FAIRMol

Z56802867

Pose ID 5319 Compound 3031 Pose 578

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 Z56802867
PDB6RX6↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
61.0 kcal/mol
Protein clashes
2
Internal clashes
3
Native overlap
contact recall 0.68, Jaccard 0.54, H-bond role recall 0.40
Burial
84%
Hydrophobic fit
68%
Reason: strain 61.0 kcal/mol
strain ΔE 61.0 kcal/mol 2 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.916 kcal/mol/HA) ✓ Good fit quality (FQ -8.92) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (84% SASA buried) ✓ Lipophilic contacts well-matched (68%) ✗ Extreme strain energy (61.0 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (5) ✗ Many internal clashes (10)
Score
-28.393
kcal/mol
LE
-0.916
kcal/mol/HA
Fit Quality
-8.92
FQ (Leeson)
HAC
31
heavy atoms
MW
436
Da
LogP
2.78
cLogP
Strain ΔE
61.0 kcal/mol
SASA buried
84%
Lipo contact
68% BSA apolar/total
SASA unbound
714 Ų
Apolar buried
408 Ų

Interaction summary

HB 9 HY 20 PI 3 CLASH 3

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 rank0.920Score-28.393
Inter norm-1.023Intra norm0.107
Top1000noExcludedno
Contacts18H-bonds9
Artifact reasongeometry warning; 10 clashes; 5 protein contact clashes; 2 cofactor-context clashes; high strain Δ 61.0
Residues
ARG14 ASP161 CYS168 GLN166 GLY205 LEU208 LEU209 LEU263 MET163 NAP301 PHE97 PRO167 PRO210 SER95 TRP221 TYR174 VAL206 HIS267

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 overlap13Native recall0.68
Jaccard0.54RMSD-
HB strict3Strict recall0.50
HB same residue+role2HB role recall0.40
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
578 0.9198556089286252 -1.02333 -28.3928 9 18 13 0.68 0.40 - no Current
579 2.746263561763026 -0.819241 -17.2458 7 13 0 0.00 0.00 - no Open
616 3.8295279745909365 -0.791196 -21.3116 6 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 -28.393kcal/mol
Ligand efficiency (LE) -0.9159kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.923
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 436.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.78
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 60.97kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 140.97kcal/mol
Minimised FF energy 80.00kcal/mol

SASA & burial

✓ computed
SASA (unbound) 713.8Ų
Total solvent-accessible surface area of free ligand
BSA total 596.0Ų
Buried surface area upon binding
BSA apolar 408.3Ų
Hydrophobic contacts buried
BSA polar 187.7Ų
Polar contacts buried
Fraction buried 83.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 68.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1620.5Ų
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 951.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)