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 (-0.701 kcal/mol/HA) ✓ Good fit quality (FQ -6.69) ✗ Very high strain energy (24.5 kcal/mol) ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-20.314

kcal/mol

-0.701

kcal/mol/HA

Fit Quality

-6.69

FQ (Leeson)

HAC

heavy atoms

428

LogP

4.13

cLogP

Strain ΔE

24.5 kcal/mol

SASA buried

computing…

Interaction summary

Collapsible panels

H-bonds 1 Hydrophobic 24 π–π 2 Clashes 5 Severe clashes 0

Final rank	3.196696243841163	Score	-20.3144
Inter norm	-0.754096	Intra norm	0.0535976
Top1000	no	Excluded	no
Contacts	13	H-bonds	1
Artifact reason	geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 24.5
Residues	A:ARG17;A:HIS241;A:LEU188;A:LEU189;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:TYR191;A:TYR194;D:ARG287

Protein summary

308 residues

Protein target	T04	Atoms	4210
Residues	308	Chains	3
Residue summary	LEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108

Native ligand reference

★ reference

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

Name	7PXX	Contacts	19
Pose	Open native pose	H-bonds	8
IFP residues	A:ARG17; A:ASP181; A:GLY225; A:HIS241; A:LEU188; A:LEU226; A:LEU229; A:LYS198; A:MET233; A:NDP302; A:PHE113; A:PRO115; A:SER111; A:SER112; A:SER227; A:TYR191; A:TYR194; A:VAL230; D:ARG287
Current overlap	12	Native recall	0.63
Jaccard	0.60	RMSD	-
H-bond strict	1	Strict recall	0.17
H-bond same residue+role	1	Role recall	0.20
H-bond same residue	1	Residue recall	0.20

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
370	2.3383136773503708	-0.872658	-23.5022	2	15	0	0.00	0.00	-	no	Open
1454	3.196696243841163	-0.754096	-20.3144	1	13	12	0.63	0.20	-	no	Current
1453	3.6035711837592688	-0.692876	-14.8813	2	11	11	0.58	0.00	-	no	Open
513	3.9819855414167846	-0.770045	-22.0967	4	17	0	0.00	0.00	-	no	Open
397	5.290306243752046	-0.779382	-19.7942	3	19	0	0.00	0.00	-	no	Open
1847	5.4312798056880816	-0.874831	-22.5239	5	16	0	0.00	0.00	-	no	Open
512	9.10946685161051	-0.785602	-19.0233	7	16	0	0.00	0.00	-	yes	Open
396	55.739825177777384	-0.776563	-17.428	3	18	0	0.00	0.00	-	yes	Open
369	57.473277396142976	-1.07679	-20.459	3	18	0	0.00	0.00	-	yes	Open
1846	58.78976647395454	-0.768065	-20.3155	3	15	0	0.00	0.00	-	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 -20.314kcal/mol

Ligand efficiency (LE) -0.7005kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -6.687

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

Heavy atom count 29HA

Physicochemical properties

Molecular weight 427.5Da

Lipinski: ≤ 500 Da

LogP (cLogP) 4.13

Lipinski: ≤ 5

Rotatable bonds 6

Conformational strain (MMFF94s)

Strain energy (ΔE) 24.52kcal/mol

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

Docked FF energy 70.04kcal/mol

Minimised FF energy 45.52kcal/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.

Z19456393