FAIRMol

KB_HAT_187

Pose ID 4170 Compound 922 Pose 107

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 KB_HAT_187
PDB6RX6↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry medium Native strong SASA done
Strain ΔE
16.3 kcal/mol
Protein clashes
2
Internal clashes
4
Native overlap
contact recall 0.74, Jaccard 0.61, H-bond role recall 0.00
Burial
88%
Hydrophobic fit
91%
Reason: no major geometry red flags detected
2 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.119 kcal/mol/HA) ✓ Good fit quality (FQ -10.44) ✓ Deep burial (88% SASA buried) ✓ Lipophilic contacts well-matched (91%) ✗ Moderate strain (16.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-30.219
kcal/mol
LE
-1.119
kcal/mol/HA
Fit Quality
-10.44
FQ (Leeson)
HAC
27
heavy atoms
MW
426
Da
LogP
3.34
cLogP
Final rank
1.5907
rank score
Inter norm
-1.138
normalised
Contacts
18
H-bonds 3
Strain ΔE
16.3 kcal/mol
SASA buried
88%
Lipo contact
91% BSA apolar/total
SASA unbound
670 Ų
Apolar buried
541 Ų

Interaction summary

HBD 1 HBA 1 HY 6 PI 3 CLASH 4

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 2.

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: permissive.
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
Jaccard0.61RMSD-
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
112 1.0237228161835357 -0.921618 -20.3586 4 16 0 0.00 0.00 - no Open
112 1.1484773859344817 -0.881947 -22.294 5 13 0 0.00 0.00 - no Open
107 1.5906811673286758 -1.13802 -30.2193 3 18 14 0.74 0.00 - no Current
116 1.7368687972028278 -0.939455 -24.4564 5 14 0 0.00 0.00 - no Open
125 1.8705548783515578 -0.824677 -19.122 4 22 0 0.00 0.00 - no Open
111 1.9567266273999773 -0.941489 -19.4943 2 20 0 0.00 0.00 - no Open
148 2.1545192277817584 -0.83535 -23.2836 3 14 0 0.00 0.00 - no Open
134 2.3450479455114124 -0.937703 -23.0809 2 20 0 0.00 0.00 - no Open
87 2.657445309836105 -1.16369 -27.7545 7 18 0 0.00 0.00 - no Open
91 2.796280609468839 -1.05791 -24.8275 7 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 -30.219kcal/mol
Ligand efficiency (LE) -1.1192kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.442
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 426.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.34
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 16.30kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 8.97kcal/mol
Minimised FF energy -7.33kcal/mol

SASA & burial

✓ computed
SASA (unbound) 669.8Ų
Total solvent-accessible surface area of free ligand
BSA total 592.5Ų
Buried surface area upon binding
BSA apolar 541.2Ų
Hydrophobic contacts buried
BSA polar 51.3Ų
Polar contacts buried
Fraction buried 88.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 91.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1729.0Ų
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 938.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)