FAIRMol

TC321

Pose ID 7624 Compound 2314 Pose 172

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 TC321
PDB6FXS↗

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 high Native strong SASA done
Strain ΔE
25.7 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.88, Jaccard 0.70, H-bond role recall 0.30
Burial
64%
Hydrophobic fit
81%
Reason: no major geometry red flags detected
1 protein-contact clashes 53% of hydrophobic surface appears solvent-exposed (17/32 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.595 kcal/mol/HA) ✓ Good fit quality (FQ -6.17) ✓ Strong H-bond network (6 bonds) ✓ Good burial (64% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ High strain energy (25.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-23.202
kcal/mol
LE
-0.595
kcal/mol/HA
Fit Quality
-6.17
FQ (Leeson)
HAC
39
heavy atoms
MW
529
Da
LogP
6.17
cLogP
Final rank
4.5734
rank score
Inter norm
-0.726
normalised
Contacts
18
H-bonds 12
Strain ΔE
25.7 kcal/mol
SASA buried
64%
Lipo contact
81% BSA apolar/total
SASA unbound
876 Ų
Apolar buried
457 Ų

Interaction summary

HBD 1 HBA 5 HY 3 PI 4 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 4.

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.
Name6FXSContacts16
PoseOpen native poseHB0
IFP residues
ARG140 ARG144 ASN106 HIS105 HIS141 ARG46 ASP13 CYS72 GLY73 GLY75 GLY77 HIS14 ILE15 ILE76 SER74 TYR49
Current overlap14Native recall0.88
Jaccard0.70RMSD-
HB strict3Strict recall0.25
HB same residue+role3HB role recall0.30
HB same residue4HB residue recall0.40

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
172 4.573359194368242 -0.726178 -23.2021 12 18 14 0.88 0.30 - no Current
227 5.112155556612397 -0.714587 -23.241 5 14 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 -23.202kcal/mol
Ligand efficiency (LE) -0.5949kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.174
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 39HA

Physicochemical properties
Molecular weight 528.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 6.17
Lipinski: ≤ 5
Rotatable bonds 11

Conformational strain (MMFF94s)
Strain energy (ΔE) 25.73kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 118.61kcal/mol
Minimised FF energy 92.88kcal/mol

SASA & burial

✓ computed
SASA (unbound) 876.4Ų
Total solvent-accessible surface area of free ligand
BSA total 563.1Ų
Buried surface area upon binding
BSA apolar 457.0Ų
Hydrophobic contacts buried
BSA polar 106.1Ų
Polar contacts buried
Fraction buried 64.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2431.1Ų
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 794.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)