FAIRMol

Z19222311

Pose ID 3771 Compound 769 Pose 385

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
T06
T. brucei DHFR T. brucei
Ligand Z19222311
PDB8RHT↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
13.9 kcal/mol
Protein clashes
9
Internal clashes
9
Native overlap
contact recall 0.67, Jaccard 0.56, H-bond role recall 0.00
Burial
92%
Hydrophobic fit
83%
Reason: 9 protein-contact clashes, 9 internal clashes
9 protein-contact clashes 9 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.617 kcal/mol/HA) ✓ Good fit quality (FQ -6.01) ✓ Deep burial (92% SASA buried) ✓ Lipophilic contacts well-matched (83%) ✗ Moderate strain (13.9 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-19.111
kcal/mol
LE
-0.617
kcal/mol/HA
Fit Quality
-6.01
FQ (Leeson)
HAC
31
heavy atoms
MW
423
Da
LogP
5.66
cLogP
Final rank
3.6382
rank score
Inter norm
-0.740
normalised
Contacts
18
H-bonds 3
Strain ΔE
13.9 kcal/mol
SASA buried
92%
Lipo contact
83% BSA apolar/total
SASA unbound
691 Ų
Apolar buried
527 Ų

Interaction summary

HBD 2 HY 9 PI 4 CLASH 9

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.

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.
Name8RHTContacts21
PoseOpen native poseHB0
IFP residues
ALA34 ASP54 HIS182 ILE160 ILE47 LEU90 LEU97 MET55 NDP301 PHE233 PHE58 PHE94 PRO91 SER89 THR184 THR86 TRP49 TYR166 TYR57 VAL32 VAL33
Current overlap14Native recall0.67
Jaccard0.56RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

223 residues
Protein targetT06Atoms3452
Residues223Chains1
Residue summaryARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; 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
439 1.1628233344151113 -0.906918 -27.9879 3 16 1 0.05 0.00 - no Open
468 1.2633865118385668 -0.898731 -27.8853 2 17 0 0.00 0.00 - no Open
366 2.346994116576859 -1.13989 -35.9598 5 19 0 0.00 0.00 - no Open
432 2.981404368719356 -0.687014 -21.8499 4 16 0 0.00 0.00 - no Open
385 3.6381866787315404 -0.739509 -19.1107 3 18 14 0.67 0.00 - no Current
422 3.724908937099832 -0.82493 -26.6656 8 13 0 0.00 0.00 - no Open
386 3.85148268722908 -0.870285 -26.6452 10 13 0 0.00 0.00 - no Open
393 4.116103612653292 -0.926482 -28.3794 10 16 0 0.00 0.00 - no Open
376 4.356730612096464 -0.774795 -20.8823 13 14 0 0.00 0.00 - no Open
416 4.907697742604002 -0.626708 -19.1249 3 10 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 -19.111kcal/mol
Ligand efficiency (LE) -0.6165kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.006
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 422.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.66
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 13.95kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 108.98kcal/mol
Minimised FF energy 95.03kcal/mol

SASA & burial

✓ computed
SASA (unbound) 690.9Ų
Total solvent-accessible surface area of free ligand
BSA total 634.3Ų
Buried surface area upon binding
BSA apolar 527.2Ų
Hydrophobic contacts buried
BSA polar 107.0Ų
Polar contacts buried
Fraction buried 91.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 83.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1808.0Ų
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 1808.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 584.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)