FAIRMol

OHD_MAC_28

Pose ID 13917 Compound 659 Pose 359

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_28
PDB3K7O↗

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 high Native strong SASA done
Strain ΔE
27.7 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 0.78, H-bond role recall 0.78
Burial
71%
Hydrophobic fit
78%
Reason: no major geometry red flags detected
2 protein-contact clashes 37% of hydrophobic surface appears solvent-exposed (7/19 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.728 kcal/mol/HA) ✓ Good fit quality (FQ -7.02) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ High strain energy (27.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-21.846
kcal/mol
LE
-0.728
kcal/mol/HA
Fit Quality
-7.02
FQ (Leeson)
HAC
30
heavy atoms
MW
426
Da
LogP
3.81
cLogP
Final rank
3.2335
rank score
Inter norm
-0.897
normalised
Contacts
18
H-bonds 13
Strain ΔE
27.7 kcal/mol
SASA buried
71%
Lipo contact
78% BSA apolar/total
SASA unbound
659 Ų
Apolar buried
369 Ų

Interaction summary

HBD 1 HBA 7 HY 4 PI 5 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 6.

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

HY · Hydrophobic contacts

CLASH · Clashes

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap14Native recall1.00
Jaccard0.78RMSD-
HB strict7Strict recall0.58
HB same residue+role7HB role recall0.78
HB same residue6HB residue recall0.75

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
321 1.353097567644366 -1.01922 -25.7491 9 16 0 0.00 0.00 - no Open
359 1.5689038221460414 -0.814647 -22.068 9 14 0 0.00 0.00 - no Open
303 2.401864520179564 -1.03294 -21.255 7 22 0 0.00 0.00 - no Open
400 2.8021062899692493 -0.806079 -19.5416 8 18 0 0.00 0.00 - no Open
359 3.2335447214745505 -0.896861 -21.8457 13 18 14 1.00 0.78 - no Current
327 3.3257199474312427 -0.967771 -25.427 11 19 0 0.00 0.00 - no Open
362 5.0389565873840985 -1.02272 -30.2311 6 15 0 0.00 0.00 - no Open
434 5.953232707669325 -0.84915 -25.7926 7 16 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 -21.846kcal/mol
Ligand efficiency (LE) -0.7282kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.024
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 425.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.81
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 27.73kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 92.73kcal/mol
Minimised FF energy 65.00kcal/mol

SASA & burial

✓ computed
SASA (unbound) 658.8Ų
Total solvent-accessible surface area of free ligand
BSA total 470.3Ų
Buried surface area upon binding
BSA apolar 368.6Ų
Hydrophobic contacts buried
BSA polar 101.7Ų
Polar contacts buried
Fraction buried 71.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2196.7Ų
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 824.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)