FAIRMol

Z44847963

Pose ID 3818 Compound 386 Pose 432

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
T06
T. brucei DHFR T. brucei
Ligand Z44847963
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
Weak or marginal quality
Binding strong Geometry medium Native strong SASA done
Strain ΔE
30.6 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.62, Jaccard 0.52, H-bond role recall 0.00
Burial
91%
Hydrophobic fit
80%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.806 kcal/mol/HA) ✓ Good fit quality (FQ -7.86) ✓ Deep burial (91% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ Very high strain energy (30.6 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-24.997
kcal/mol
LE
-0.806
kcal/mol/HA
Fit Quality
-7.86
FQ (Leeson)
HAC
31
heavy atoms
MW
430
Da
LogP
5.28
cLogP
Strain ΔE
30.6 kcal/mol
SASA buried
91%
Lipo contact
80% BSA apolar/total
SASA unbound
702 Ų
Apolar buried
516 Ų

Interaction summary

HB 1 HY 24 PI 4 CLASH 4
Final rank2.749Score-24.997
Inter norm-0.738Intra norm-0.114
Top1000noExcludedno
Contacts17H-bonds1
Artifact reasongeometry warning; 15 clashes; 1 protein clash; high strain Δ 30.6
Residues
ALA34 ARG59 GLN56 GLU50 ILE160 ILE47 LEU90 LEU97 MET55 NDP301 PHE58 PHE94 PRO52 PRO91 TYR166 VAL32 VAL33

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

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 overlap13Native recall0.62
Jaccard0.52RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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
430 1.123128311050852 -1.09943 -35.0127 9 16 0 0.00 0.00 - no Open
426 1.276767181328564 -1.03765 -27.4665 7 11 0 0.00 0.00 - no Open
461 1.476372703816213 -0.919152 -22.5547 4 18 1 0.05 0.00 - no Open
505 2.272725915955015 -0.896059 -31.1212 6 18 0 0.00 0.00 - no Open
412 2.595705842520432 -0.930582 -22.1691 7 11 0 0.00 0.00 - no Open
480 2.7191745516353594 -0.998852 -30.5149 7 16 0 0.00 0.00 - no Open
432 2.7494314954702257 -0.737507 -24.9974 1 17 13 0.62 0.00 - no Current
479 2.7843928705051484 -0.713014 -21.158 3 13 0 0.00 0.00 - no Open
500 2.791217765151704 -0.947142 -35.2818 6 18 0 0.00 0.00 - no Open
519 2.8617363901087467 -0.750125 -25.1003 6 14 0 0.00 0.00 - no Open
468 2.90635541192479 -0.798773 -25.6886 8 15 0 0.00 0.00 - no Open
441 2.9238440516247857 -0.997616 -30.3793 6 15 0 0.00 0.00 - no Open
468 3.20302513162988 -0.824135 -23.5686 7 9 0 0.00 0.00 - no Open
457 3.6279625865993608 -1.05901 -33.3892 7 17 0 0.00 0.00 - no Open
498 4.00190802340201 -0.862379 -25.6577 7 17 0 0.00 0.00 - no Open
458 5.080933656035169 -0.767574 -22.0757 6 18 0 0.00 0.00 - no Open
458 5.444083752190545 -1.06966 -30.8753 11 29 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 -24.997kcal/mol
Ligand efficiency (LE) -0.8064kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.856
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 429.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.28
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 30.62kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 136.11kcal/mol
Minimised FF energy 105.50kcal/mol

SASA & burial

✓ computed
SASA (unbound) 702.1Ų
Total solvent-accessible surface area of free ligand
BSA total 640.3Ų
Buried surface area upon binding
BSA apolar 515.6Ų
Hydrophobic contacts buried
BSA polar 124.8Ų
Polar contacts buried
Fraction buried 91.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 80.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1767.8Ų
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 587.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)