FAIRMol

OHD_TB2020_45

Pose ID 1412 Compound 149 Pose 57

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
T03
L. major DHFR L. major
Ligand OHD_TB2020_45

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
59.9 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.70, Jaccard 0.58, H-bond role recall 0.00
Burial
79%
Hydrophobic fit
86%
Reason: strain 59.9 kcal/mol
strain ΔE 59.9 kcal/mol 3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.674 kcal/mol/HA) ✓ Good fit quality (FQ -6.95) ✓ Good H-bonds (3 bonds) ✓ Deep burial (79% SASA buried) ✓ Lipophilic contacts well-matched (86%) ✗ Extreme strain energy (59.9 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-25.613
kcal/mol
LE
-0.674
kcal/mol/HA
Fit Quality
-6.95
FQ (Leeson)
HAC
38
heavy atoms
MW
508
Da
LogP
3.22
cLogP
Final rank
3.7227
rank score
Inter norm
-0.772
normalised
Contacts
18
H-bonds 4
Strain ΔE
59.9 kcal/mol
SASA buried
79%
Lipo contact
86% BSA apolar/total
SASA unbound
838 Ų
Apolar buried
569 Ų

Interaction summary

HBD 1 HBA 2 HY 7 PI 2 CLASH 3

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.
Name3CL9Contacts20
PoseOpen native poseHB0
IFP residues
ALA32 ARG97 ASP52 ILE45 LEU94 LYS57 MET53 NDP301 PHE56 PHE91 PRO88 SER86 THR180 THR54 THR83 TYR162 VAL156 VAL30 VAL31 VAL87
Current overlap14Native recall0.70
Jaccard0.58RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

225 residues
Protein targetT03Atoms3428
Residues225Chains2
Residue summaryLEU:380; ARG:360; VAL:272; LYS:264; ALA:240; GLU:240; PRO:224; PHE:180; THR:154; ILE:152; SER:132; TYR:126; GLN:119; ASN:98; GLY:84; NDP:74

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
69 1.2375777827239884 -0.720958 -21.7574 6 16 0 0.00 0.00 - no Open
46 1.3704628881252048 -0.778366 -26.9037 3 21 1 0.05 0.00 - no Open
56 2.4823821039517644 -0.839996 -29.7056 4 16 0 0.00 0.00 - no Open
45 3.380036926046123 -0.70794 -20.7382 3 18 0 0.00 0.00 - no Open
57 3.7226553467166204 -0.772335 -25.6125 4 18 14 0.70 0.00 - no Current
56 3.9179837308044125 -0.639221 -22.0578 8 13 0 0.00 0.00 - no Open
39 4.571468462734066 -0.925226 -34.3984 5 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 -25.613kcal/mol
Ligand efficiency (LE) -0.6740kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.949
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 38HA

Physicochemical properties
Molecular weight 507.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.22
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 59.88kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 87.66kcal/mol
Minimised FF energy 27.78kcal/mol

SASA & burial

✓ computed
SASA (unbound) 838.4Ų
Total solvent-accessible surface area of free ligand
BSA total 660.3Ų
Buried surface area upon binding
BSA apolar 568.8Ų
Hydrophobic contacts buried
BSA polar 91.5Ų
Polar contacts buried
Fraction buried 78.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 86.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1695.0Ų
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 1820.7Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 862.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)