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: mixed

Ligand efficiency: weak

Geometry reliability: low

Reason: geometry warning, clashes, protein contact clashes

Interaction summary

Collapsible panels

H-bonds 7 Hydrophobic 21 π–π 0 Clashes 8 Severe clashes 0

Final rank	5.709873247715905	Score	-24.443
Inter norm	-1.00507	Intra norm	0.190304
Top1000	no	Excluded	no
Contacts	21	H-bonds	7
Artifact reason	geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 35.6
Residues	C:ALA365;C:ARG287;C:ASP327;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER162;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55

Protein summary

493 residues

Protein target	T19	Atoms	7541
Residues	493	Chains	1
Residue summary	VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:330; TYR:294; ASP:264; MET:221

Native ligand reference

★ reference

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

Name	2WOV	Contacts	27
Pose	Open native pose	H-bonds	16
IFP residues	C:ALA284; C:ALA365; C:ARG222; C:ARG228; C:ARG287; C:ASN223; C:ASN254; C:GLN165; C:GLU202; C:GLY195; C:GLY196; C:GLY197; C:GLY286; C:ILE199; C:ILE285; C:LEU227; C:LEU334; C:LYS60; C:MET333; C:NDP800; C:PHE198; C:PHE367; C:PRO167; C:SER200; C:TYR221; C:VAL194; C:VAL366
Current overlap	9	Native recall	0.33
Jaccard	0.23	RMSD	-
H-bond strict	2	Strict recall	0.17
H-bond same residue+role	2	Role recall	0.40
H-bond same residue	1	Residue recall	0.25

Hydrogen bonds

Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

π–π interactions

No π–π interactions detected for this pose.

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
285	3.7975692434007433	-0.576182	-16.4756	3	10	0	0.00	0.00	-	no	Open
215	3.9983476396616946	-0.734457	-19.426	5	15	0	0.00	0.00	-	no	Open
144	5.709873247715905	-1.00507	-24.443	7	21	9	0.33	0.40	-	no	Current

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.

OHD_TB2023_25