FAIRMol

KB_chagas_122

Pose ID 2829 Compound 2115 Pose 119

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
T05
L. major PTR1 L. major
Ligand KB_chagas_122
PDB7PXX↗

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
25.4 kcal/mol
Protein clashes
1
Internal clashes
2
Native overlap
contact recall 0.65, Jaccard 0.61, H-bond role recall 0.33
Burial
80%
Hydrophobic fit
85%
Reason: no major geometry red flags detected
1 protein-contact clashes 50% of hydrophobic surface appears solvent-exposed (12/24 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 (-0.945 kcal/mol/HA) ✓ Good fit quality (FQ -9.02) ✓ Good H-bonds (3 bonds) ✓ Deep burial (80% SASA buried) ✓ Lipophilic contacts well-matched (85%) ✗ High strain energy (25.4 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-27.402
kcal/mol
LE
-0.945
kcal/mol/HA
Fit Quality
-9.02
FQ (Leeson)
HAC
29
heavy atoms
MW
386
Da
LogP
3.08
cLogP
Final rank
1.9670
rank score
Inter norm
-0.982
normalised
Contacts
12
H-bonds 4
Strain ΔE
25.4 kcal/mol
SASA buried
80%
Lipo contact
85% BSA apolar/total
SASA unbound
634 Ų
Apolar buried
429 Ų

Interaction summary

HBA 3 HY 6 PI 2 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: strict.
NameligandContacts17
PoseOpen native poseHB0
IFP residues
ARG17 GLY225 HIS241 LEU188 LEU226 LEU229 LYS198 MET233 NDP302 PHE113 PRO115 SER111 SER227 TYR191 TYR194 VAL230 ARG287
Current overlap11Native recall0.65
Jaccard0.61RMSD-
HB strict1Strict recall0.14
HB same residue+role2HB role recall0.33
HB same residue2HB residue recall0.40

Protein summary

274 residues
Protein targetT05Atoms4108
Residues274Chains2
Residue summaryLEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108

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:NDP302

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
137 0.9172979314371943 -0.879063 -25.4342 2 13 0 0.00 0.00 - no Open
119 1.9670153638454235 -0.981527 -27.4022 4 12 11 0.65 0.33 - no Current
115 3.37496607070349 -1.14532 -31.2712 6 17 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 -27.402kcal/mol
Ligand efficiency (LE) -0.9449kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.020
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 386.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.08
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 25.44kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 42.45kcal/mol
Minimised FF energy 17.01kcal/mol

SASA & burial

✓ computed
SASA (unbound) 634.1Ų
Total solvent-accessible surface area of free ligand
BSA total 506.8Ų
Buried surface area upon binding
BSA apolar 428.9Ų
Hydrophobic contacts buried
BSA polar 77.9Ų
Polar contacts buried
Fraction buried 79.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1685.8Ų
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 2179.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1049.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)