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.
✓ Excellent LE (-0.646 kcal/mol/HA)
✓ Good fit quality (FQ -6.10)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (27.3 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-18.096
kcal/mol
LE
-0.646
kcal/mol/HA
Fit Quality
-6.10
FQ (Leeson)
HAC
28
heavy atoms
MW
418
Da
LogP
2.31
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 27.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 18
π–π 3
Clashes 10
Severe clashes 2
| Final rank | 7.652298114087278 | Score | -18.0955 |
|---|---|---|---|
| Inter norm | -0.780266 | Intra norm | 0.133999 |
| Top1000 | no | Excluded | yes |
| Contacts | 14 | H-bonds | 4 |
| Artifact reason | excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 28.4 | ||
| Residues | A:ARG17;A:ASP232;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:TYR114;A:TYR191;A:TYR194;A:VAL230 | ||
Protein summary
308 residues
| Protein target | T04 | Atoms | 4210 |
|---|---|---|---|
| Residues | 308 | Chains | 3 |
| Residue summary | LEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 7PXX | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 8 |
| IFP residues | A:ARG17; A:ASP181; A:GLY225; A:HIS241; A:LEU188; A:LEU226; A:LEU229; A:LYS198; A:MET233; A:NDP302; A:PHE113; A:PRO115; A:SER111; A:SER112; A:SER227; A:TYR191; A:TYR194; A:VAL230; D:ARG287 | ||
| Current overlap | 12 | Native recall | 0.63 |
| Jaccard | 0.57 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.17 |
| H-bond same residue+role | 1 | Role recall | 0.20 |
| H-bond same residue | 1 | Residue recall | 0.20 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1154 | 3.455483282259186 | -0.797959 | -22.3262 | 3 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1153 | 3.792622322870476 | -0.913465 | -26.585 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 681 | 3.9202211576991077 | -0.867607 | -20.8277 | 1 | 16 | 13 | 0.68 | 0.20 | - | no | Open |
| 2998 | 4.932910708271619 | -0.805593 | -16.583 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 888 | 5.051105065220069 | -1.07915 | -27.8339 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1157 | 5.193288666352899 | -0.82969 | -20.9981 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2230 | 5.223166233445712 | -1.03439 | -29.2529 | 8 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2996 | 5.234769420037619 | -0.747674 | -19.4635 | 4 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 679 | 5.270745593537792 | -0.830221 | -20.0671 | 2 | 14 | 13 | 0.68 | 0.20 | - | no | Open |
| 2872 | 5.576678141058489 | -0.852682 | -26.8534 | 6 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1645 | 5.6475665109606314 | -0.743004 | -19.7914 | 10 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1256 | 5.809293602793586 | -0.78044 | -19.9576 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 885 | 6.046030679998927 | -1.10102 | -28.0056 | 9 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 947 | 6.294291760706889 | -0.884802 | -22.5222 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 866 | 6.4480727210065325 | -0.883006 | -24.7401 | 4 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 1092 | 6.48097284444869 | -0.939115 | -25.3022 | 9 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1423 | 7.031659006603102 | -0.758324 | -20.9744 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1096 | 7.661992605875019 | -0.818754 | -22.3665 | 11 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2228 | 5.081238188657859 | -0.905534 | -26.475 | 2 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 678 | 5.2620353657173045 | -0.879437 | -22.3358 | 1 | 16 | 13 | 0.68 | 0.20 | - | yes | Open |
| 2873 | 5.7277149441098185 | -0.702311 | -16.248 | 6 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1644 | 5.854679509466811 | -0.58086 | -14.6789 | 7 | 6 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1095 | 6.101074758934573 | -0.799381 | -21.7723 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1091 | 6.138860459270093 | -0.900977 | -25.0783 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1421 | 6.478951682533666 | -0.679595 | -18.0353 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1097 | 6.597215629412794 | -0.919989 | -24.4716 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1643 | 6.833006811312331 | -0.803657 | -21.4576 | 9 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1255 | 6.904703759756841 | -0.729521 | -21.2294 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 946 | 6.996370583854608 | -0.980306 | -26.038 | 9 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1422 | 7.322251446621175 | -0.791024 | -19.9765 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 677 | 7.3480655455798844 | -0.845139 | -22.6858 | 2 | 15 | 14 | 0.74 | 0.40 | - | yes | Open |
| 682 | 7.652298114087278 | -0.780266 | -18.0955 | 4 | 14 | 12 | 0.63 | 0.20 | - | yes | Current |
| 680 | 8.226843588211862 | -0.840162 | -22.8609 | 3 | 14 | 13 | 0.68 | 0.20 | - | yes | Open |
| 1254 | 8.281786783790555 | -0.738901 | -15.3927 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1094 | 8.333903379115103 | -0.931188 | -24.7579 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2871 | 8.352331428413027 | -0.877673 | -24.4346 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2874 | 8.392046613805281 | -0.721246 | -20.8386 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1093 | 8.407510719749546 | -0.950939 | -25.3338 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1158 | 8.495313073555101 | -0.893867 | -24.4493 | 12 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1420 | 8.558397902648487 | -0.740604 | -21.7289 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 886 | 8.643799673838345 | -1.1274 | -32.088 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 887 | 8.715459208465308 | -1.09552 | -25.2611 | 16 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3000 | 8.875855606177804 | -0.787169 | -21.1681 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2999 | 8.902143279574386 | -0.744787 | -20.0162 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3001 | 9.120427154548356 | -0.684223 | -19.9638 | 4 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1425 | 9.232185842264922 | -0.762276 | -19.7745 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2997 | 9.340188132370832 | -0.85198 | -23.3125 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 948 | 9.835267617351516 | -1.06188 | -26.6246 | 11 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 884 | 9.894423886472342 | -1.19394 | -32.9525 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1155 | 9.92086682541698 | -0.901356 | -19.8962 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 944 | 9.944535314332068 | -1.00551 | -27.6645 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 945 | 10.162450626020327 | -1.11084 | -29.4054 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 949 | 10.217071874414978 | -1.11762 | -30.5736 | 10 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1156 | 10.940830891656022 | -0.998543 | -27.4325 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1424 | 11.871839796121611 | -0.753027 | -20.883 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 950 | 12.02511514163624 | -0.989168 | -26.4062 | 9 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2231 | 12.58126833361177 | -0.948641 | -25.7799 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2229 | 13.612423580671187 | -0.949539 | -24.8589 | 4 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 867 | 15.905024305343803 | -0.780121 | -19.612 | 2 | 20 | 0 | 0.00 | 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
-18.096kcal/mol
Ligand efficiency (LE)
-0.6463kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.101
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
417.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.31
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.30kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
23.85kcal/mol
Minimised FF energy
-3.45kcal/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.