FAIRMol

Z1546616193

Pose ID 2639 Compound 1523 Pose 606

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 Z1546616193
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 mixed SASA done
Strain ΔE
11.9 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.53, Jaccard 0.53, H-bond role recall 0.40
Burial
91%
Hydrophobic fit
70%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.424 kcal/mol/HA) ✓ Good fit quality (FQ -11.13) ✓ Good H-bonds (3 bonds) ✓ Deep burial (91% SASA buried) ✓ Lipophilic contacts well-matched (70%) ✗ Moderate strain (11.9 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (3)
Score
-24.202
kcal/mol
LE
-1.424
kcal/mol/HA
Fit Quality
-11.13
FQ (Leeson)
HAC
17
heavy atoms
MW
236
Da
LogP
-0.21
cLogP
Strain ΔE
11.9 kcal/mol
SASA buried
91%
Lipo contact
70% BSA apolar/total
SASA unbound
428 Ų
Apolar buried
271 Ų

Interaction summary

HB 3 HY 14 PI 2 CLASH 1

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 rank-0.426Score-24.202
Inter norm-1.402Intra norm-0.022
Top1000noExcludedno
Contacts10H-bonds3
Artifact reasongeometry warning; 3 clashes; 3 protein contact clashes; 1 severe cofactor-context clash
Residues
ARG17 HIS241 LEU188 LEU226 LEU229 NDP302 PHE113 SER111 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 overlap10Native recall0.53
Jaccard0.53RMSD-
HB strict2Strict recall0.33
HB same residue+role2HB role recall0.40
HB same residue2HB residue recall0.40

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
606 -0.42605571642474716 -1.40154 -24.2021 3 10 10 0.53 0.40 - no Current

Molecular metrics

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

Scoring & efficiency
Docking score -24.202kcal/mol
Ligand efficiency (LE) -1.4237kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.133
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 17HA

Physicochemical properties
Molecular weight 236.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.21
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 11.85kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 19.02kcal/mol
Minimised FF energy 7.17kcal/mol

SASA & burial

✓ computed
SASA (unbound) 428.4Ų
Total solvent-accessible surface area of free ligand
BSA total 388.5Ų
Buried surface area upon binding
BSA apolar 270.6Ų
Hydrophobic contacts buried
BSA polar 118.0Ų
Polar contacts buried
Fraction buried 90.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 69.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1460.6Ų
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 1020.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)