Docking pose detail

Molecular metrics status: done

Cached molecular metrics are available for this pose.

Metrics cached · SASA missing

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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 (-0.546 kcal/mol/HA) ✓ Good fit quality (FQ -5.32) ✗ Very high strain energy (59.1 kcal/mol) ✗ Geometry warnings ℹ SASA not computed

Score

-16.921

kcal/mol

-0.546

kcal/mol/HA

Fit Quality

-5.32

FQ (Leeson)

HAC

heavy atoms

482

LogP

3.47

cLogP

Strain ΔE

59.1 kcal/mol

SASA buried

computing…

Overall: Promising but geometrically suspicious

Binding evidence: strong

Native-like contacts: strong

Ligand efficiency: excellent

Geometry reliability: low

Reason: geometry warning, clashes, strain 59.1 kcal/mol

Interaction summary

Collapsible panels

H-bonds 2 Hydrophobic 16 π–π 4 Clashes 4 Severe clashes 1 ⚠ Hydrophobic exposure 38%

⚠️Partial hydrophobic solvent exposure

39% of hydrophobic surface appears solvent-exposed (7/18 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Non-polar atoms 18 Buried (contacted) 11 Exposed 7 LogP 3.47 H-bonds 2

Exposed fragments: phenyl (6/6 atoms exposed)aliphatic chain/group (1 atom exposed)

Final rank	7.28013185618045	Score	-16.9205
Inter norm	-0.727588	Intra norm	0.181765
Top1000	no	Excluded	yes
Contacts	14	H-bonds	2
Artifact reason	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 70.1
Residues	A:ARG17;A:ASP232;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER227;A:TYR191;A:TYR194;A:VAL230;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	13	Native recall	0.68
Jaccard	0.65	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
1254	7.85409601025796	-0.709052	-18.6046	3	13	13	0.68	0.20	-	no	Open
1253	7.28013185618045	-0.727588	-16.9205	2	14	13	0.68	0.20	-	yes	Current

Molecular metrics

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

✓ Metrics available

Scoring & efficiency

Docking score -16.921kcal/mol

Ligand efficiency (LE) -0.5458kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -5.318

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

Heavy atom count 31HA

Physicochemical properties

Molecular weight 481.9Da

Lipinski: ≤ 500 Da

LogP (cLogP) 3.47

Lipinski: ≤ 5

Rotatable bonds 7

Conformational strain (MMFF94s)

Strain energy (ΔE) 59.15kcal/mol

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

Docked FF energy 116.20kcal/mol

Minimised FF energy 57.05kcal/mol

SASA & burial (FreeSASA)

not yet run

SASA has not been computed yet for this pose. Queue a background recompute to populate FreeSASA burial metrics without blocking the page.

Z44857448