FAIRMol

ulfkktlib_3015

Pose ID 2911 Compound 2064 Pose 201

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
T05
L. major PTR1 L. major
Ligand ulfkktlib_3015
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
35.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.71, Jaccard 0.67, H-bond role recall 0.17
Burial
92%
Hydrophobic fit
81%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.200 kcal/mol/HA) ✓ Good fit quality (FQ -10.91) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (92% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ Very high strain energy (35.1 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-30.012
kcal/mol
LE
-1.200
kcal/mol/HA
Fit Quality
-10.91
FQ (Leeson)
HAC
25
heavy atoms
MW
338
Da
LogP
2.14
cLogP
Strain ΔE
35.1 kcal/mol
SASA buried
92%
Lipo contact
81% BSA apolar/total
SASA unbound
578 Ų
Apolar buried
435 Ų

Interaction summary

HB 6 HY 24 PI 2 CLASH 1
Final rank1.579Score-30.012
Inter norm-1.137Intra norm-0.064
Top1000noExcludedno
Contacts13H-bonds6
Artifact reasongeometry warning; 7 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 35.1
Residues
ARG17 ASP181 GLY225 HIS241 LEU188 LEU226 LEU229 MET233 NDP302 PHE113 TYR194 VAL230 ARG287

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

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 overlap12Native recall0.71
Jaccard0.67RMSD-
HB strict1Strict recall0.14
HB same residue+role1HB role recall0.17
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
201 1.578686044367408 -1.13658 -30.0121 6 13 12 0.71 0.17 - no Current
219 3.7042876154287123 -1.00078 -25.3496 11 14 0 0.00 0.00 - no Open
246 4.022063929996648 -0.817207 -24.6911 7 6 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 -30.012kcal/mol
Ligand efficiency (LE) -1.2005kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.913
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 338.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.14
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 35.15kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 116.59kcal/mol
Minimised FF energy 81.44kcal/mol

SASA & burial

✓ computed
SASA (unbound) 577.8Ų
Total solvent-accessible surface area of free ligand
BSA total 534.6Ų
Buried surface area upon binding
BSA apolar 435.1Ų
Hydrophobic contacts buried
BSA polar 99.6Ų
Polar contacts buried
Fraction buried 92.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1612.9Ų
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 1035.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)