FAIRMol

Z56954749

Pose ID 1982 Compound 1225 Pose 627

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
T03
L. major DHFR L. major
Ligand Z56954749

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
27.0 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.60, Jaccard 0.55, H-bond role recall 0.20
Burial
85%
Hydrophobic fit
83%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.987 kcal/mol/HA) ✓ Good fit quality (FQ -9.42) ✓ Good H-bonds (4 bonds) ✓ Deep burial (85% SASA buried) ✓ Lipophilic contacts well-matched (83%) ✗ High strain energy (27.0 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-28.631
kcal/mol
LE
-0.987
kcal/mol/HA
Fit Quality
-9.42
FQ (Leeson)
HAC
29
heavy atoms
MW
405
Da
LogP
5.57
cLogP
Strain ΔE
27.0 kcal/mol
SASA buried
85%
Lipo contact
83% BSA apolar/total
SASA unbound
693 Ų
Apolar buried
491 Ų

Interaction summary

HB 4 HY 24 PI 3 CLASH 1

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 rank2.011Score-28.631
Inter norm-1.053Intra norm0.066
Top1000noExcludedno
Contacts14H-bonds4
Artifact reasongeometry warning; 7 clashes; 1 protein clash; moderate strain Δ 26.8
Residues
ARG97 LEU94 LYS57 LYS95 MET53 NDP301 PHE56 PHE91 PRO50 SER86 THR54 THR83 VAL156 VAL87

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 overlap12Native recall0.60
Jaccard0.55RMSD-
HB strict2Strict recall0.29
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.20

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
627 2.010543911915092 -1.05323 -28.6313 4 14 12 0.60 0.20 - no Current

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -28.631kcal/mol
Ligand efficiency (LE) -0.9873kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.424
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 404.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.57
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 27.01kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 46.99kcal/mol
Minimised FF energy 19.98kcal/mol

SASA & burial

✓ computed
SASA (unbound) 693.4Ų
Total solvent-accessible surface area of free ligand
BSA total 590.2Ų
Buried surface area upon binding
BSA apolar 491.5Ų
Hydrophobic contacts buried
BSA polar 98.7Ų
Polar contacts buried
Fraction buried 85.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 83.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1587.0Ų
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 826.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)