FAIRMol

Z2786555116

Pose ID 1284 Compound 978 Pose 606

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 Z2786555116
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
29.7 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.86, Jaccard 0.78, H-bond role recall 0.40
Burial
94%
Hydrophobic fit
87%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.787 kcal/mol/HA) ✓ Good fit quality (FQ -7.59) ✓ Good H-bonds (3 bonds) ✓ Deep burial (94% SASA buried) ✓ Lipophilic contacts well-matched (87%) ✗ High strain energy (29.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-23.619
kcal/mol
LE
-0.787
kcal/mol/HA
Fit Quality
-7.59
FQ (Leeson)
HAC
30
heavy atoms
MW
421
Da
LogP
3.94
cLogP
Strain ΔE
29.7 kcal/mol
SASA buried
94%
Lipo contact
87% BSA apolar/total
SASA unbound
684 Ų
Apolar buried
560 Ų

Interaction summary

HB 3 HY 24 PI 3 CLASH 3

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 rank2.953Score-23.619
Inter norm-0.855Intra norm0.067
Top1000noExcludedno
Contacts20H-bonds3
Artifact reasongeometry warning; 15 clashes; 1 protein clash; moderate strain Δ 29.7
Residues
ARG71 ASN65 ASP22 GLN36 GLU31 GLY21 ILE61 ILE8 LEU23 LEU68 LYS69 NAP201 PHE32 PHE35 PRO62 SER60 THR57 TYR122 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 overlap18Native recall0.86
Jaccard0.78RMSD-
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
606 2.952795249299883 -0.854714 -23.6189 3 20 18 0.86 0.40 - 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 -23.619kcal/mol
Ligand efficiency (LE) -0.7873kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.595
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 420.9Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.94
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 29.67kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 49.82kcal/mol
Minimised FF energy 20.15kcal/mol

SASA & burial

✓ computed
SASA (unbound) 683.8Ų
Total solvent-accessible surface area of free ligand
BSA total 640.7Ų
Buried surface area upon binding
BSA apolar 559.8Ų
Hydrophobic contacts buried
BSA polar 80.9Ų
Polar contacts buried
Fraction buried 93.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 87.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1658.0Ų
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 611.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)