FAIRMol

Z21485324

Pose ID 7931 Compound 2152 Pose 479

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
T12
T. brucei R5P T. brucei
Ligand Z21485324
PDB6FXS↗

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 medium Native strong SASA done
Strain ΔE
3.6 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.75, Jaccard 0.75, H-bond role recall 0.40
Burial
76%
Hydrophobic fit
67%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Low conformational strain (3.6 kcal/mol) ✓ Excellent LE (-1.256 kcal/mol/HA) ✓ Good fit quality (FQ -10.72) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (76% SASA buried) ✓ Lipophilic contacts well-matched (67%) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-26.383
kcal/mol
LE
-1.256
kcal/mol/HA
Fit Quality
-10.72
FQ (Leeson)
HAC
21
heavy atoms
MW
294
Da
LogP
3.30
cLogP
Strain ΔE
3.6 kcal/mol
SASA buried
76%
Lipo contact
67% BSA apolar/total
SASA unbound
534 Ų
Apolar buried
269 Ų

Interaction summary

HB 8 HY 7 PI 4 CLASH 4

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 rank2.012Score-26.383
Inter norm-1.276Intra norm0.020
Top1000noExcludedno
Contacts12H-bonds8
Artifact reasongeometry warning; 6 clashes; 1 protein clash
Residues
ARG140 ARG144 ASN106 HIS105 HIS141 ARG46 ASP13 CYS72 GLY73 HIS14 ILE15 TYR49

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
Jaccard0.75RMSD-
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
494 1.3391484112069343 -1.21365 -23.16 4 15 0 0.00 0.00 - no Open
479 2.0118790855175046 -1.27636 -26.3833 8 12 12 0.75 0.40 - no Current
468 2.2302149066875736 -1.41383 -27.8598 6 12 0 0.00 0.00 - no Open
488 4.480625061862758 -1.28514 -26.7794 11 16 5 0.31 0.30 - 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 -26.383kcal/mol
Ligand efficiency (LE) -1.2563kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.716
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 294.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.30
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 3.60kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 11.94kcal/mol
Minimised FF energy 8.34kcal/mol

SASA & burial

✓ computed
SASA (unbound) 534.4Ų
Total solvent-accessible surface area of free ligand
BSA total 404.6Ų
Buried surface area upon binding
BSA apolar 269.4Ų
Hydrophobic contacts buried
BSA polar 135.2Ų
Polar contacts buried
Fraction buried 75.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 66.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2045.0Ų
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 770.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)