FAIRMol

ulfkktlib_1294

Pose ID 2154 Compound 1463 Pose 121

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_1294
PDB7PXX↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Strong hit SASA cached
Strong candidate with consistent geometry
Binding strong Geometry high Native mixed SASA done
Strain ΔE
14.7 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.42, Jaccard 0.40, H-bond role recall 0.20
Burial
95%
Hydrophobic fit
85%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Strong hit Multiple positive indicators. High-priority candidate for follow-up.
✓ Excellent LE (-2.416 kcal/mol/HA) ✓ Good fit quality (FQ -14.46) ✓ Good H-bonds (5 bonds) ✓ Deep burial (95% SASA buried) ✓ Lipophilic contacts well-matched (85%) ✗ Moderate strain (14.7 kcal/mol) ✗ Minor protein-contact clashes (3)
Score
-24.155
kcal/mol
LE
-2.416
kcal/mol/HA
Fit Quality
-14.46
FQ (Leeson)
HAC
10
heavy atoms
MW
142
Da
LogP
-1.09
cLogP
Strain ΔE
14.7 kcal/mol
SASA buried
95%
Lipo contact
85% BSA apolar/total
SASA unbound
341 Ų
Apolar buried
275 Ų

Interaction summary

HB 5 HY 7 PI 2 CLASH 2
Final rank-2.017Score-24.155
Inter norm-2.532Intra norm0.117
Top1000noExcludedno
Contacts9H-bonds5
Artifact reason3 protein contact clashes; 4 cofactor-context clashes
Residues
ARG17 ASP181 GLY225 LEU18 LEU226 NDP302 PHE113 SER111 TYR194

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 overlap8Native recall0.42
Jaccard0.40RMSD-
HB strict1Strict recall0.17
HB same residue+role1HB role recall0.20
HB same residue2HB residue recall0.40

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
124 -2.0332896796879063 -2.38661 -23.2888 5 9 8 0.42 0.20 - no Open
121 -2.0165574332020455 -2.53234 -24.1554 5 9 8 0.42 0.20 - 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 -24.155kcal/mol
Ligand efficiency (LE) -2.4155kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -14.464
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) 14.74kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 32.31kcal/mol
Minimised FF energy 17.57kcal/mol

SASA & burial

✓ computed
SASA (unbound) 340.7Ų
Total solvent-accessible surface area of free ligand
BSA total 323.1Ų
Buried surface area upon binding
BSA apolar 275.1Ų
Hydrophobic contacts buried
BSA polar 48.1Ų
Polar contacts buried
Fraction buried 94.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 85.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1444.4Ų
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 1023.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)