FAIRMol

ulfkktlib_1370

Pose ID 4946 Compound 2999 Pose 205

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
T08
T. brucei PTR1 T. brucei
Ligand ulfkktlib_1370
PDB6RX6↗

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 high Native strong SASA done
Strain ΔE
29.7 kcal/mol
Protein clashes
1
Internal clashes
2
Native overlap
contact recall 0.63, Jaccard 0.52, H-bond role recall 0.20
Burial
88%
Hydrophobic fit
82%
Reason: no major geometry red flags detected
1 protein-contact clashes 48% of hydrophobic surface appears solvent-exposed (10/21 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.970 kcal/mol/HA) ✓ Good fit quality (FQ -9.36) ✓ Deep burial (88% SASA buried) ✓ Lipophilic contacts well-matched (82%) ✗ High strain energy (29.7 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ✗ Minor protein-contact clashes (3) ✗ Many internal clashes (10)
Score
-29.111
kcal/mol
LE
-0.970
kcal/mol/HA
Fit Quality
-9.36
FQ (Leeson)
HAC
30
heavy atoms
MW
472
Da
LogP
2.61
cLogP
Final rank
0.5628
rank score
Inter norm
-1.071
normalised
Contacts
16
H-bonds 6
Strain ΔE
29.7 kcal/mol
SASA buried
88%
Lipo contact
82% BSA apolar/total
SASA unbound
723 Ų
Apolar buried
525 Ų

Interaction summary

HB 0 HY 9 PI 1 CLASH 2

HBD/HBA · H-bonds (geometric)
No hbd/hba · h-bonds (geometric) detected for this pose.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
NameTbPTR1_cW_6RX6_ReadyContacts19
PoseOpen native poseHB0
IFP residues
ARG14 ASP161 CYS168 GLY205 LEU208 LEU209 LYS178 MET213 NAP301 PHE171 PHE97 PRO210 PRO99 SER207 SER95 TRP221 TYR174 TYR98 VAL206
Current overlap12Native recall0.63
Jaccard0.52RMSD-
HB strict1Strict recall0.17
HB same residue+role1HB role recall0.20
HB same residue3HB residue recall0.60

Protein summary

258 residues
Protein targetT08Atoms3881
Residues258Chains2
Residue summaryLEU:437; VAL:433; ALA:361; ARG:288; ILE:266; GLU:210; LYS:198; SER:198; ASN:182; THR:154; GLN:153; PHE:140; PRO:140; TYR:126; GLY:112; HIS:103

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:NAP301

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
205 0.5627998161079829 -1.07137 -29.1112 6 16 12 0.63 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 -29.111kcal/mol
Ligand efficiency (LE) -0.9704kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.361
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 472.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.61
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 29.72kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -31.93kcal/mol
Minimised FF energy -61.64kcal/mol

SASA & burial

✓ computed
SASA (unbound) 722.8Ų
Total solvent-accessible surface area of free ligand
BSA total 637.8Ų
Buried surface area upon binding
BSA apolar 525.1Ų
Hydrophobic contacts buried
BSA polar 112.7Ų
Polar contacts buried
Fraction buried 88.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 82.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1710.6Ų
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 2051.9Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 942.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)