FAIRMol

OHD_TbNat_136

Pose ID 13616 Compound 5463 Pose 58

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_TbNat_136
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
Likely artefact or unreliable pose
Binding weak Geometry low Native strong SASA done
Strain ΔE
60.7 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.93, Jaccard 0.62, H-bond role recall 0.44
Burial
62%
Hydrophobic fit
77%
Reason: strain 60.7 kcal/mol
strain ΔE 60.7 kcal/mol 4 protein-contact clashes 4 intramolecular clashes 51% of hydrophobic surface appears solvent-exposed (22/43 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.
✓ Strong H-bond network (6 bonds) ✓ Good burial (62% SASA buried) ✓ Lipophilic contacts well-matched (77%) ✗ Extreme strain energy (60.7 kcal/mol) ✗ Poor LE (-0.074 kcal/mol/HA) ✗ Geometry warnings ✗ Many internal clashes (27)
Score
-4.458
kcal/mol
LE
-0.074
kcal/mol/HA
Fit Quality
-0.85
FQ (Leeson)
HAC
60
heavy atoms
MW
825
Da
LogP
4.84
cLogP
Final rank
6.9276
rank score
Inter norm
-0.470
normalised
Contacts
20
H-bonds 16
Strain ΔE
60.7 kcal/mol
SASA buried
62%
Lipo contact
77% BSA apolar/total
SASA unbound
1029 Ų
Apolar buried
491 Ų

Interaction summary

HBD 1 HBA 5 HY 5 PI 5 CLASH 4

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 4.

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 overlap13Native recall0.93
Jaccard0.62RMSD-
HB strict5Strict recall0.42
HB same residue+role4HB role recall0.44
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
58 6.927639854796025 -0.469607 -4.45754 16 20 13 0.93 0.44 - 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 -4.458kcal/mol
Ligand efficiency (LE) -0.0743kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -0.846
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 60HA

Physicochemical properties
Molecular weight 824.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.84
Lipinski: ≤ 5
Rotatable bonds 17

Conformational strain (MMFF94s)
Strain energy (ΔE) 60.66kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 177.22kcal/mol
Minimised FF energy 116.56kcal/mol

SASA & burial

✓ computed
SASA (unbound) 1028.6Ų
Total solvent-accessible surface area of free ligand
BSA total 639.9Ų
Buried surface area upon binding
BSA apolar 491.4Ų
Hydrophobic contacts buried
BSA polar 148.5Ų
Polar contacts buried
Fraction buried 62.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 76.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2434.6Ų
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 781.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)