FAIRMol

Z55185189

Pose ID 547 Compound 580 Pose 547

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
T01
Human DHFR Human
Ligand Z55185189
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 and worth follow-up
Binding strong Geometry high Native strong SASA done
Strain ΔE
12.0 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.71, Jaccard 0.68, H-bond role recall 0.60
Burial
86%
Hydrophobic fit
64%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.101 kcal/mol/HA) ✓ Good fit quality (FQ -9.87) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (86% SASA buried) ✓ Lipophilic contacts well-matched (64%) ✗ Moderate strain (12.0 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (5)
Score
-26.418
kcal/mol
LE
-1.101
kcal/mol/HA
Fit Quality
-9.87
FQ (Leeson)
HAC
24
heavy atoms
MW
339
Da
LogP
1.45
cLogP
Strain ΔE
12.0 kcal/mol
SASA buried
86%
Lipo contact
64% BSA apolar/total
SASA unbound
577 Ų
Apolar buried
320 Ų

Interaction summary

HB 7 HY 6 PI 1 CLASH 1
Final rank3.412Score-26.418
Inter norm-1.068Intra norm-0.033
Top1000noExcludedno
Contacts16H-bonds7
Artifact reasongeometry warning; 5 clashes; 3 protein clashes
Residues
ALA10 ASP22 GLY117 GLY21 ILE61 ILE8 LEU23 NAP201 PHE35 PRO27 PRO62 SER60 THR57 TYR122 VAL116 VAL9

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

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 overlap15Native recall0.71
Jaccard0.68RMSD-
HB strict3Strict recall0.60
HB same residue+role3HB role recall0.60
HB same residue3HB residue recall0.60

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
509 1.6642680146297553 -1.37966 -34.2036 8 14 0 0.00 0.00 - no Open
520 2.2802793832341397 -1.03284 -24.8801 4 11 0 0.00 0.00 - no Open
547 3.4120942633383224 -1.06783 -26.4181 7 16 15 0.71 0.60 - 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 -26.418kcal/mol
Ligand efficiency (LE) -1.1008kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.865
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 24HA

Physicochemical properties
Molecular weight 339.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.45
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 11.98kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 96.47kcal/mol
Minimised FF energy 84.49kcal/mol

SASA & burial

✓ computed
SASA (unbound) 576.9Ų
Total solvent-accessible surface area of free ligand
BSA total 497.9Ų
Buried surface area upon binding
BSA apolar 319.9Ų
Hydrophobic contacts buried
BSA polar 178.1Ų
Polar contacts buried
Fraction buried 86.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 64.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1429.7Ų
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 634.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)