FAIRMol

OHD_MAC_2

Pose ID 11232 Compound 1897 Pose 389

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
T17
T. brucei TR (Doorstop site) T. brucei Doorstop site
Ligand OHD_MAC_2
PDB5S9T↗

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
34.5 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.92, Jaccard 0.58, H-bond role recall 1.00
Burial
77%
Hydrophobic fit
78%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.592 kcal/mol/HA) ✓ Good fit quality (FQ -6.02) ✓ Strong H-bond network (12 bonds) ✓ Deep burial (77% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ Very high strain energy (34.5 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (17)
Score
-21.324
kcal/mol
LE
-0.592
kcal/mol/HA
Fit Quality
-6.02
FQ (Leeson)
HAC
36
heavy atoms
MW
480
Da
LogP
3.99
cLogP
Strain ΔE
34.5 kcal/mol
SASA buried
77%
Lipo contact
78% BSA apolar/total
SASA unbound
810 Ų
Apolar buried
489 Ų

Interaction summary

HB 12 HY 23 PI 3 CLASH 2

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 rank3.579Score-21.324
Inter norm-0.773Intra norm0.180
Top1000noExcludedno
Contacts18H-bonds12
Artifact reasongeometry warning; 17 clashes; 1 protein clash; high strain Δ 34.5
Residues
ALA365 ARG228 ARG287 ARG331 GLY196 GLY197 GLY286 ILE285 LEU227 LEU332 LEU334 MET333 PHE198 PHE230 SER364 THR374 TYR221 VAL366

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name5S9TContacts12
PoseOpen native poseHB0
IFP residues
ALA365 ARG228 ARG331 GLY229 LEU332 LEU334 MET333 PHE198 PHE230 SER364 THR374 VAL366
Current overlap11Native recall0.92
Jaccard0.58RMSD-
HB strict1Strict recall1.00
HB same residue+role1HB role recall1.00
HB same residue1HB residue recall1.00

Protein summary

1033 residues
Protein targetT17Atoms15160
Residues1033Chains2
Residue summaryVAL:1536; LEU:1387; LYS:1386; ILE:1064; GLU:900; THR:868; ARG:816; PHE:800; ALA:780; ASN:700; PRO:686; GLY:672; SER:616; TYR:588; ASP:528; MET:408

Receptor context

2 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 2 Excluded HETATM 0
Kept cofactors / ions
A:FAD501 B:FAD501

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
354 2.3571217579682013 -0.675425 -19.7712 6 14 0 0.00 0.00 - no Open
389 3.5785822705287464 -0.77347 -21.3242 12 18 11 0.92 1.00 - no Current
423 3.651966678010715 -0.661393 -19.5496 7 20 0 0.00 0.00 - no Open
460 3.7545924671768027 -0.689627 -26.031 3 16 0 0.00 0.00 - no Open
360 3.9939126117944443 -0.63276 -15.1147 7 15 0 0.00 0.00 - no Open
342 4.416801981477295 -0.677978 -20.5428 7 14 0 0.00 0.00 - no Open
352 4.91609811747713 -0.805784 -21.2247 10 19 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 -21.324kcal/mol
Ligand efficiency (LE) -0.5923kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.020
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 36HA

Physicochemical properties
Molecular weight 480.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.99
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 34.52kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 119.03kcal/mol
Minimised FF energy 84.51kcal/mol

SASA & burial

✓ computed
SASA (unbound) 810.4Ų
Total solvent-accessible surface area of free ligand
BSA total 626.8Ų
Buried surface area upon binding
BSA apolar 489.4Ų
Hydrophobic contacts buried
BSA polar 137.4Ų
Polar contacts buried
Fraction buried 77.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6622.8Ų
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 8063.1Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 2090.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)