FAIRMol

ulfkktlib_1929

Pose ID 2887 Compound 2282 Pose 177

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
T05
L. major PTR1 L. major
Ligand ulfkktlib_1929
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
Weak or marginal quality
Binding strong Geometry medium Native strong SASA done
Strain ΔE
19.1 kcal/mol
Protein clashes
3
Internal clashes
4
Native overlap
contact recall 0.65, Jaccard 0.52, H-bond role recall 0.33
Burial
86%
Hydrophobic fit
69%
Reason: no major geometry red flags detected
3 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.944 kcal/mol/HA) ✓ Good fit quality (FQ -9.01) ✓ Strong H-bond network (11 bonds) ✓ Deep burial (86% SASA buried) ✓ Lipophilic contacts well-matched (69%) ✗ Moderate strain (19.1 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-27.379
kcal/mol
LE
-0.944
kcal/mol/HA
Fit Quality
-9.01
FQ (Leeson)
HAC
29
heavy atoms
MW
415
Da
LogP
2.41
cLogP
Strain ΔE
19.1 kcal/mol
SASA buried
86%
Lipo contact
69% BSA apolar/total
SASA unbound
627 Ų
Apolar buried
369 Ų

Interaction summary

HB 11 HY 18 PI 2 CLASH 4

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 rank3.863Score-27.379
Inter norm-1.138Intra norm0.194
Top1000noExcludedno
Contacts15H-bonds11
Artifact reasongeometry warning; 16 clashes; 2 protein clashes; 2 cofactor-context clashes
Residues
ARG17 ASP181 GLY225 LEU188 LEU226 LEU229 MET183 NDP302 PHE113 SER111 SER112 TYR194 VAL228 VAL230 ARG287

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
NameligandContacts17
PoseOpen native poseHB0
IFP residues
ARG17 GLY225 HIS241 LEU188 LEU226 LEU229 LYS198 MET233 NDP302 PHE113 PRO115 SER111 SER227 TYR191 TYR194 VAL230 ARG287
Current overlap11Native recall0.65
Jaccard0.52RMSD-
HB strict2Strict recall0.29
HB same residue+role2HB role recall0.33
HB same residue2HB residue recall0.40

Protein summary

274 residues
Protein targetT05Atoms4108
Residues274Chains2
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
176 1.2578228308153128 -1.13372 -30.37 5 19 0 0.00 0.00 - no Open
177 3.8629845073390787 -1.13811 -27.3788 11 15 11 0.65 0.33 - no Current
149 4.261610725055512 -0.930298 -27.5716 12 15 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 -27.379kcal/mol
Ligand efficiency (LE) -0.9441kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.012
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 415.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.41
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 19.15kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 62.78kcal/mol
Minimised FF energy 43.64kcal/mol

SASA & burial

✓ computed
SASA (unbound) 627.2Ų
Total solvent-accessible surface area of free ligand
BSA total 538.5Ų
Buried surface area upon binding
BSA apolar 369.4Ų
Hydrophobic contacts buried
BSA polar 169.1Ų
Polar contacts buried
Fraction buried 85.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 68.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1597.7Ų
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 1032.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)