FAIRMol

Z32377576

Pose ID 590 Compound 586 Pose 590

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
T01
Human DHFR Human
Ligand Z32377576
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 high Native strong SASA done
Strain ΔE
26.4 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.86, Jaccard 0.82, H-bond role recall 0.20
Burial
91%
Hydrophobic fit
69%
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 (-0.870 kcal/mol/HA) ✓ Good fit quality (FQ -8.02) ✓ Good H-bonds (4 bonds) ✓ Deep burial (91% SASA buried) ✓ Lipophilic contacts well-matched (69%) ✗ High strain energy (26.4 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-22.629
kcal/mol
LE
-0.870
kcal/mol/HA
Fit Quality
-8.02
FQ (Leeson)
HAC
26
heavy atoms
MW
418
Da
LogP
0.61
cLogP
Final rank
3.5197
rank score
Inter norm
-0.991
normalised
Contacts
19
H-bonds 5
Strain ΔE
26.4 kcal/mol
SASA buried
91%
Lipo contact
69% BSA apolar/total
SASA unbound
649 Ų
Apolar buried
408 Ų

Interaction summary

HBD 3 HBA 1 HY 7 PI 1 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.

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.
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 overlap18Native recall0.86
Jaccard0.82RMSD-
HB strict0Strict recall0.00
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.20

Protein summary

200 residues
Protein targetT01Atoms3128
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
561 1.281315128434903 -1.16481 -29.2191 3 17 0 0.00 0.00 - no Open
599 1.9617089119884996 -0.797676 -21.4203 7 13 0 0.00 0.00 - no Open
590 3.519689719153305 -0.991228 -22.6292 5 19 18 0.86 0.20 - no Current
570 3.6491157227042055 -0.996974 -24.9528 4 20 0 0.00 0.00 - no Open
566 4.1449485637692485 -1.11173 -25.5792 12 17 0 0.00 0.00 - no Open
581 4.392249020894027 -0.932022 -23.6087 14 17 0 0.00 0.00 - no Open
597 4.496744275640383 -0.955549 -21.4979 11 16 0 0.00 0.00 - no Open
594 5.62570554899604 -1.46712 -38.3289 11 23 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 -22.629kcal/mol
Ligand efficiency (LE) -0.8704kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.019
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 26HA

Physicochemical properties
Molecular weight 417.9Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.61
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 26.38kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -173.98kcal/mol
Minimised FF energy -200.36kcal/mol

SASA & burial

✓ computed
SASA (unbound) 648.7Ų
Total solvent-accessible surface area of free ligand
BSA total 591.0Ų
Buried surface area upon binding
BSA apolar 407.8Ų
Hydrophobic contacts buried
BSA polar 183.2Ų
Polar contacts buried
Fraction buried 91.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 69.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1504.7Ų
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 611.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)