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 6 Hydrophobic 14 π–π 0 Clashes 7 Severe clashes 1 ⚠ Hydrophobic exposure 50%

⚠️Partial hydrophobic solvent exposure

50% of hydrophobic surface appears solvent-exposed (14/28 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Non-polar atoms 28 Buried (contacted) 14 Exposed 14 LogP 5.31 H-bonds 6

Exposed fragments: phenyl (6/6 atoms exposed)phenyl (3/5 atoms exposed)phenyl (4/6 atoms exposed)aliphatic chain/group (1 atom exposed)

Final rank	11.480528841810624	Score	-21.8743
Inter norm	-0.536672	Intra norm	0.00315388
Top1000	no	Excluded	yes
Contacts	14	H-bonds	6
Artifact reason	excluded; geometry warning; 20 clashes; 1 protein clash; high strain Δ 87.5
Residues	B:ALA244;B:ALA90;B:ARG74;B:ASN245;B:GLY214;B:GLY215;B:GLY246;B:LYS211;B:LYS216;B:LYS89;B:MET70;B:PRO212;B:PRO213;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	8	Native recall	0.62
Jaccard	0.42	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
3629	8.55378472178489	-0.429013	-15.8256	2	16	0	0.00	-	-	no	Open
3470	9.090997661501621	-0.51775	-24.8241	3	22	11	0.85	-	-	no	Open
2947	9.527013969920343	-0.534875	-21.0252	5	20	0	0.00	-	-	no	Open
2948	10.531459154249703	-0.535812	-20.2478	3	19	0	0.00	-	-	yes	Open
3468	11.069343675573519	-0.541614	-22.1186	5	16	9	0.69	-	-	yes	Open
3471	11.480528841810624	-0.536672	-21.8743	6	14	8	0.62	-	-	yes	Current
3632	11.614992160978089	-0.531352	-20.3432	5	13	0	0.00	-	-	yes	Open
2945	12.137713196720746	-0.504208	-16.8537	4	19	0	0.00	-	-	yes	Open
2946	12.14306641781813	-0.648148	-20.6373	4	18	0	0.00	-	-	yes	Open
3469	12.288921221280622	-0.642522	-21.6137	5	16	8	0.62	-	-	yes	Open
3631	12.375223050763854	-0.619171	-27.0048	4	15	0	0.00	-	-	yes	Open
3630	14.853379403572742	-0.487577	-19.2322	4	12	0	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.

Z49643066