Docking pose detail

Molecular metrics status: queued

Pose metrics recompute is queued in the background.

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.

Strict H-bonds Permissive H-bonds

Overall: Promising but geometrically suspicious

Binding evidence: strong

Native-like contacts: strong

Ligand efficiency: weak

Geometry reliability: low

Reason: geometry warning, clashes

Interaction summary

Collapsible panels

H-bonds 9 Hydrophobic 6 π–π 3 Clashes 12 Severe clashes 2 ⚠ Hydrophobic exposure 38%

⚠️Partial hydrophobic solvent exposure

38% of hydrophobic surface appears solvent-exposed (8/21 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Non-polar atoms 21 Buried (contacted) 13 Exposed 8 LogP 3.94 H-bonds 9

Exposed fragments: phenyl (5/5 atoms exposed)aliphatic chain/group (3 atoms exposed)

Final rank	7.423647250767067	Score	-24.7125
Inter norm	-0.848999	Intra norm	-0.101482
Top1000	no	Excluded	yes
Contacts	15	H-bonds	9
Artifact reason	excluded; geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 19.5
Residues	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:SER43;B:SER71;B:TYR46

Protein summary

305 residues

Protein target	T21	Atoms	4646
Residues	305	Chains	2
Residue summary	ARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112

Native ligand reference

★ reference

Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.

Name	3K7O	Contacts	14
Pose	Open native pose	H-bonds	16
IFP residues	A:ARG137; A:ARG141; A:ASN103; A:HIS102; A:HIS138; B:ASP10; B:CYS69; B:GLY70; B:GLY74; B:HIS11; B:ILE73; B:PRO12; B:SER71; B:TYR46
Current overlap	11	Native recall	0.79
Jaccard	0.61	RMSD	-
H-bond strict	6	Strict recall	0.50
H-bond same residue+role	5	Role recall	0.56
H-bond same residue	5	Residue recall	0.62

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
2648	3.3444729051117097	-0.867294	-19.2322	7	16	14	1.00	0.44	-	no	Open
2496	3.4148056444498964	-0.588856	-15.5631	3	13	0	0.00	0.00	-	no	Open
2650	3.7544534437867156	-0.819582	-21.6381	7	15	13	0.93	0.44	-	no	Open
2647	4.041832542714413	-0.849518	-21.4106	8	16	13	0.93	0.44	-	no	Open
2500	4.2433093025010225	-0.563028	-14.9829	7	9	0	0.00	0.00	-	no	Open
2652	6.215989086930342	-0.856496	-23.2677	11	16	13	0.93	0.56	-	no	Open
2499	4.74020812420196	-0.590042	-16.5878	3	8	0	0.00	0.00	-	yes	Open
2498	5.0000579044955265	-0.52552	-13.4691	5	11	0	0.00	0.00	-	yes	Open
2495	5.506685866479357	-0.661007	-19.5791	4	10	0	0.00	0.00	-	yes	Open
2646	5.853540269517021	-0.860641	-20.3082	8	14	10	0.71	0.33	-	yes	Open
2494	5.977722860201372	-0.733835	-16.4783	5	8	0	0.00	0.00	-	yes	Open
2651	7.423647250767067	-0.848999	-24.7125	9	15	11	0.79	0.56	-	yes	Current
2649	57.360493512990445	-0.853982	-18.6238	8	15	11	0.79	0.33	-	yes	Open
2497	57.92216540388382	-0.586733	-11.6874	5	9	0	0.00	0.00	-	yes	Open

Molecular metrics

FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.

⚠ Not yet computed

Molecular metrics have not been computed for this pose yet. This page now reads only cached values; use a background recompute when you want fresh metrics without slowing the UI.

Z46033750