FAIRMol

Z594284200

Pose ID 2528 Compound 1804 Pose 495

DB fairmolDocking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
T04
L. major PTR1 L. major
Ligand Z594284200
PDB7PXX↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry high Native strong SASA done
Strain ΔE
18.1 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.58, Jaccard 0.58, H-bond role recall 0.60
Burial
88%
Hydrophobic fit
66%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.368 kcal/mol/HA) ✓ Good fit quality (FQ -10.96) ✓ Good H-bonds (5 bonds) ✓ Deep burial (88% SASA buried) ✓ Lipophilic contacts well-matched (66%) ✗ Moderate strain (18.1 kcal/mol) ✗ Geometry warnings
Score
-24.617
kcal/mol
LE
-1.368
kcal/mol/HA
Fit Quality
-10.96
FQ (Leeson)
HAC
18
heavy atoms
MW
255
Da
LogP
-1.97
cLogP
Strain ΔE
18.1 kcal/mol
SASA buried
88%
Lipo contact
66% BSA apolar/total
SASA unbound
466 Ų
Apolar buried
267 Ų

Interaction summary

HB 5 HY 12 PI 1 CLASH 2

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes
Final rank1.433Score-24.617
Inter norm-1.610Intra norm0.243
Top1000noExcludedno
Contacts11H-bonds5
Artifact reasongeometry warning; 2 clashes; 2 protein clashes; 2 cofactor-context clashes
Residues
ARG17 HIS241 LEU188 LEU226 LEU229 MET233 NDP302 PHE113 TYR191 TYR194 VAL230

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name7PXXContacts19
PoseOpen native poseHB0
IFP residues
ARG17 ASP181 GLY225 HIS241 LEU188 LEU226 LEU229 LYS198 MET233 NDP302 PHE113 PRO115 SER111 SER112 SER227 TYR191 TYR194 VAL230 ARG287
Current overlap11Native recall0.58
Jaccard0.58RMSD-
HB strict3Strict recall0.50
HB same residue+role3HB role recall0.60
HB same residue4HB residue recall0.80

Protein summary

308 residues
Protein targetT04Atoms4210
Residues308Chains3
Residue summaryLEU: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

Receptor context

1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1 Excluded HETATM 0
Kept cofactors / ions
A:NDP302

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
495 1.4327592782854721 -1.61033 -24.6174 5 11 11 0.58 0.60 - no Current
486 4.2190270944158375 -1.33561 -23.1766 15 15 0 0.00 0.00 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -24.617kcal/mol
Ligand efficiency (LE) -1.3676kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.961
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 18HA

Physicochemical properties
Molecular weight 255.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) -1.97
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 18.11kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -22.65kcal/mol
Minimised FF energy -40.76kcal/mol

SASA & burial

✓ computed
SASA (unbound) 465.6Ų
Total solvent-accessible surface area of free ligand
BSA total 407.2Ų
Buried surface area upon binding
BSA apolar 267.3Ų
Hydrophobic contacts buried
BSA polar 139.9Ų
Polar contacts buried
Fraction buried 87.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 65.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1474.2Ų
SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.
Receptor non-polar SASA 2179.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1017.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)