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 16 Hydrophobic 1 π–π 3 Clashes 12 Severe clashes 4 ⚠ Hydrophobic exposure 40%

⚠️Partial hydrophobic solvent exposure

40% of hydrophobic surface appears solvent-exposed (6/15 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Non-polar atoms 15 Buried (contacted) 9 Exposed 6 LogP -0.46 H-bonds 16

Exposed fragments: aliphatic ring (5/6 atoms exposed)aliphatic chain/group (1 atom exposed)

Final rank	59.085993303073906	Score	-27.1648
Inter norm	-0.871562	Intra norm	-0.134541
Top1000	no	Excluded	yes
Contacts	13	H-bonds	15
Artifact reason	excluded; geometry warning; 5 clashes; 4 protein clashes
Residues	A:ARG137;A:ARG141;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ASP10;B:CYS69;B:GLY70;B:HIS11;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	11	Native recall	0.79
Jaccard	0.69	RMSD	-
H-bond strict	7	Strict recall	0.58
H-bond same residue+role	5	Role recall	0.56
H-bond same residue	6	Residue recall	0.75

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
1193	8.066110401194027	-0.806478	-25.8075	11	14	13	0.93	0.44	-	no	Open
1204	8.277114907530335	-0.790437	-26.5875	16	16	14	1.00	0.78	-	no	Open
1197	10.316865543430374	-0.694642	-22.2911	12	16	13	0.93	0.44	-	yes	Open
1192	55.59959291546271	-0.796556	-25.9459	15	16	14	1.00	0.67	-	yes	Open
1202	56.284650417411996	-0.883223	-24.9235	12	16	13	0.93	0.67	-	yes	Open
1201	56.3601618888882	-0.758289	-23.5849	8	17	14	1.00	0.44	-	yes	Open
1191	57.09991218023253	-0.761191	-23.4482	12	17	13	0.93	0.56	-	yes	Open
1205	57.6121725659312	-0.888178	-26.9834	15	16	14	1.00	0.78	-	yes	Open
1194	57.93503217259306	-0.817452	-23.2627	16	16	14	1.00	0.89	-	yes	Open
1200	58.18487172026451	-0.755063	-25.2537	9	18	14	1.00	0.33	-	yes	Open
1190	58.4022912481681	-0.682252	-24.0012	11	15	12	0.86	0.44	-	yes	Open
1198	58.629151138180816	-0.922605	-26.9618	9	17	13	0.93	0.56	-	yes	Open
1195	59.085993303073906	-0.871562	-27.1648	15	13	11	0.79	0.56	-	yes	Current
1196	59.51155300876128	-0.840906	-25.3505	16	16	14	1.00	0.78	-	yes	Open
1203	59.72636018354132	-0.832033	-24.2447	16	15	13	0.93	0.78	-	yes	Open
1199	67.43720029122848	-0.966234	-29.1851	16	15	14	1.00	0.78	-	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.

MK127