FAIRMol

ulfkktlib_994

Pose ID 4224 Compound 2862 Pose 161

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_994
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
14.2 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.53, Jaccard 0.43, H-bond role recall 0.00
Burial
98%
Hydrophobic fit
84%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.270 kcal/mol/HA) ✓ Good fit quality (FQ -11.38) ✓ Deep burial (98% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ Moderate strain (14.2 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-30.474
kcal/mol
LE
-1.270
kcal/mol/HA
Fit Quality
-11.38
FQ (Leeson)
HAC
24
heavy atoms
MW
329
Da
LogP
5.83
cLogP
Strain ΔE
14.2 kcal/mol
SASA buried
98%
Lipo contact
84% BSA apolar/total
SASA unbound
572 Ų
Apolar buried
476 Ų

Interaction summary

HB 1 HY 24 PI 4 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 rank1.602Score-30.474
Inter norm-1.312Intra norm0.042
Top1000noExcludedno
Contacts14H-bonds1
Artifact reasongeometry warning; 11 clashes; 1 protein clash
Residues
ARG14 ASN175 ASP161 CYS168 GLY205 MET163 NAP301 PHE171 PHE97 PRO167 TRP221 TYR174 VAL164 VAL206

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
Jaccard0.43RMSD-
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
197 1.3592704310795423 -1.42925 -34.3922 1 15 11 0.58 0.00 - no Open
161 1.6019360468109858 -1.31151 -30.4745 1 14 10 0.53 0.00 - no Current
180 1.8821394055103984 -1.0551 -23.5885 1 16 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 -30.474kcal/mol
Ligand efficiency (LE) -1.2698kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.380
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 24HA

Physicochemical properties
Molecular weight 329.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.83
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 14.20kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 76.08kcal/mol
Minimised FF energy 61.88kcal/mol

SASA & burial

✓ computed
SASA (unbound) 572.4Ų
Total solvent-accessible surface area of free ligand
BSA total 563.2Ų
Buried surface area upon binding
BSA apolar 475.8Ų
Hydrophobic contacts buried
BSA polar 87.4Ų
Polar contacts buried
Fraction buried 98.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1611.4Ų
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 920.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)