FAIRMol

OHD_Leishmania_125

Pose ID 4070 Compound 2914 Pose 7

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
T07
T. brucei PTR1 T. brucei
Ligand OHD_Leishmania_125
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
42.8 kcal/mol
Protein clashes
0
Internal clashes
19
Native overlap
contact recall 0.84, Jaccard 0.73, H-bond role recall 0.80
Burial
79%
Hydrophobic fit
83%
Reason: 19 internal clashes, strain 42.8 kcal/mol
strain ΔE 42.8 kcal/mol 19 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.992 kcal/mol/HA) ✓ Good fit quality (FQ -10.30) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (79% SASA buried) ✓ Lipophilic contacts well-matched (83%) ✗ Extreme strain energy (42.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (19)
Score
-38.703
kcal/mol
LE
-0.992
kcal/mol/HA
Fit Quality
-10.30
FQ (Leeson)
HAC
39
heavy atoms
MW
528
Da
LogP
2.24
cLogP
Final rank
2.5479
rank score
Inter norm
-0.970
normalised
Contacts
19
H-bonds 9
Strain ΔE
42.8 kcal/mol
SASA buried
79%
Lipo contact
83% BSA apolar/total
SASA unbound
820 Ų
Apolar buried
534 Ų

Interaction summary

HBD 5 HBA 1 HY 9 PI 3 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.

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

HY · Hydrophobic contacts

CLASH · Clashes
No clash · clashes detected for this pose.

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 overlap16Native recall0.84
Jaccard0.73RMSD-
HB strict5Strict recall0.83
HB same residue+role4HB role recall0.80
HB same residue4HB residue recall0.80

Protein summary

275 residues
Protein targetT07Atoms3932
Residues275Chains3
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
10 1.5486714802125272 -1.05532 -40.4499 7 19 17 0.89 0.80 - no Open
7 2.547869714882232 -0.969977 -38.7032 9 19 16 0.84 0.80 - no Current
6 2.8312568440066483 -0.69453 -22.5704 11 21 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 -38.703kcal/mol
Ligand efficiency (LE) -0.9924kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.299
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 39HA

Physicochemical properties
Molecular weight 527.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.24
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 42.84kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 45.00kcal/mol
Minimised FF energy 2.15kcal/mol

SASA & burial

✓ computed
SASA (unbound) 820.4Ų
Total solvent-accessible surface area of free ligand
BSA total 646.0Ų
Buried surface area upon binding
BSA apolar 533.9Ų
Hydrophobic contacts buried
BSA polar 112.0Ų
Polar contacts buried
Fraction buried 78.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 82.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1826.6Ų
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 912.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)