FAIRMol

OHD_TB2021_103

Pose ID 744 Compound 634 Pose 66

DB SELECTIONDocking 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
T02
Human DHFR Human
Ligand OHD_TB2021_103
PDB5SD8↗

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 medium Native mixed SASA done
Strain ΔE
17.8 kcal/mol
Protein clashes
3
Internal clashes
4
Native overlap
contact recall 0.52, Jaccard 0.42, H-bond role recall 0.00
Burial
73%
Hydrophobic fit
81%
Reason: no major geometry red flags detected
3 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.762 kcal/mol/HA) ✓ Good fit quality (FQ -7.56) ✓ Good H-bonds (5 bonds) ✓ Deep burial (73% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ Moderate strain (17.8 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (7) ✗ Many internal clashes (12)
Score
-25.136
kcal/mol
LE
-0.762
kcal/mol/HA
Fit Quality
-7.56
FQ (Leeson)
HAC
33
heavy atoms
MW
474
Da
LogP
3.42
cLogP
Strain ΔE
17.8 kcal/mol
SASA buried
73%
Lipo contact
81% BSA apolar/total
SASA unbound
758 Ų
Apolar buried
446 Ų

Interaction summary

HB 5 HY 24 PI 3 CLASH 4
Final rank1.765Score-25.136
Inter norm-0.771Intra norm0.004
Top1000noExcludedno
Contacts16H-bonds5
Artifact reasongeometry warning; 12 clashes; 7 protein contact clashes; 1 cofactor-context clash
Residues
ALA10 ARG29 ASN65 GLU31 ILE8 LEU23 LEU28 LYS64 NAP201 PHE32 PHE35 PRO27 PRO62 TRP25 TYR122 VAL9

Protein summary

200 residues
Protein targetT02Atoms3128
Residues200Chains2
Residue summaryLYS:374; LEU:361; GLU:240; VAL:224; ARG:192; PHE:180; ILE:171; PRO:168; ASN:140; SER:132; TYR:126; GLN:119; ASP:108; MET:102; THR:98; GLY:91

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:NAP201

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name5SD8Contacts21
PoseOpen native poseHB0
IFP residues
ALA10 ASN65 ASP22 GLN36 GLU31 GLY117 GLY21 ILE61 ILE8 LEU23 LEU68 NAP201 PHE32 PHE35 PRO62 SER60 THR137 THR57 TYR122 VAL116 VAL9
Current overlap11Native recall0.52
Jaccard0.42RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue1HB residue recall0.20

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

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

HY · Hydrophobic contacts

CLASH · Clashes

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
66 1.765432901856901 -0.7715 -25.1363 5 16 11 0.52 0.00 - no Current
75 4.191296942554793 -0.822027 -28.3186 4 15 10 0.48 0.00 - no Open
52 4.206672321912541 -0.711211 -15.9779 5 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 -25.136kcal/mol
Ligand efficiency (LE) -0.7617kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.558
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 33HA

Physicochemical properties
Molecular weight 474.0Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.42
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.77kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 86.69kcal/mol
Minimised FF energy 68.92kcal/mol

SASA & burial

✓ computed
SASA (unbound) 758.0Ų
Total solvent-accessible surface area of free ligand
BSA total 550.0Ų
Buried surface area upon binding
BSA apolar 445.9Ų
Hydrophobic contacts buried
BSA polar 104.0Ų
Polar contacts buried
Fraction buried 72.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1641.0Ų
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 1677.9Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 665.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)