FAIRMol

Z44856621

Pose ID 4470 Compound 2743 Pose 407

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 Z44856621
PDB6RX6↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Likely artefact or unreliable pose
Binding strong Geometry medium Native strong SASA done
Strain ΔE
30.2 kcal/mol
Protein clashes
0
Internal clashes
2
Native overlap
contact recall 0.89, Jaccard 0.85, H-bond role recall 0.00
Burial
86%
Hydrophobic fit
81%
Reason: no major geometry red flags detected
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.780 kcal/mol/HA) ✓ Good fit quality (FQ -7.81) ✓ Deep burial (86% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ Very high strain energy (30.2 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-26.539
kcal/mol
LE
-0.780
kcal/mol/HA
Fit Quality
-7.81
FQ (Leeson)
HAC
34
heavy atoms
MW
534
Da
LogP
5.11
cLogP
Final rank
0.4460
rank score
Inter norm
-0.902
normalised
Contacts
18
H-bonds 2
Strain ΔE
30.2 kcal/mol
SASA buried
86%
Lipo contact
81% BSA apolar/total
SASA unbound
751 Ų
Apolar buried
525 Ų

Interaction summary

HB 0 HY 9 PI 5 CLASH 2

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 overlap17Native recall0.89
Jaccard0.85RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue1HB residue recall0.20

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
407 0.4460464701571234 -0.902398 -26.5386 2 18 17 0.89 0.00 - no Current
441 2.134597253516552 -0.571051 -15.873 3 11 0 0.00 0.00 - no Open
476 3.207803087429654 -0.828298 -24.7951 9 21 0 0.00 0.00 - no Open
520 3.4286161390837204 -0.715677 -26.832 8 18 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 -26.539kcal/mol
Ligand efficiency (LE) -0.7805kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.810
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 34HA

Physicochemical properties
Molecular weight 534.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.11
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 30.16kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 83.88kcal/mol
Minimised FF energy 53.72kcal/mol

SASA & burial

✓ computed
SASA (unbound) 751.5Ų
Total solvent-accessible surface area of free ligand
BSA total 644.4Ų
Buried surface area upon binding
BSA apolar 524.6Ų
Hydrophobic contacts buried
BSA polar 119.8Ų
Polar contacts buried
Fraction buried 85.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1721.3Ų
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 918.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)