FAIRMol

OHD_MAC_49

Pose ID 13927 Compound 589 Pose 369

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
T21
T. cruzi R5P T. cruzi
Ligand OHD_MAC_49
PDB3K7O↗

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
60.6 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 1.00, Jaccard 0.82, H-bond role recall 0.67
Burial
62%
Hydrophobic fit
73%
Reason: strain 60.6 kcal/mol
strain ΔE 60.6 kcal/mol 3 protein-contact clashes 3 intramolecular clashes 41% of hydrophobic surface appears solvent-exposed (9/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.680 kcal/mol/HA) ✓ Good fit quality (FQ -6.75) ✓ Strong H-bond network (16 bonds) ✓ Good burial (62% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ Extreme strain energy (60.6 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-22.447
kcal/mol
LE
-0.680
kcal/mol/HA
Fit Quality
-6.75
FQ (Leeson)
HAC
33
heavy atoms
MW
447
Da
LogP
2.78
cLogP
Strain ΔE
60.6 kcal/mol
SASA buried
62%
Lipo contact
73% BSA apolar/total
SASA unbound
745 Ų
Apolar buried
337 Ų

Interaction summary

HB 16 HY 8 PI 3 CLASH 3 ⚠ Exposure 40%

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
⚠️Partial hydrophobic solvent exposure
41% of hydrophobic surface appears solvent-exposed (9/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 22 Buried (contacted) 13 Exposed 9 LogP 2.78 H-bonds 16
Exposed fragments: phenyl (6/6 atoms exposed)aliphatic chain/group (3 atoms exposed)
Final rank5.307Score-22.447
Inter norm-0.810Intra norm0.130
Top1000noExcludedno
Contacts17H-bonds16
Artifact reasongeometry warning; 13 clashes; 3 protein clashes; high strain Δ 60.6
Residues
ARG137 ARG141 ASN103 GLU135 HIS102 HIS138 MET98 ASP10 CYS69 GLY70 GLY72 GLY74 HIS11 ILE73 PRO12 SER71 TYR46

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap14Native recall1.00
Jaccard0.82RMSD-
HB strict8Strict recall0.67
HB same residue+role6HB role recall0.67
HB same residue5HB residue recall0.62

Protein summary

305 residues
Protein targetT21Atoms4646
Residues305Chains2
Residue summaryARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
358 1.0155874823896842 -1.03757 -29.1722 9 19 0 0.00 0.00 - no Open
429 1.2454421783000702 -0.93846 -24.4127 5 19 0 0.00 0.00 - no Open
313 2.885852622249077 -1.01039 -27.4889 13 18 0 0.00 0.00 - no Open
398 2.924227394629478 -0.835383 -20.9815 7 17 0 0.00 0.00 - no Open
352 3.0026657423916276 -0.732155 -19.3364 5 17 0 0.00 0.00 - no Open
380 3.3276613975301435 -0.663488 -20.2658 8 17 0 0.00 0.00 - no Open
445 3.555221163076815 -0.895338 -24.4953 7 23 0 0.00 0.00 - no Open
474 3.58031970662104 -0.827347 -20.0987 7 20 0 0.00 0.00 - no Open
359 3.979795137275888 -0.749907 -21.5576 7 19 0 0.00 0.00 - no Open
449 4.019285786281364 -0.837107 -23.0178 9 20 0 0.00 0.00 - no Open
339 4.480605875198744 -0.932411 -28.9537 15 24 0 0.00 0.00 - no Open
412 4.730901331874943 -0.778603 -23.0559 9 17 0 0.00 0.00 - no Open
374 5.169873192086845 -0.788752 -19.2509 8 18 0 0.00 0.00 - no Open
369 5.306786399993182 -0.810316 -22.4469 16 17 14 1.00 0.67 - no Current
315 6.093306122153872 -0.830242 -14.8988 12 20 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 -22.447kcal/mol
Ligand efficiency (LE) -0.6802kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.749
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 33HA

Physicochemical properties
Molecular weight 447.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.78
Lipinski: ≤ 5
Rotatable bonds 11

Conformational strain (MMFF94s)
Strain energy (ΔE) 60.59kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 137.26kcal/mol
Minimised FF energy 76.67kcal/mol

SASA & burial

✓ computed
SASA (unbound) 745.3Ų
Total solvent-accessible surface area of free ligand
BSA total 463.7Ų
Buried surface area upon binding
BSA apolar 336.8Ų
Hydrophobic contacts buried
BSA polar 126.9Ų
Polar contacts buried
Fraction buried 62.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 72.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2297.3Ų
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 2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 782.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)