FAIRMol

ulfkktlib_1019

Pose ID 4226 Compound 2829 Pose 163

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_1019
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 mixed SASA done
Strain ΔE
32.8 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.47, Jaccard 0.36, H-bond role recall 0.40
Burial
88%
Hydrophobic fit
88%
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 (-0.736 kcal/mol/HA) ✓ Good fit quality (FQ -7.17) ✓ Good H-bonds (4 bonds) ✓ Deep burial (88% SASA buried) ✓ Lipophilic contacts well-matched (88%) ✗ Very high strain energy (32.8 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (5) ✗ Many internal clashes (12)
Score
-22.829
kcal/mol
LE
-0.736
kcal/mol/HA
Fit Quality
-7.17
FQ (Leeson)
HAC
31
heavy atoms
MW
411
Da
LogP
3.78
cLogP
Strain ΔE
32.8 kcal/mol
SASA buried
88%
Lipo contact
88% BSA apolar/total
SASA unbound
717 Ų
Apolar buried
556 Ų

Interaction summary

HB 4 HY 24 PI 6 CLASH 3

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 rank1.221Score-22.829
Inter norm-0.991Intra norm0.254
Top1000noExcludedno
Contacts15H-bonds4
Artifact reasongeometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 32.8
Residues
ARG14 ASN175 ASP161 CYS168 LYS220 MET163 MET169 MET213 NAP301 PHE171 PHE97 PRO167 TRP221 TYR174 VAL164

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 overlap9Native recall0.47
Jaccard0.36RMSD-
HB strict2Strict recall0.33
HB same residue+role2HB role recall0.40
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
163 1.2205549469680501 -0.990894 -22.8294 4 15 9 0.47 0.40 - no Current
171 1.2698879778808667 -1.01416 -26.601 9 22 0 0.00 0.00 - no Open
219 1.4948881217602246 -0.61252 -8.3295 4 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 -22.829kcal/mol
Ligand efficiency (LE) -0.7364kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.175
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 411.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.78
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 32.81kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 90.26kcal/mol
Minimised FF energy 57.45kcal/mol

SASA & burial

✓ computed
SASA (unbound) 717.1Ų
Total solvent-accessible surface area of free ligand
BSA total 632.0Ų
Buried surface area upon binding
BSA apolar 555.8Ų
Hydrophobic contacts buried
BSA polar 76.2Ų
Polar contacts buried
Fraction buried 88.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 87.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1746.8Ų
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 930.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)