FAIRMol

OHD_MV-44

Pose ID 1336 Compound 952 Pose 658

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
T02
Human DHFR Human
Ligand OHD_MV-44
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 strong SASA done
Strain ΔE
31.4 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.67, Jaccard 0.56, H-bond role recall 0.40
Burial
88%
Hydrophobic fit
92%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.905 kcal/mol/HA) ✓ Good fit quality (FQ -8.44) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (88% SASA buried) ✓ Lipophilic contacts well-matched (92%) ✗ Very high strain energy (31.4 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-24.437
kcal/mol
LE
-0.905
kcal/mol/HA
Fit Quality
-8.44
FQ (Leeson)
HAC
27
heavy atoms
MW
367
Da
LogP
0.66
cLogP
Strain ΔE
31.4 kcal/mol
SASA buried
88%
Lipo contact
92% BSA apolar/total
SASA unbound
621 Ų
Apolar buried
504 Ų

Interaction summary

HB 7 HY 24 PI 2 CLASH 2

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
Final rank2.557Score-24.437
Inter norm-0.953Intra norm0.048
Top1000noExcludedno
Contacts18H-bonds7
Artifact reasongeometry warning; 15 clashes; 1 protein clash; high strain Δ 31.4
Residues
ALA10 GLU31 ILE61 ILE8 LEU23 LEU28 LEU68 NAP201 PHE32 PHE35 PRO27 THR137 THR57 TRP25 TYR122 TYR34 VAL116 VAL9

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 overlap14Native recall0.67
Jaccard0.56RMSD-
HB strict2Strict recall0.40
HB same residue+role2HB role recall0.40
HB same residue2HB residue recall0.40

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
658 2.556752328022964 -0.953417 -24.4369 7 18 14 0.67 0.40 - no Current
657 2.71553701368301 -0.946657 -25.7831 7 16 0 0.00 0.00 - no Open
672 2.8088797941345907 -0.800092 -21.8695 5 14 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 -24.437kcal/mol
Ligand efficiency (LE) -0.9051kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.444
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 367.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.66
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 31.39kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -234.14kcal/mol
Minimised FF energy -265.53kcal/mol

SASA & burial

✓ computed
SASA (unbound) 621.4Ų
Total solvent-accessible surface area of free ligand
BSA total 545.0Ų
Buried surface area upon binding
BSA apolar 503.5Ų
Hydrophobic contacts buried
BSA polar 41.5Ų
Polar contacts buried
Fraction buried 87.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 92.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1647.5Ų
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 610.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)