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.

✓ Acceptable LE (-0.275 kcal/mol/HA) ✓ Good fit quality (FQ -2.78) ✗ Very high strain energy (46.1 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-9.632

kcal/mol

-0.275

kcal/mol/HA

Fit Quality

-2.78

FQ (Leeson)

HAC

heavy atoms

497

LogP

5.57

cLogP

Strain ΔE

46.1 kcal/mol

SASA buried

computing…

Interaction summary

Collapsible panels

H-bonds 0 Hydrophobic 24 π–π 2 Clashes 4 Severe clashes 0

Final rank	5.99285455169243	Score	-9.6321
Inter norm	-0.343411	Intra norm	0.068208
Top1000	no	Excluded	no
Contacts	14	H-bonds	0
Artifact reason	geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 46.1
Residues	A:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58

Protein summary

493 residues

Protein target	T18	Atoms	7550
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:319; TYR:294; ASP:276; MET:221

Native ligand reference

★ reference

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

Name	6RB5	Contacts	13
Pose	Open native pose	H-bonds	0
IFP residues	A:ASP116; A:GLU18; A:GLY112; A:ILE106; A:LEU17; A:MET113; A:SER109; A:THR117; A:THR335; A:TRP21; A:TYR110; A:VAL53; A:VAL58
Current overlap	9	Native recall	0.69
Jaccard	0.50	RMSD	-
H-bond strict	0	Strict recall	-
H-bond same residue+role	0	Role recall	-
H-bond same residue	0	Residue recall	-

Hydrogen bonds

No hydrogen bonds detected for this pose.

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
1145	5.053295479177787	-0.406553	-14.2755	0	13	9	0.69	-	-	no	Open
1142	5.99285455169243	-0.343411	-9.6321	0	14	9	0.69	-	-	no	Current
1141	6.605514095989894	-0.529926	-18.6019	3	16	10	0.77	-	-	no	Open
1144	54.937532535408586	-0.527897	-18.2113	2	12	9	0.69	-	-	no	Open
1140	55.162871455112494	-0.419673	-11.7293	2	14	9	0.69	-	-	yes	Open
1139	55.9285204926705	-0.605588	-21.872	4	13	9	0.69	-	-	yes	Open
1138	56.614345258143196	-0.387545	-13.1406	2	11	7	0.54	-	-	yes	Open
1143	57.84369050541565	-0.533901	-15.1736	4	15	10	0.77	-	-	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 -9.632kcal/mol

Ligand efficiency (LE) -0.2752kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -2.776

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

Heavy atom count 35HA

Physicochemical properties

Molecular weight 496.7Da

Lipinski: ≤ 500 Da

LogP (cLogP) 5.57

Lipinski: ≤ 5

Rotatable bonds 4

Conformational strain (MMFF94s)

Strain energy (ΔE) 46.08kcal/mol

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

Docked FF energy 80.41kcal/mol

Minimised FF energy 34.33kcal/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.

TC72