FAIRMol

Z56175908

Pose ID 7829 Compound 2210 Pose 377

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
T12
T. brucei R5P T. brucei
Ligand Z56175908
PDB6FXS↗

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
24.6 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.75, Jaccard 0.67, H-bond role recall 0.40
Burial
74%
Hydrophobic fit
84%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.043 kcal/mol/HA) ✓ Good fit quality (FQ -9.61) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ High strain energy (24.6 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-27.109
kcal/mol
LE
-1.043
kcal/mol/HA
Fit Quality
-9.61
FQ (Leeson)
HAC
26
heavy atoms
MW
366
Da
LogP
5.09
cLogP
Strain ΔE
24.6 kcal/mol
SASA buried
74%
Lipo contact
84% BSA apolar/total
SASA unbound
592 Ų
Apolar buried
367 Ų

Interaction summary

HB 9 HY 4 PI 5 CLASH 2

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 rank2.636Score-27.109
Inter norm-1.080Intra norm0.038
Top1000noExcludedno
Contacts14H-bonds9
Artifact reasongeometry warning; 12 clashes; 1 protein clash; moderate strain Δ 24.6
Residues
ARG140 ARG144 ASN106 GLN104 GLU138 HIS105 HIS141 ARG46 CYS72 GLY73 GLY77 HIS14 ILE15 SER74

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name6FXSContacts16
PoseOpen native poseHB0
IFP residues
ARG140 ARG144 ASN106 HIS105 HIS141 ARG46 ASP13 CYS72 GLY73 GLY75 GLY77 HIS14 ILE15 ILE76 SER74 TYR49
Current overlap12Native recall0.75
Jaccard0.67RMSD-
HB strict6Strict recall0.50
HB same residue+role4HB role recall0.40
HB same residue4HB residue recall0.40

Protein summary

302 residues
Protein targetT12Atoms4598
Residues302Chains2
Residue summaryARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121

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:CSD72

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
356 1.922282705581446 -1.31548 -33.7258 4 19 0 0.00 0.00 - no Open
377 2.636046445329318 -1.08029 -27.1091 9 14 12 0.75 0.40 - no Current
358 2.827211891156502 -1.14937 -25.6248 5 14 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 -27.109kcal/mol
Ligand efficiency (LE) -1.0427kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.606
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 26HA

Physicochemical properties
Molecular weight 365.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.09
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 24.61kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 32.43kcal/mol
Minimised FF energy 7.83kcal/mol

SASA & burial

✓ computed
SASA (unbound) 592.0Ų
Total solvent-accessible surface area of free ligand
BSA total 436.5Ų
Buried surface area upon binding
BSA apolar 367.1Ų
Hydrophobic contacts buried
BSA polar 69.4Ų
Polar contacts buried
Fraction buried 73.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2195.0Ų
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 2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 782.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)