FAIRMol

OHD_MAC_7

Pose ID 7769 Compound 243 Pose 317

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
T12
T. brucei R5P T. brucei
Ligand OHD_MAC_7
PDB6FXS↗

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
46.7 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 0.94, Jaccard 0.75, H-bond role recall 0.40
Burial
83%
Hydrophobic fit
75%
Reason: 6 internal clashes, strain 46.7 kcal/mol
strain ΔE 46.7 kcal/mol 6 protein-contact clashes 6 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.591 kcal/mol/HA) ✓ Good fit quality (FQ -5.51) ✓ Strong H-bond network (14 bonds) ✓ Deep burial (83% SASA buried) ✓ Lipophilic contacts well-matched (75%) ✗ Extreme strain energy (46.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-15.947
kcal/mol
LE
-0.591
kcal/mol/HA
Fit Quality
-5.51
FQ (Leeson)
HAC
27
heavy atoms
MW
360
Da
LogP
2.42
cLogP
Strain ΔE
46.7 kcal/mol
SASA buried
83%
Lipo contact
75% BSA apolar/total
SASA unbound
599 Ų
Apolar buried
370 Ų

Interaction summary

HB 14 HY 6 PI 6 CLASH 6

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 rank5.527Score-15.947
Inter norm-1.012Intra norm0.422
Top1000noExcludedno
Contacts19H-bonds14
Artifact reasongeometry warning; 14 clashes; 3 protein clashes; high strain Δ 46.7
Residues
ARG140 ARG144 ASN106 GLN104 HIS105 HIS141 MET101 TYR97 ASP13 CYS72 GLY73 GLY75 GLY77 HIS14 ILE15 ILE76 MET78 SER74 TYR49

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name6FXSContacts16
PoseOpen native poseHB0
IFP residues
ARG140 ARG144 ASN106 HIS105 HIS141 ARG46 ASP13 CYS72 GLY73 GLY75 GLY77 HIS14 ILE15 ILE76 SER74 TYR49
Current overlap15Native recall0.94
Jaccard0.75RMSD-
HB strict2Strict recall0.17
HB same residue+role4HB role recall0.40
HB same residue4HB residue recall0.40

Protein summary

302 residues
Protein targetT12Atoms4598
Residues302Chains2
Residue summaryARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121

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:CSD72

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
24 0.7549739333923433 -1.59413 -34.7747 10 20 0 0.00 0.00 - no Open
329 0.8698098052673956 -1.45049 -32.341 12 17 0 0.00 0.00 - no Open
317 0.8946384457594485 -1.58597 -34.0011 11 20 0 0.00 0.00 - no Open
28 1.0656347282420564 -1.45916 -33.2626 11 19 0 0.00 0.00 - no Open
356 1.3049353307334395 -0.979504 -15.9888 7 14 0 0.00 0.00 - no Open
18 1.588420314889381 -0.911019 -18.1341 8 13 0 0.00 0.00 - no Open
422 1.6628478945064362 -1.05644 -21.9746 9 14 0 0.00 0.00 - no Open
20 3.0361155172718495 -1.0181 -22.5996 8 16 15 0.94 0.30 - no Open
23 3.1202537945072804 -1.07531 -24.183 8 16 0 0.00 0.00 - no Open
27 3.3132689308519394 -0.966783 -22.6379 4 18 0 0.00 0.00 - no Open
356 3.328134667714495 -0.944168 -25.3759 8 17 0 0.00 0.00 - no Open
344 3.624100808087315 -0.981092 -22.542 4 18 0 0.00 0.00 - no Open
388 4.022832904360227 -0.998263 -23.0614 8 15 0 0.00 0.00 - no Open
13 4.626933943246996 -0.776058 -21.6728 5 15 0 0.00 0.00 - no Open
28 4.830200145190352 -0.821899 -16.9858 6 13 0 0.00 0.00 - no Open
345 4.977153414468411 -0.945005 -21.6885 10 15 0 0.00 0.00 - no Open
317 5.527148258279148 -1.01223 -15.9467 14 19 15 0.94 0.40 - no Current
317 5.568677730743583 -1.13532 -21.0205 16 22 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 -15.947kcal/mol
Ligand efficiency (LE) -0.5906kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.510
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 360.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.42
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 46.70kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 134.83kcal/mol
Minimised FF energy 88.13kcal/mol

SASA & burial

✓ computed
SASA (unbound) 599.2Ų
Total solvent-accessible surface area of free ligand
BSA total 495.5Ų
Buried surface area upon binding
BSA apolar 369.8Ų
Hydrophobic contacts buried
BSA polar 125.8Ų
Polar contacts buried
Fraction buried 82.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2135.4Ų
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 2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 789.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)