FAIRMol

Z19223142

Pose ID 1253 Compound 718 Pose 575

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 Z19223142
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
19.2 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.90, Jaccard 0.90, H-bond role recall 0.00
Burial
91%
Hydrophobic fit
85%
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 (-0.901 kcal/mol/HA) ✓ Good fit quality (FQ -8.78) ✓ Deep burial (91% SASA buried) ✓ Lipophilic contacts well-matched (85%) ✗ Moderate strain (19.2 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-27.940
kcal/mol
LE
-0.901
kcal/mol/HA
Fit Quality
-8.78
FQ (Leeson)
HAC
31
heavy atoms
MW
425
Da
LogP
4.89
cLogP
Strain ΔE
19.2 kcal/mol
SASA buried
91%
Lipo contact
85% BSA apolar/total
SASA unbound
703 Ų
Apolar buried
545 Ų

Interaction summary

HB 0 HY 24 PI 2 CLASH 1

HB · H-bonds
No hb · h-bonds detected for this pose.

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 rank0.895Score-27.940
Inter norm-0.924Intra norm0.022
Top1000noExcludedno
Contacts19H-bonds0
Artifact reasongeometry warning; 15 clashes; 1 protein contact clash
Residues
ALA10 ASN65 ASP22 GLU31 GLY21 ILE61 ILE8 LEU23 LEU68 NAP201 PHE32 PHE35 PRO62 SER60 THR137 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 overlap19Native recall0.90
Jaccard0.90RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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
551 0.5999839563292859 -0.969583 -29.7524 1 15 0 0.00 0.00 - no Open
575 0.8949918225434458 -0.92357 -27.9404 0 19 19 0.90 0.00 - no Current
558 3.761197372957559 -1.01555 -29.8019 6 18 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 -27.940kcal/mol
Ligand efficiency (LE) -0.9013kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.781
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 424.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.89
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 19.20kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 113.48kcal/mol
Minimised FF energy 94.28kcal/mol

SASA & burial

✓ computed
SASA (unbound) 703.3Ų
Total solvent-accessible surface area of free ligand
BSA total 639.2Ų
Buried surface area upon binding
BSA apolar 544.8Ų
Hydrophobic contacts buried
BSA polar 94.4Ų
Polar contacts buried
Fraction buried 90.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 85.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1679.2Ų
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 605.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)