FAIRMol

Z220617806

Pose ID 4704 Compound 2726 Pose 641

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
T07
T. brucei PTR1 T. brucei
Ligand Z220617806
PDB6RX6↗

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 mixed SASA done
Strain ΔE
19.1 kcal/mol
Protein clashes
3
Internal clashes
4
Native overlap
contact recall 0.53, Jaccard 0.45, H-bond role recall 0.00
Burial
94%
Hydrophobic fit
85%
Reason: no major geometry red flags detected
3 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.868 kcal/mol/HA) ✓ Good fit quality (FQ -8.00) ✓ Deep burial (94% SASA buried) ✓ Lipophilic contacts well-matched (85%) ✗ Moderate strain (19.1 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ✗ Minor protein-contact clashes (3) ✗ Internal clashes (8)
Score
-22.569
kcal/mol
LE
-0.868
kcal/mol/HA
Fit Quality
-8.00
FQ (Leeson)
HAC
26
heavy atoms
MW
431
Da
LogP
5.10
cLogP
Final rank
0.2388
rank score
Inter norm
-1.162
normalised
Contacts
13
H-bonds 3
Strain ΔE
19.1 kcal/mol
SASA buried
94%
Lipo contact
85% BSA apolar/total
SASA unbound
627 Ų
Apolar buried
498 Ų

Interaction summary

HB 0 HY 7 PI 7 CLASH 4

HBD/HBA · H-bonds (geometric)
No hbd/hba · h-bonds (geometric) detected for this pose.

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.
NameTbPTR1_cW_6RX6_ReadyContacts19
PoseOpen native poseHB0
IFP residues
ARG14 ASP161 CYS168 GLY205 LEU208 LEU209 LYS178 MET213 NAP301 PHE171 PHE97 PRO210 PRO99 SER207 SER95 TRP221 TYR174 TYR98 VAL206
Current overlap10Native recall0.53
Jaccard0.45RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

275 residues
Protein targetT07Atoms3932
Residues275Chains3
Residue summaryLEU:437; VAL:433; ALA:361; ARG:288; ILE:266; GLU:210; LYS:198; SER:198; ASN:182; THR:154; GLN:153; PHE:140; PRO:140; TYR:126; GLY:112; HIS:103

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:NAP301

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
641 0.2387575170391233 -1.16214 -22.5689 3 13 10 0.53 0.00 - no Current
650 1.9465376811234927 -0.802991 -15.8191 3 12 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 -22.569kcal/mol
Ligand efficiency (LE) -0.8680kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.997
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 26HA

Physicochemical properties
Molecular weight 431.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.10
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 19.12kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 83.42kcal/mol
Minimised FF energy 64.30kcal/mol

SASA & burial

✓ computed
SASA (unbound) 627.3Ų
Total solvent-accessible surface area of free ligand
BSA total 587.5Ų
Buried surface area upon binding
BSA apolar 497.9Ų
Hydrophobic contacts buried
BSA polar 89.7Ų
Polar contacts buried
Fraction buried 93.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1651.8Ų
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 2051.9Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 935.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)