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 4 Hydrophobic 18 π–π 0 Clashes 10 Severe clashes 1 ⚠ Hydrophobic exposure 43%

⚠️Partial hydrophobic solvent exposure

44% of hydrophobic surface appears solvent-exposed (14/32 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Non-polar atoms 32 Buried (contacted) 18 Exposed 14 LogP 2.91 H-bonds 4

Exposed fragments: phenyl (6/6 atoms exposed)phenyl (6/6 atoms exposed)phenyl (6/6 atoms exposed)phenyl (4/5 atoms exposed)aliphatic chain/group (2 atoms exposed)

Final rank	57.50633805552734	Score	-19.7944
Inter norm	-0.5553	Intra norm	0.0203169
Top1000	no	Excluded	yes
Contacts	14	H-bonds	4
Artifact reason	excluded; geometry warning; 17 clashes; 1 protein clash
Residues	B:ALA209;B:ALA90;B:ARG74;B:GLY214;B:GLY215;B:LEU73;B:LYS211;B:LYS216;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:VAL88

Protein summary

489 residues

Protein target	T15	Atoms	7420
Residues	489	Chains	1
Residue summary	VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:204

Native ligand reference

★ reference

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

Name	9IFF	Contacts	13
Pose	Open native pose	H-bonds	0
IFP residues	B:ALA209; B:ARG74; B:ASN208; B:GLY214; B:GLY215; B:GLY85; B:LEU73; B:LYS211; B:MET70; B:PHE83; B:PRO212; B:PRO213; B:VAL88
Current overlap	10	Native recall	0.77
Jaccard	0.59	RMSD	-
H-bond strict	0	Strict recall	-
H-bond same residue+role	0	Role recall	-
H-bond same residue	0	Residue recall	-

Hydrogen bonds

Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

π–π interactions

No π–π interactions detected for this pose.

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
1672	5.344816565442786	-0.422546	-15.1222	1	13	7	0.54	-	-	no	Open
1661	5.674991595488361	-0.594473	-22.3725	0	18	10	0.77	-	-	no	Open
1663	5.750082510206906	-0.639234	-20.1296	2	17	11	0.85	-	-	no	Open
1666	7.213488367418346	-0.5746	-20.5192	2	18	12	0.92	-	-	no	Open
1665	57.06011464527769	-0.615927	-19.9083	2	17	10	0.77	-	-	no	Open
1664	57.827247425380584	-0.597529	-19.2601	2	17	10	0.77	-	-	no	Open
1670	7.376616762568746	-0.417984	-14.2224	2	13	8	0.62	-	-	yes	Open
1668	7.768974498168337	-0.632572	-23.1465	3	16	10	0.77	-	-	yes	Open
1660	56.155888436974166	-0.660871	-22.4906	1	15	8	0.62	-	-	yes	Open
1674	56.84073247134586	-0.687186	-22.9664	1	18	10	0.77	-	-	yes	Open
1667	56.98004377315742	-0.647582	-23.6119	1	17	10	0.77	-	-	yes	Open
1669	57.50633805552734	-0.5553	-19.7944	4	14	10	0.77	-	-	yes	Current
1675	57.757984598009834	-0.616439	-20.8961	1	18	9	0.69	-	-	yes	Open
1671	57.893679218791384	-0.455326	-17.4377	1	12	9	0.69	-	-	yes	Open
1673	57.921886256111904	-0.441795	-15.7639	1	16	11	0.85	-	-	yes	Open
1662	58.82042599855709	-0.565179	-20.2212	1	17	11	0.85	-	-	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.

OSA_Lib_183