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 8 Hydrophobic 8 π–π 2 Clashes 8 Severe clashes 1 ⚠ Hydrophobic exposure 37%

⚠️Partial hydrophobic solvent exposure

38% of hydrophobic surface appears solvent-exposed (9/24 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Non-polar atoms 24 Buried (contacted) 15 Exposed 9 LogP 3.61 H-bonds 8

Exposed fragments: phenyl (6/6 atoms exposed)phenyl (5/6 atoms exposed)

Final rank	56.07583128030849	Score	-19.1582
Inter norm	-0.63397	Intra norm	0.0352756
Top1000	no	Excluded	yes
Contacts	15	H-bonds	8
Artifact reason	excluded; geometry warning; 13 clashes; 1 protein clash
Residues	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ARG113;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: 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	13	Native recall	0.93
Jaccard	0.81	RMSD	-
H-bond strict	5	Strict recall	0.42
H-bond same residue+role	4	Role recall	0.44
H-bond same residue	4	Residue recall	0.50

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
538	4.059876719423027	-0.734767	-18.7415	4	14	13	0.93	0.22	-	no	Open
518	4.838841847067489	-0.707023	-21.3973	8	15	12	0.86	0.56	-	no	Open
536	4.975280915138606	-0.614593	-19.2906	3	14	12	0.86	0.33	-	no	Open
526	5.830023107093096	-0.628818	-13.4604	9	15	12	0.86	0.67	-	no	Open
527	54.42161012545774	-0.646841	-20.2254	8	11	11	0.79	0.44	-	no	Open
528	54.87847487419431	-0.662214	-17.5654	3	15	11	0.79	0.11	-	no	Open
523	6.4367160222158075	-0.588997	-18.175	6	10	8	0.57	0.22	-	yes	Open
521	7.380772793137295	-0.547771	-15.9705	4	14	12	0.86	0.11	-	yes	Open
535	55.42612367785169	-0.597474	-21.8524	6	14	12	0.86	0.44	-	yes	Open
525	55.632123504179624	-0.783984	-23.5524	6	12	12	0.86	0.44	-	yes	Open
522	55.8293672991579	-0.695344	-15.7456	6	17	13	0.93	0.56	-	yes	Open
539	56.067460029797125	-0.604526	-20.1548	8	10	8	0.57	0.22	-	yes	Open
537	56.07583128030849	-0.63397	-19.1582	8	15	13	0.93	0.44	-	yes	Current
531	56.20498635521801	-0.621706	-18.9682	8	15	12	0.86	0.44	-	yes	Open
534	56.24383403499827	-0.686544	-16.865	5	13	11	0.79	0.44	-	yes	Open
532	56.355210452372965	-0.791185	-23.7832	11	16	12	0.86	0.67	-	yes	Open
530	56.673317034601155	-0.738035	-25.3781	10	16	12	0.86	0.67	-	yes	Open
533	56.76336133939446	-0.801621	-20.4931	7	14	12	0.86	0.44	-	yes	Open
524	57.30184780143459	-0.684037	-18.1606	9	12	10	0.71	0.22	-	yes	Open
540	57.831617570171545	-0.684938	-20.6372	8	13	11	0.79	0.11	-	yes	Open
529	58.22518126800662	-0.679518	-22.1998	8	16	13	0.93	0.44	-	yes	Open
519	58.36317720368117	-0.727203	-19.5135	5	11	9	0.64	0.33	-	yes	Open
517	58.69234737024436	-0.846319	-27.3972	7	12	12	0.86	0.44	-	yes	Open
520	58.790972922280844	-0.632405	-19.5707	9	14	11	0.79	0.22	-	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.

KB_Leish_46