FAIRMol

ulfkktlib_1323

Pose ID 2157 Compound 1463 Pose 124

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 ulfkktlib_1323
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
16.6 kcal/mol
Protein clashes
0
Internal clashes
1
Native overlap
contact recall 0.42, Jaccard 0.40, H-bond role recall 0.20
Burial
94%
Hydrophobic fit
83%
Reason: no major geometry red flags detected
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-2.329 kcal/mol/HA) ✓ Good fit quality (FQ -13.95) ✓ Good H-bonds (5 bonds) ✓ Deep burial (94% SASA buried) ✓ Lipophilic contacts well-matched (83%) ✗ Moderate strain (16.6 kcal/mol) ✗ Geometry warnings
Score
-23.289
kcal/mol
LE
-2.329
kcal/mol/HA
Fit Quality
-13.95
FQ (Leeson)
HAC
10
heavy atoms
MW
142
Da
LogP
-1.09
cLogP
Strain ΔE
16.6 kcal/mol
SASA buried
94%
Lipo contact
83% BSA apolar/total
SASA unbound
339 Ų
Apolar buried
265 Ų

Interaction summary

HB 5 HY 7 PI 1 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-2.033Score-23.289
Inter norm-2.387Intra norm0.058
Top1000noExcludedno
Contacts9H-bonds5
Artifact reasongeometry warning; 1 clash; 1 protein contact clash; 3 cofactor-context clashes
Residues
ARG17 ASP181 GLY225 LEU18 LEU226 NDP302 PHE113 SER111 TYR194

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 overlap8Native recall0.42
Jaccard0.40RMSD-
HB strict1Strict recall0.17
HB same residue+role1HB role recall0.20
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
124 -2.0332896796879063 -2.38661 -23.2888 5 9 8 0.42 0.20 - no Current
121 -2.0165574332020455 -2.53234 -24.1554 5 9 8 0.42 0.20 - 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 -23.289kcal/mol
Ligand efficiency (LE) -2.3289kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -13.945
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 10HA

Physicochemical properties
Molecular weight 142.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) -1.09
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 16.64kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 34.22kcal/mol
Minimised FF energy 17.57kcal/mol

SASA & burial

✓ computed
SASA (unbound) 339.1Ų
Total solvent-accessible surface area of free ligand
BSA total 320.3Ų
Buried surface area upon binding
BSA apolar 265.5Ų
Hydrophobic contacts buried
BSA polar 54.8Ų
Polar contacts buried
Fraction buried 94.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 82.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1438.3Ų
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 1023.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)