FAIRMol

OHD_TC1_33

Pose ID 8906 Compound 2514 Pose 98

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
T14
T. brucei ODC (G418 binding site) T. brucei G418 binding site
Ligand OHD_TC1_33
PDB1NJJ↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry high Native mixed SASA done
Strain ΔE
17.2 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.47, Jaccard 0.35, H-bond role recall 0.20
Burial
76%
Hydrophobic fit
77%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.106 kcal/mol/HA) ✓ Good fit quality (FQ -8.86) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (76% SASA buried) ✓ Lipophilic contacts well-matched (77%) ✗ Moderate strain (17.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-19.904
kcal/mol
LE
-1.106
kcal/mol/HA
Fit Quality
-8.86
FQ (Leeson)
HAC
18
heavy atoms
MW
246
Da
LogP
2.71
cLogP
Strain ΔE
17.2 kcal/mol
SASA buried
76%
Lipo contact
77% BSA apolar/total
SASA unbound
474 Ų
Apolar buried
278 Ų

Interaction summary

HB 6 HY 6 PI 0 CLASH 1
Final rank2.141Score-19.904
Inter norm-1.397Intra norm0.291
Top1000noExcludedno
Contacts12H-bonds6
Artifact reasongeometry warning; 6 clashes; 2 protein clashes
Residues
ARG337 ASP243 ASP385 GLU384 LEU339 LEU382 MET386 PHE383 PRO338 THR241 VAL335 VAL336

Protein summary

398 residues
Protein targetT14Atoms6140
Residues398Chains1
Residue summaryVAL:592; LEU:513; LYS:484; ARG:432; PHE:420; ILE:418; ASP:349; THR:322; TYR:315; PRO:308; GLU:301; ALA:290; SER:253; GLY:217; ASN:210; GLN:170

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:ORX602

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name1NJJContacts15
PoseOpen native poseHB0
IFP residues
ARG22 ARG242 ARG337 ARG342 ASP243 ASP385 GLN341 GLU384 LEU25 LEU339 LEU382 PRO340 PRO344 SER282 THR241
Current overlap7Native recall0.47
Jaccard0.35RMSD-
HB strict0Strict recall0.00
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.20

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
No pi · π–π interactions detected for this pose.

HY · Hydrophobic contacts

CLASH · Clashes

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
74 1.295141466879595 -1.26191 -19.0277 5 16 0 0.00 0.00 - no Open
98 2.140854130319756 -1.39659 -19.9045 6 12 7 0.47 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 -19.904kcal/mol
Ligand efficiency (LE) -1.1058kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.862
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 18HA

Physicochemical properties
Molecular weight 246.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.71
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.18kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 48.28kcal/mol
Minimised FF energy 31.11kcal/mol

SASA & burial

✓ computed
SASA (unbound) 473.9Ų
Total solvent-accessible surface area of free ligand
BSA total 359.3Ų
Buried surface area upon binding
BSA apolar 277.9Ų
Hydrophobic contacts buried
BSA polar 81.4Ų
Polar contacts buried
Fraction buried 75.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 77.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2342.8Ų
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 3349.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1378.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)