FAIRMol

OHD_MV-46

Pose ID 6077 Compound 488 Pose 659

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
T09
L. major DHFR-TS L. major
Ligand OHD_MV-46

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
32.1 kcal/mol
Protein clashes
3
Internal clashes
4
Native overlap
contact recall 0.71, Jaccard 0.58, H-bond role recall 0.50
Burial
93%
Hydrophobic fit
90%
Reason: no major geometry red flags detected
3 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.887 kcal/mol/HA) ✓ Good fit quality (FQ -8.37) ✓ Good H-bonds (3 bonds) ✓ Deep burial (93% SASA buried) ✓ Lipophilic contacts well-matched (90%) ✗ Very high strain energy (32.1 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (5) ✗ Many internal clashes (15)
Score
-24.838
kcal/mol
LE
-0.887
kcal/mol/HA
Fit Quality
-8.37
FQ (Leeson)
HAC
28
heavy atoms
MW
379
Da
LogP
0.53
cLogP
Final rank
1.5404
rank score
Inter norm
-0.954
normalised
Contacts
20
H-bonds 7
Strain ΔE
32.1 kcal/mol
SASA buried
93%
Lipo contact
90% BSA apolar/total
SASA unbound
655 Ų
Apolar buried
552 Ų

Interaction summary

HBD 3 HY 9 PI 2 CLASH 4

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.

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: strict.
Name3CL9Contacts21
PoseOpen native poseHB0
IFP residues
NDP301 ALA32 ARG97 ASP52 GLY157 ILE45 LEU94 LYS57 MET53 PHE55 PHE56 PHE91 PRO88 SER86 THR180 THR83 TYR162 VAL156 VAL30 VAL31 VAL87
Current overlap15Native recall0.71
Jaccard0.58RMSD-
HB strict3Strict recall0.43
HB same residue+role3HB role recall0.50
HB same residue3HB residue recall0.50

Protein summary

511 residues
Protein targetT09Atoms8170
Residues511Chains2
Residue summaryLEU:1064; ARG:840; LYS:572; GLU:570; VAL:528; PHE:460; ILE:456; ALA:440; PRO:420; THR:406; TYR:357; ASP:312; GLN:289; ASN:238; SER:231; GLY:224

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:NDP301

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
659 1.5404059380730064 -0.954014 -24.8378 7 20 15 0.71 0.50 - no Current
674 2.716505924080881 -0.748778 -21.1282 5 14 0 0.00 0.00 - no Open
657 2.7880111483708836 -0.967654 -24.4162 11 18 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 -24.838kcal/mol
Ligand efficiency (LE) -0.8871kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.374
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 379.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.53
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 32.08kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -229.40kcal/mol
Minimised FF energy -261.47kcal/mol

SASA & burial

✓ computed
SASA (unbound) 655.2Ų
Total solvent-accessible surface area of free ligand
BSA total 612.0Ų
Buried surface area upon binding
BSA apolar 552.4Ų
Hydrophobic contacts buried
BSA polar 59.6Ų
Polar contacts buried
Fraction buried 93.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 90.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3345.1Ų
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 4428.5Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1679.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)