FAIRMol

ulfkktlib_1929

Pose ID 4239 Compound 2282 Pose 176

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 ulfkktlib_1929
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
32.2 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.74, Jaccard 0.58, H-bond role recall 0.00
Burial
95%
Hydrophobic fit
70%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.047 kcal/mol/HA) ✓ Good fit quality (FQ -10.00) ✓ Good H-bonds (3 bonds) ✓ Deep burial (95% SASA buried) ✓ Lipophilic contacts well-matched (70%) ✗ Very high strain energy (32.2 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (5) ✗ Many internal clashes (14)
Score
-30.370
kcal/mol
LE
-1.047
kcal/mol/HA
Fit Quality
-10.00
FQ (Leeson)
HAC
29
heavy atoms
MW
415
Da
LogP
2.41
cLogP
Final rank
1.2578
rank score
Inter norm
-1.134
normalised
Contacts
19
H-bonds 5
Strain ΔE
32.2 kcal/mol
SASA buried
95%
Lipo contact
70% BSA apolar/total
SASA unbound
650 Ų
Apolar buried
429 Ų

Interaction summary

HBD 1 HBA 2 HY 9 PI 5 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.

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 overlap14Native recall0.74
Jaccard0.58RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue2HB residue recall0.40

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
176 1.2578228308153128 -1.13372 -30.37 5 19 14 0.74 0.00 - no Current
177 3.8629845073390787 -1.13811 -27.3788 11 15 0 0.00 0.00 - no Open
149 4.261610725055512 -0.930298 -27.5716 12 15 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 -30.370kcal/mol
Ligand efficiency (LE) -1.0472kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.997
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 415.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.41
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 32.17kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 63.78kcal/mol
Minimised FF energy 31.61kcal/mol

SASA & burial

✓ computed
SASA (unbound) 650.5Ų
Total solvent-accessible surface area of free ligand
BSA total 615.2Ų
Buried surface area upon binding
BSA apolar 429.3Ų
Hydrophobic contacts buried
BSA polar 186.0Ų
Polar contacts buried
Fraction buried 94.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 69.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1607.0Ų
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 2051.9Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 909.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)