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 5 Hydrophobic 24 π–π 1 Clashes 12 Severe clashes 1 ⚠ Hydrophobic exposure 48%

⚠️Partial hydrophobic solvent exposure

48% of hydrophobic surface appears solvent-exposed (24/50 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Non-polar atoms 50 Buried (contacted) 26 Exposed 24 LogP 5.54 H-bonds 5

Exposed fragments: phenyl (6/6 atoms exposed)phenyl (6/6 atoms exposed)phenyl (6/6 atoms exposed)phenyl (5/5 atoms exposed)phenyl (2/3 atoms exposed)aliphatic chain/group (6 atoms exposed)

Final rank	59.283987640205225	Score	-21.1123
Inter norm	-0.30103	Intra norm	-0.0140795
Top1000	no	Excluded	yes
Contacts	19	H-bonds	5
Artifact reason	excluded; geometry warning; 24 clashes; 1 protein clash
Residues	B:ALA209;B:ALA77;B:ALA90;B:ARG74;B:ASN208;B:GLU82;B:GLY214;B:GLY215;B:GLY85;B:LEU73;B:LYS211;B:LYS216;B:LYS89;B:MET70;B:PHE83;B:PRO213;B:SER86;B:TRP81;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	12	Native recall	0.92
Jaccard	0.60	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

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
2716	10.83571217417063	-0.291969	-17.6888	5	17	11	0.85	-	-	no	Open
2711	11.06084785524299	-0.29294	-16.6624	7	20	13	1.00	-	-	no	Open
2713	11.29348106396997	-0.294147	-7.8876	5	20	11	0.85	-	-	no	Open
2712	11.863656546383929	-0.340291	-10.7957	8	20	11	0.85	-	-	yes	Open
2717	12.402269653403948	-0.325292	-14.5496	6	19	12	0.92	-	-	yes	Open
2718	12.55239592656736	-0.272417	-13.5625	6	19	11	0.85	-	-	yes	Open
2710	58.84162119186535	-0.370388	-12.6695	10	21	11	0.85	-	-	yes	Open
2709	59.2635373612701	-0.243634	-14.5773	6	20	13	1.00	-	-	yes	Open
2714	59.283987640205225	-0.30103	-21.1123	5	19	12	0.92	-	-	yes	Current
2715	59.92770749917743	-0.261891	-19.4658	4	17	12	0.92	-	-	yes	Open
2708	60.68454253812434	-0.32333	-20.7164	8	22	13	1.00	-	-	yes	Open
2719	61.312851546964666	-0.31478	-5.11887	7	18	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.

TC268