FAIRMol

OHD_MAC_2

Pose ID 13910 Compound 1897 Pose 352

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_2
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 strong Geometry medium Native strong SASA done
Strain ΔE
41.8 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 1.00, Jaccard 0.74, H-bond role recall 0.56
Burial
70%
Hydrophobic fit
76%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.590 kcal/mol/HA) ✓ Good fit quality (FQ -5.99) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (70% SASA buried) ✓ Lipophilic contacts well-matched (76%) ✗ Extreme strain energy (41.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (18)
Score
-21.225
kcal/mol
LE
-0.590
kcal/mol/HA
Fit Quality
-5.99
FQ (Leeson)
HAC
36
heavy atoms
MW
480
Da
LogP
3.99
cLogP
Final rank
4.9161
rank score
Inter norm
-0.806
normalised
Contacts
19
H-bonds 10
Strain ΔE
41.8 kcal/mol
SASA buried
70%
Lipo contact
76% BSA apolar/total
SASA unbound
789 Ų
Apolar buried
419 Ų

Interaction summary

HBD 1 HBA 5 HY 2 PI 4 CLASH 4

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 5.

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
Jaccard0.74RMSD-
HB strict6Strict recall0.50
HB same residue+role5HB role recall0.56
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
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 0 0.00 0.00 - no Open
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 14 1.00 0.56 - 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 -21.225kcal/mol
Ligand efficiency (LE) -0.5896kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.992
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 10

Conformational strain (MMFF94s)
Strain energy (ΔE) 41.80kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 136.04kcal/mol
Minimised FF energy 94.24kcal/mol

SASA & burial

✓ computed
SASA (unbound) 788.6Ų
Total solvent-accessible surface area of free ligand
BSA total 552.6Ų
Buried surface area upon binding
BSA apolar 419.1Ų
Hydrophobic contacts buried
BSA polar 133.5Ų
Polar contacts buried
Fraction buried 70.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 75.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2327.9Ų
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 783.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)