FAIRMol

Z2694498001

Pose ID 2478 Compound 1654 Pose 445

DB SELECTIONDocking 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 Z2694498001
PDB7PXX↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
13.3 kcal/mol
Protein clashes
0
Internal clashes
11
Native overlap
contact recall 0.58, Jaccard 0.58, H-bond role recall 0.00
Burial
76%
Hydrophobic fit
79%
Reason: 11 internal clashes
11 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.955 kcal/mol/HA) ✓ Good fit quality (FQ -8.56) ✓ Good H-bonds (4 bonds) ✓ Deep burial (76% SASA buried) ✓ Lipophilic contacts well-matched (79%) ✗ Moderate strain (13.3 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-22.921
kcal/mol
LE
-0.955
kcal/mol/HA
Fit Quality
-8.56
FQ (Leeson)
HAC
24
heavy atoms
MW
317
Da
LogP
3.05
cLogP
Strain ΔE
13.3 kcal/mol
SASA buried
76%
Lipo contact
79% BSA apolar/total
SASA unbound
580 Ų
Apolar buried
350 Ų

Interaction summary

HB 4 HY 14 PI 4 CLASH 0

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
No clash · clashes detected for this pose.
Final rank0.386Score-22.921
Inter norm-1.039Intra norm0.084
Top1000noExcludedno
Contacts11H-bonds4
Artifact reasongeometry warning; 11 clashes; 1 protein contact clash
Residues
ARG17 GLY225 HIS241 LEU188 LEU226 LEU229 NDP302 PHE113 TYR191 TYR194 ARG287

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 strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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
445 0.3859480909107395 -1.03876 -22.9205 4 11 11 0.58 0.00 - no Current
427 1.8383264023119865 -1.33053 -30.8999 8 17 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 -22.921kcal/mol
Ligand efficiency (LE) -0.9550kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.559
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 24HA

Physicochemical properties
Molecular weight 317.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.05
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 13.26kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 130.91kcal/mol
Minimised FF energy 117.64kcal/mol

SASA & burial

✓ computed
SASA (unbound) 579.6Ų
Total solvent-accessible surface area of free ligand
BSA total 440.3Ų
Buried surface area upon binding
BSA apolar 349.8Ų
Hydrophobic contacts buried
BSA polar 90.5Ų
Polar contacts buried
Fraction buried 76.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 79.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1627.0Ų
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 1035.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)