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.

✓ Good LE (-0.329 kcal/mol/HA) ✓ Good fit quality (FQ -3.37) ✗ Very high strain energy (34.6 kcal/mol) ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-12.161

kcal/mol

-0.329

kcal/mol/HA

Fit Quality

-3.37

FQ (Leeson)

HAC

heavy atoms

503

LogP

2.45

cLogP

Strain ΔE

34.6 kcal/mol

SASA buried

computing…

Interaction summary

Collapsible panels

H-bonds 1 Hydrophobic 18 π–π 0 Clashes 6 Severe clashes 0 ⚠ Hydrophobic exposure 36%

⚠️Partial hydrophobic solvent exposure

36% of hydrophobic surface appears solvent-exposed (12/33 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Non-polar atoms 33 Buried (contacted) 21 Exposed 12 LogP 2.45 H-bonds 1

Exposed fragments: phenyl (4/6 atoms exposed)phenyl (5/6 atoms exposed)aliphatic chain/group (3 atoms exposed)

Final rank	54.38965444472142	Score	-12.1613
Inter norm	-0.329553	Intra norm	0.000870026
Top1000	no	Excluded	no
Contacts	11	H-bonds	1
Artifact reason	geometry warning; 14 clashes; 6 protein contact clashes
Residues	A:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER464;A:THR397;A:THR463

Protein summary

492 residues

Protein target	T20	Atoms	7539
Residues	492	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:264; MET:221

Native ligand reference

★ reference

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

Name	9IFH	Contacts	8
Pose	Open native pose	H-bonds	2
IFP residues	A:ASN402; A:GLU467; A:LEU399; A:PHE396; A:PRO398; A:SER394; A:SER470; A:THR397
Current overlap	6	Native recall	0.75
Jaccard	0.46	RMSD	-
H-bond strict	1	Strict recall	0.50
H-bond same residue+role	1	Role recall	1.00
H-bond same residue	1	Residue recall	1.00

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
1162	4.072534675538803	-0.309085	-12.6638	1	12	6	0.75	0.00	-	no	Open
1164	4.359107136993355	-0.341351	-12.9353	1	10	7	0.88	0.00	-	no	Open
1167	5.0846443451523395	-0.352021	-10.0825	1	11	6	0.75	1.00	-	no	Open
1165	53.99752494446551	-0.327407	-13.1599	2	12	7	0.88	1.00	-	no	Open
1163	54.38965444472142	-0.329553	-12.1613	1	11	6	0.75	1.00	-	no	Current
1161	55.42596700161146	-0.346415	-14.3782	1	10	7	0.88	0.00	-	yes	Open
1166	56.91093935509886	-0.461953	-17.9327	2	10	6	0.75	0.00	-	yes	Open
1168	58.174741114825395	-0.485314	-15.5783	2	11	7	0.88	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 -12.161kcal/mol

Ligand efficiency (LE) -0.3287kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -3.365

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

Heavy atom count 37HA

Physicochemical properties

Molecular weight 502.8Da

Lipinski: ≤ 500 Da

LogP (cLogP) 2.45

Lipinski: ≤ 5

Rotatable bonds 7

Conformational strain (MMFF94s)

Strain energy (ΔE) 34.57kcal/mol

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

Docked FF energy 206.94kcal/mol

Minimised FF energy 172.37kcal/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.

OSA_Lib_226