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 11 Hydrophobic 5 π–π 2 Clashes 7 Severe clashes 1 ⚠ Hydrophobic exposure 42%

⚠️Partial hydrophobic solvent exposure

43% of hydrophobic surface appears solvent-exposed (9/21 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Non-polar atoms 21 Buried (contacted) 12 Exposed 9 LogP 3.8 H-bonds 11

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

Final rank	5.748547354495998	Score	-29.6204
Inter norm	-0.901664	Intra norm	-0.237582
Top1000	no	Excluded	yes
Contacts	15	H-bonds	11
Artifact reason	excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 19.9
Residues	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ARG113;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:PRO12;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	12	Native recall	0.86
Jaccard	0.71	RMSD	-
H-bond strict	7	Strict recall	0.58
H-bond same residue+role	6	Role recall	0.67
H-bond same residue	6	Residue recall	0.75

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
2549	5.579415176715019	-0.961739	-28.8283	8	16	12	0.86	0.44	-	no	Open
2542	5.877224075312539	-0.917853	-27.5112	10	15	11	0.79	0.44	-	no	Open
2546	6.210708960943309	-0.897654	-26.1805	8	16	11	0.79	0.33	-	no	Open
2547	6.485353369175215	-0.85166	-19.6966	10	16	13	0.93	0.33	-	no	Open
2543	6.555376617253203	-0.912801	-17.8154	10	15	12	0.86	0.44	-	no	Open
2544	5.748547354495998	-0.901664	-29.6204	11	15	12	0.86	0.67	-	yes	Current
2552	7.554472078266621	-0.908334	-29.3653	11	14	12	0.86	0.67	-	yes	Open
2550	9.050636645138342	-0.835091	-25.5035	9	15	13	0.93	0.67	-	yes	Open
2551	9.934600865281585	-0.765249	-14.1769	10	14	10	0.71	0.56	-	yes	Open
2548	55.80972890409987	-0.982394	-31.1369	11	15	13	0.93	0.67	-	yes	Open
2545	56.528733744967035	-0.970706	-26.8075	9	16	12	0.86	0.44	-	yes	Open
2553	60.178147449731696	-0.840908	-29.0499	9	16	12	0.86	0.44	-	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.

Z49620424