FAIRMol

Z82167273

Pose ID 1285 Compound 665 Pose 607

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 Z82167273
PDB5SD8↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
12.0 kcal/mol
Protein clashes
0
Internal clashes
8
Native overlap
contact recall 0.76, Jaccard 0.76, H-bond role recall 0.20
Burial
91%
Hydrophobic fit
83%
Reason: 8 internal clashes
8 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.078 kcal/mol/HA) ✓ Good fit quality (FQ -9.66) ✓ Deep burial (91% SASA buried) ✓ Lipophilic contacts well-matched (83%) ✗ Moderate strain (12.0 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-25.870
kcal/mol
LE
-1.078
kcal/mol/HA
Fit Quality
-9.66
FQ (Leeson)
HAC
24
heavy atoms
MW
341
Da
LogP
3.92
cLogP
Final rank
0.1072
rank score
Inter norm
-1.099
normalised
Contacts
16
H-bonds 1
Strain ΔE
12.0 kcal/mol
SASA buried
91%
Lipo contact
83% BSA apolar/total
SASA unbound
600 Ų
Apolar buried
457 Ų

Interaction summary

HBD 1 HY 8 PI 0 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 1.

PI · π–π interactions
No pi · π–π interactions detected for this pose.

HY · Hydrophobic contacts

CLASH · Clashes
No clash · clashes detected for this pose.

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 overlap16Native recall0.76
Jaccard0.76RMSD-
HB strict1Strict recall0.20
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.20

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
607 0.10723962725857518 -1.09934 -25.8703 1 16 16 0.76 0.20 - no Current
611 1.6580947749220762 -1.30405 -28.5805 4 15 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 -25.870kcal/mol
Ligand efficiency (LE) -1.0779kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.660
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 24HA

Physicochemical properties
Molecular weight 341.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.92
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 12.00kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 16.44kcal/mol
Minimised FF energy 4.44kcal/mol

SASA & burial

✓ computed
SASA (unbound) 600.2Ų
Total solvent-accessible surface area of free ligand
BSA total 548.0Ų
Buried surface area upon binding
BSA apolar 456.6Ų
Hydrophobic contacts buried
BSA polar 91.4Ų
Polar contacts buried
Fraction buried 91.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 83.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1563.3Ų
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 615.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)