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 6 Hydrophobic 2 π–π 1 Clashes 8 Severe clashes 2 ⚠ Hydrophobic exposure 61%

🚨Solvent-exposed hydrophobic surface — desolvation penalty likely

62% of hydrophobic surface is solvent-exposed (8/13 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.

Non-polar atoms 13 Buried (contacted) 5 Exposed 8 LogP 2.86 H-bonds 6

Exposed fragments: phenyl (6/6 atoms exposed)aliphatic chain/group (2 atoms exposed)

Final rank	6.033349552671407	Score	-17.8197
Inter norm	-0.953792	Intra norm	0.0628095
Top1000	no	Excluded	yes
Contacts	12	H-bonds	6
Artifact reason	excluded; geometry warning; 8 clashes; 2 protein clashes
Residues	A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:LEU101;A:TYR49

Protein summary

155 residues

Protein target	T10	Atoms	4590
Residues	155	Chains	1
Residue summary	ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140

Native ligand reference

★ reference

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

Name	6FXW	Contacts	17
Pose	Open native pose	H-bonds	16
IFP residues	A:ALA15; A:ARG116; A:ARG140; A:ARG144; A:ASN106; A:ASP13; A:CYS72; A:GLY73; A:GLY75; A:GLY77; A:HIS105; A:HIS14; A:HIS141; A:ILE76; A:LEU101; A:THR74; A:TYR49
Current overlap	12	Native recall	0.71
Jaccard	0.71	RMSD	-
H-bond strict	5	Strict recall	0.38
H-bond same residue+role	4	Role recall	0.36
H-bond same residue	4	Residue recall	0.36

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
2063	3.4879142678187636	-1.16602	-20.0714	6	16	0	0.00	0.00	-	no	Open
1764	4.418207854043663	-1.0602	-21.537	12	14	13	0.76	0.45	-	no	Open
1768	4.686807923398322	-1.19277	-19.4594	9	14	13	0.76	0.45	-	yes	Open
2061	4.862111215327307	-1.08728	-19.3853	6	16	0	0.00	0.00	-	yes	Open
2062	5.118902326671321	-0.909129	-19.4755	8	13	0	0.00	0.00	-	yes	Open
1769	5.907084249762375	-1.07326	-19.1445	5	14	11	0.65	0.36	-	yes	Open
1765	6.033349552671407	-0.953792	-17.8197	6	12	12	0.71	0.36	-	yes	Current
1770	6.976321870869495	-1.25143	-27.5261	9	13	12	0.71	0.45	-	yes	Open
1771	8.283244065115673	-1.07815	-25.2475	8	16	16	0.94	0.36	-	yes	Open
1766	8.549245249550346	-1.04113	-23.678	9	12	11	0.65	0.45	-	yes	Open
2064	10.114048737460498	-0.907043	-19.2838	12	16	0	0.00	0.00	-	yes	Open
1767	10.855984804770271	-0.956867	-24.9133	5	17	17	1.00	0.27	-	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.

Z49547116