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, protein contact clashes

Interaction summary

Collapsible panels

H-bonds 13 Hydrophobic 11 π–π 2 Clashes 9 Severe clashes 0 ⚠ Hydrophobic exposure 52%

⚠️Partial hydrophobic solvent exposure

52% of hydrophobic surface appears solvent-exposed (11/21 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Non-polar atoms 21 Buried (contacted) 10 Exposed 11 LogP 3.37 H-bonds 13

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

Final rank	4.222170202454983	Score	-17.7305
Inter norm	-0.660286	Intra norm	0.00360073
Top1000	no	Excluded	no
Contacts	16	H-bonds	7
Artifact reason	geometry warning; 8 clashes; 9 protein contact clashes; moderate strain Δ 18.1
Residues	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;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: permissive.

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	14	Native recall	1.00
Jaccard	0.88	RMSD	-
H-bond strict	6	Strict recall	0.50
H-bond same residue+role	5	Role recall	0.56
H-bond same residue	4	Residue recall	0.50

Hydrogen bonds

Mode: permissive. 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
1982	4.222170202454983	-0.660286	-17.7305	7	16	14	1.00	0.56	-	no	Current
1974	4.4262270410253315	-0.740971	-20.2768	10	16	12	0.86	0.56	-	no	Open
1975	4.45274842101647	-0.758279	-12.7698	9	17	11	0.79	0.56	-	no	Open
1968	5.438313995646992	-0.650266	-9.77938	7	16	13	0.93	0.56	-	no	Open
1973	6.222292677621066	-0.928261	-18.0333	13	16	13	0.93	0.56	-	no	Open
1970	7.399358217084473	-0.805687	-23.0311	12	17	13	0.93	0.56	-	yes	Open
1980	7.946894023552692	-0.730013	-12.0035	13	14	12	0.86	0.56	-	yes	Open
1969	8.620860212205676	-0.803597	-15.4993	12	17	13	0.93	0.56	-	yes	Open
1981	9.399102798093862	-0.606652	-15.727	6	12	11	0.79	0.33	-	yes	Open
1977	54.154994270173894	-0.783391	-15.3726	10	16	12	0.86	0.44	-	yes	Open
1978	55.17602480913941	-0.876447	-19.2498	10	17	14	1.00	0.56	-	yes	Open
1971	56.71848567255773	-0.784472	-14.8388	11	17	13	0.93	0.44	-	yes	Open
1972	58.290966839401314	-0.676379	-15.4744	10	15	12	0.86	0.44	-	yes	Open
1976	58.42186118185697	-0.841314	-23.4557	10	15	13	0.93	0.33	-	yes	Open
1979	58.97992929203933	-0.662978	-13.7099	11	16	12	0.86	0.33	-	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.

Z104500108