | 0.76 | 0.75 | - | yes | Open |
| 1667 | 61.33722549661165 | -0.819095 | -13.0359 | 9 | 17 | 15 | 0.71 | 0.75 | - | yes | Open |
| 1929 | 61.5403621529323 | -1.30436 | -23.475 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1933 | 61.57391681282148 | -1.16749 | -24.8694 | 6 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1652 | 62.219745138858784 | -0.52042 | -10.0101 | 7 | 16 | 13 | 0.62 | 0.25 | - | yes | Open |
| 1658 | 62.88796762902868 | -0.494697 | -9.08329 | 0 | 15 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1662 | 63.58417140358565 | -0.511119 | -8.39735 | 0 | 15 | 15 | 0.71 | 0.00 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-8.794kcal/mol
Ligand efficiency (LE)
-0.3664kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-3.284
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
347.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.09
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
28.27kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
92.03kcal/mol
Minimised FF energy
63.76kcal/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.