FAIRMol

TC271

Pose ID 7617 Compound 1818 Pose 165

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
T12
T. brucei R5P T. brucei
Ligand TC271
PDB6FXS↗

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 high Native strong SASA done
Strain ΔE
16.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.81, Jaccard 0.81, H-bond role recall 0.70
Burial
72%
Hydrophobic fit
74%
Reason: no major geometry red flags detected
1 protein-contact clashes 44% of hydrophobic surface appears solvent-exposed (7/16 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.031 kcal/mol/HA) ✓ Good fit quality (FQ -8.95) ✓ Strong H-bond network (12 bonds) ✓ Deep burial (72% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Moderate strain (16.1 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-22.688
kcal/mol
LE
-1.031
kcal/mol/HA
Fit Quality
-8.95
FQ (Leeson)
HAC
22
heavy atoms
MW
297
Da
LogP
2.30
cLogP
Strain ΔE
16.1 kcal/mol
SASA buried
72%
Lipo contact
74% BSA apolar/total
SASA unbound
555 Ų
Apolar buried
297 Ų

Interaction summary

HB 12 HY 3 PI 5 CLASH 1 ⚠ Exposure 43%

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
⚠️Partial hydrophobic solvent exposure
44% of hydrophobic surface appears solvent-exposed (7/16 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 16 Buried (contacted) 9 Exposed 7 LogP 2.3 H-bonds 12
Exposed fragments: phenyl (6/6 atoms exposed)aliphatic chain/group (1 atom exposed)
Final rank2.844Score-22.688
Inter norm-1.286Intra norm0.255
Top1000noExcludedno
Contacts13H-bonds12
Artifact reasongeometry warning; 6 clashes; 2 protein clashes
Residues
ARG140 ARG144 ASN106 HIS105 HIS141 ARG46 CYS72 GLY73 GLY77 HIS14 ILE15 SER74 TYR49

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name6FXSContacts16
PoseOpen native poseHB0
IFP residues
ARG140 ARG144 ASN106 HIS105 HIS141 ARG46 ASP13 CYS72 GLY73 GLY75 GLY77 HIS14 ILE15 ILE76 SER74 TYR49
Current overlap13Native recall0.81
Jaccard0.81RMSD-
HB strict9Strict recall0.75
HB same residue+role7HB role recall0.70
HB same residue7HB residue recall0.70

Protein summary

302 residues
Protein targetT12Atoms4598
Residues302Chains2
Residue summaryARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121

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:CSD72

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
220 0.3651391185133525 -1.45139 -23.7405 8 14 0 0.00 0.00 - no Open
192 0.4571207130802301 -1.18119 -19.2496 10 16 0 0.00 0.00 - no Open
237 1.5063260990891212 -1.13516 -23.1709 4 15 0 0.00 0.00 - no Open
247 1.5181578036895516 -1.089 -19.0581 9 17 0 0.00 0.00 - no Open
243 1.7178078774494703 -1.28667 -20.7882 8 13 0 0.00 0.00 - no Open
232 1.8651070569406785 -1.47707 -29.7815 7 16 0 0.00 0.00 - no Open
198 2.1445626433417684 -1.42852 -28.7517 8 19 0 0.00 0.00 - no Open
213 2.3624501248232654 -1.20095 -22.4306 10 15 0 0.00 0.00 - no Open
155 2.5177967963534 -1.60533 -28.0634 11 18 0 0.00 0.00 - no Open
242 2.61548570124989 -0.940053 -20.2644 4 9 0 0.00 0.00 - no Open
165 2.843997714984992 -1.28647 -22.6883 12 13 13 0.81 0.70 - no Current
153 3.038012358487256 -1.13257 -24.4214 10 15 5 0.31 0.30 - no Open
223 4.2149665993990615 -1.33738 -26.7053 8 11 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 -22.688kcal/mol
Ligand efficiency (LE) -1.0313kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.954
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 22HA

Physicochemical properties
Molecular weight 297.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.30
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 16.07kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 51.99kcal/mol
Minimised FF energy 35.92kcal/mol

SASA & burial

✓ computed
SASA (unbound) 555.3Ų
Total solvent-accessible surface area of free ligand
BSA total 400.7Ų
Buried surface area upon binding
BSA apolar 297.3Ų
Hydrophobic contacts buried
BSA polar 103.4Ų
Polar contacts buried
Fraction buried 72.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2104.6Ų
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 2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 772.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)