FAIRMol

Z27167190

Pose ID 2530 Compound 1519 Pose 497

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 Z27167190
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
13.3 kcal/mol
Protein clashes
1
Internal clashes
2
Native overlap
contact recall 0.68, Jaccard 0.68, H-bond role recall 0.20
Burial
88%
Hydrophobic fit
79%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.792 kcal/mol/HA) ✓ Good fit quality (FQ -15.28) ✓ Good H-bonds (4 bonds) ✓ Deep burial (88% SASA buried) ✓ Lipophilic contacts well-matched (79%) ✗ Moderate strain (13.3 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (2)
Score
-37.621
kcal/mol
LE
-1.792
kcal/mol/HA
Fit Quality
-15.28
FQ (Leeson)
HAC
21
heavy atoms
MW
298
Da
LogP
3.73
cLogP
Strain ΔE
13.3 kcal/mol
SASA buried
88%
Lipo contact
79% BSA apolar/total
SASA unbound
544 Ų
Apolar buried
379 Ų

Interaction summary

HB 4 HY 17 PI 5 CLASH 2
Final rank-0.472Score-37.621
Inter norm-1.294Intra norm-0.497
Top1000noExcludedno
Contacts13H-bonds4
Artifact reasongeometry warning; 3 clashes; 2 protein contact clashes; 2 cofactor-context clashes; very favorable intra outlier
Residues
ARG17 GLY225 HIS241 LEU188 LEU226 LEU229 NDP302 PHE113 SER111 SER112 TYR191 TYR194 ARG287

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

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 overlap13Native recall0.68
Jaccard0.68RMSD-
HB strict1Strict recall0.17
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.20

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
497 -0.4722595407225927 -1.29417 -37.6213 4 13 13 0.68 0.20 - no Current
526 2.2391537873629246 -0.987496 -19.1768 4 13 0 0.00 0.00 - no Open
480 2.6097465461908618 -1.33883 -27.0162 8 13 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 -37.621kcal/mol
Ligand efficiency (LE) -1.7915kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -15.281
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 298.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.73
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 13.31kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 30.82kcal/mol
Minimised FF energy 17.52kcal/mol

SASA & burial

✓ computed
SASA (unbound) 544.4Ų
Total solvent-accessible surface area of free ligand
BSA total 479.5Ų
Buried surface area upon binding
BSA apolar 378.9Ų
Hydrophobic contacts buried
BSA polar 100.6Ų
Polar contacts buried
Fraction buried 88.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 79.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1595.7Ų
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 1019.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)