Docking pose detail

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

Molecular report

Full metrics ↗

Reject Multiple quality flags — this pose should be deprioritised or discarded.

✓ Excellent LE (-0.879 kcal/mol/HA) ✓ Good fit quality (FQ -8.72) ✓ Good H-bonds (4 bonds) ✗ Very high strain energy (65.0 kcal/mol) ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-28.996

kcal/mol

-0.879

kcal/mol/HA

Fit Quality

-8.72

FQ (Leeson)

HAC

heavy atoms

457

LogP

4.33

cLogP

Strain ΔE

65.0 kcal/mol

SASA buried

computing…

Interaction summary

Collapsible panels

H-bonds 4 Hydrophobic 23 π–π 2 Clashes 11 Severe clashes 0

Final rank	8.400139745355878	Score	-28.9956
Inter norm	-0.935854	Intra norm	0.0571977
Top1000	no	Excluded	no
Contacts	22	H-bonds	4
Artifact reason	geometry warning; 13 clashes; 11 protein contact clashes; high strain Δ 65.0
Residues	C:ALA365;C:ARG287;C:ASP327;C:CYS52;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:SER14;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	0	Strict recall	0.00
H-bond same residue+role	0	Role recall	0.00
H-bond same residue	0	Residue recall	0.00

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
600	8.400139745355878	-0.935854	-28.9956	4	22	9	0.33	0.00	-	no	Current
599	12.820810734131001	-0.869848	-29.6263	8	22	8	0.30	0.20	-	yes	Open

Molecular metrics

FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.

✓ Metrics available

Scoring & efficiency

Docking score -28.996kcal/mol

Ligand efficiency (LE) -0.8787kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -8.718

LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe

Heavy atom count 33HA

Physicochemical properties

Molecular weight 457.5Da

Lipinski: ≤ 500 Da

LogP (cLogP) 4.33

Lipinski: ≤ 5

Rotatable bonds 7

Conformational strain (MMFF94s)

Strain energy (ΔE) 65.05kcal/mol

< 5 good · 5–10 marginal · > 10 problematic

Docked FF energy 8.47kcal/mol

Minimised FF energy -56.58kcal/mol

SASA & burial (FreeSASA)

not yet run

SASA has not been computed yet for this pose. It will be calculated automatically the next time this pose is loaded if a receptor PDB path is stored.

ulfkktlib_2629