FAIRMol

ulfkktlib_338

Pose ID 13693 Compound 1573 Pose 135

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
T21
T. cruzi R5P T. cruzi
Ligand ulfkktlib_338
PDB3K7O↗

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
27.9 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.93, Jaccard 0.76, H-bond role recall 0.67
Burial
84%
Hydrophobic fit
61%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.454 kcal/mol/HA) ✓ Good fit quality (FQ -11.65) ✓ Strong H-bond network (11 bonds) ✓ Deep burial (84% SASA buried) ✓ Lipophilic contacts well-matched (61%) ✗ High strain energy (27.9 kcal/mol) ✗ Geometry warnings
Score
-26.170
kcal/mol
LE
-1.454
kcal/mol/HA
Fit Quality
-11.65
FQ (Leeson)
HAC
18
heavy atoms
MW
275
Da
LogP
-1.47
cLogP
Final rank
2.8594
rank score
Inter norm
-1.540
normalised
Contacts
16
H-bonds 16
Strain ΔE
27.9 kcal/mol
SASA buried
84%
Lipo contact
61% BSA apolar/total
SASA unbound
435 Ų
Apolar buried
223 Ų

Interaction summary

HBD 2 HBA 9 HY 2 PI 2 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 6.

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.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap13Native recall0.93
Jaccard0.76RMSD-
HB strict7Strict recall0.58
HB same residue+role6HB role recall0.67
HB same residue6HB residue recall0.75

Protein summary

305 residues
Protein targetT21Atoms4646
Residues305Chains2
Residue summaryARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
91 -0.08226211654963808 -1.39346 -20.1278 7 13 0 0.00 0.00 - no Open
154 0.6955724036698013 -1.6722 -24.4909 10 12 0 0.00 0.00 - no Open
135 2.859399509952881 -1.53959 -26.1699 16 16 13 0.93 0.67 - no Current
111 3.868195778633708 -1.33478 -19.7233 14 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 -26.170kcal/mol
Ligand efficiency (LE) -1.4539kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.652
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 18HA

Physicochemical properties
Molecular weight 274.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) -1.47
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 27.90kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 91.36kcal/mol
Minimised FF energy 63.46kcal/mol

SASA & burial

✓ computed
SASA (unbound) 435.4Ų
Total solvent-accessible surface area of free ligand
BSA total 366.2Ų
Buried surface area upon binding
BSA apolar 222.9Ų
Hydrophobic contacts buried
BSA polar 143.2Ų
Polar contacts buried
Fraction buried 84.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 60.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2012.0Ų
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 2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 756.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)