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 14 Hydrophobic 7 π–π 3 Clashes 12 Severe clashes 1 ⚠ Hydrophobic exposure 55%

⚠️Partial hydrophobic solvent exposure

55% of hydrophobic surface appears solvent-exposed (11/20 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Non-polar atoms 20 Buried (contacted) 9 Exposed 11 LogP 3.49 H-bonds 14

Exposed fragments: phenyl (6/6 atoms exposed)phenyl (4/5 atoms exposed)aliphatic chain/group (1 atom exposed)

Final rank	11.157916238835117	Score	-18.1734
Inter norm	-0.73604	Intra norm	0.168122
Top1000	no	Excluded	yes
Contacts	18	H-bonds	14
Artifact reason	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 81.1
Residues	A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49

Protein summary

302 residues

Protein target	T12	Atoms	4598
Residues	302	Chains	2
Residue summary	ARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121

Native ligand reference

★ reference

Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.

Name	6FXS	Contacts	16
Pose	Open native pose	H-bonds	16
IFP residues	A:ARG140; A:ARG144; A:ASN106; A:HIS105; A:HIS141; B:ARG46; B:ASP13; B:CYS72; B:GLY73; B:GLY75; B:GLY77; B:HIS14; B:ILE15; B:ILE76; B:SER74; B:TYR49
Current overlap	16	Native recall	1.00
Jaccard	0.89	RMSD	-
H-bond strict	4	Strict recall	0.33
H-bond same residue+role	4	Role recall	0.40
H-bond same residue	6	Residue recall	0.60

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
2189	6.2549786602353965	-0.541266	-18.3293	5	13	0	0.00	0.00	-	no	Open
2020	6.514861570310698	-0.76411	-23.5694	12	12	0	0.00	0.00	-	no	Open
1783	6.950575190858147	-0.839005	-28.2282	10	19	15	0.94	0.50	-	no	Open
1785	7.137334248492328	-0.79131	-26.1268	10	19	15	0.94	0.50	-	no	Open
1675	7.613572299040539	-0.895442	-25.0169	6	16	0	0.00	0.00	-	no	Open
2186	8.802925846494116	-0.586692	-20.2998	6	13	0	0.00	0.00	-	yes	Open
1676	9.117457218929014	-1.09123	-31.7486	6	19	0	0.00	0.00	-	yes	Open
1784	9.34533056522237	-0.756987	-19.5123	12	18	15	0.94	0.40	-	yes	Open
2018	9.489533470844961	-0.535597	-15.6174	6	12	0	0.00	0.00	-	yes	Open
1782	11.157916238835117	-0.73604	-18.1734	14	18	16	1.00	0.40	-	yes	Current
1674	11.876460157334963	-1.01474	-29.0572	6	20	0	0.00	0.00	-	yes	Open
2187	12.025101305621874	-0.594117	-11.3887	5	11	0	0.00	0.00	-	yes	Open
2017	12.685369507422376	-0.726099	-16.0151	9	16	0	0.00	0.00	-	yes	Open
2188	13.088714632755241	-0.613783	-15.551	4	13	0	0.00	0.00	-	yes	Open
2019	16.076583130333834	-0.706646	-19.4135	8	14	0	0.00	0.00	-	yes	Open
1677	21.001853365483996	-0.893055	-20.3115	5	24	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.

Z49576389