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 7 π–π 2 Clashes 10 Severe clashes 2 ⚠ Hydrophobic exposure 40%

⚠️Partial hydrophobic solvent exposure

41% of hydrophobic surface appears solvent-exposed (9/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Non-polar atoms 22 Buried (contacted) 13 Exposed 9 LogP 3.08 H-bonds 11

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

Final rank	8.978417792290314	Score	-13.28
Inter norm	-0.65673	Intra norm	0.2255
Top1000	no	Excluded	yes
Contacts	15	H-bonds	11
Artifact reason	excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 31.5
Residues	A:ARG137;A:ARG140;A:ARG141;A:ASN103;A:GLU136;A:HIS102;B:ARG113;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71

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	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
1205	6.573522161322076	-0.724954	-16.6408	11	20	0	0.00	0.00	-	no	Open
1602	7.50784821868786	-0.781282	-8.72956	11	15	13	0.93	0.67	-	no	Open
1204	7.874761906393162	-0.850938	-20.3513	11	22	0	0.00	0.00	-	no	Open
1605	8.978417792290314	-0.65673	-13.28	11	15	11	0.79	0.56	-	yes	Current
1607	8.983351690507558	-0.711598	-15.0003	11	18	13	0.93	0.44	-	yes	Open
1603	9.730650866272002	-0.84014	-20.2082	14	19	14	1.00	0.56	-	yes	Open
1201	9.857763884612188	-0.894293	-27.6817	15	24	0	0.00	0.00	-	yes	Open
1606	9.997737427300528	-0.765328	-18.9542	8	18	13	0.93	0.44	-	yes	Open
1604	10.735164826292568	-0.716841	-15.654	9	16	13	0.93	0.44	-	yes	Open
1202	11.739641317614172	-0.836062	-17.7445	12	23	0	0.00	0.00	-	yes	Open
1203	12.268638144740406	-0.700692	-3.65906	12	23	0	0.00	0.00	-	yes	Open
1200	12.318992356822505	-0.710369	-8.74402	9	20	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.

OHD_MAC_54