FAIRMol

ulfkktlib_404

Pose ID 14405 Compound 5502 Pose 167

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
T22
L. donovani rab5a L. donovani
Ligand ulfkktlib_404

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
24.3 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.62, Jaccard 0.48, H-bond role recall 0.36
Burial
88%
Hydrophobic fit
79%
Reason: no major geometry red flags detected
2 protein-contact clashes 100% of hydrophobic surface is solvent-exposed (17/17 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.260 kcal/mol/HA) ✓ Good fit quality (FQ -11.12) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (88% SASA buried) ✓ Lipophilic contacts well-matched (79%) ✗ High strain energy (24.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-28.982
kcal/mol
LE
-1.260
kcal/mol/HA
Fit Quality
-11.12
FQ (Leeson)
HAC
23
heavy atoms
MW
311
Da
LogP
1.17
cLogP
Final rank
2.9967
rank score
Inter norm
-1.324
normalised
Contacts
19
H-bonds 11
Strain ΔE
24.3 kcal/mol
SASA buried
88%
Lipo contact
79% BSA apolar/total
SASA unbound
565 Ų
Apolar buried
390 Ų

Interaction summary

HBD 2 HBA 5 HY 0 PI 0 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 5.

PI · π–π interactions
No pi · π–π interactions detected for this pose.

HY · Hydrophobic contacts
No hy · hydrophobic contacts detected for this pose.

CLASH · Clashes

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
NameRAB5AContacts21
PoseOpen native poseHB0
IFP residues
ALA158 ALA24 ALA40 ASN126 ASN41 ASP129 GLN42 GLU21 GLU73 GLY23 GLY25 LEU130 LEU39 LYS127 LYS159 LYS26 PHE38 SER157 SER22 SER27 SER28
Current overlap13Native recall0.62
Jaccard0.48RMSD-
HB strict6Strict recall0.40
HB same residue+role4HB role recall0.36
HB same residue4HB residue recall0.36

Protein summary

165 residues
Protein targetT22Atoms2561
Residues165Chains1
Residue summaryLEU:363; LYS:242; ALA:231; ARG:214; ILE:190; GLU:180; VAL:144; SER:143; PHE:140; ASN:112; THR:112; TYR:105; GLN:102; ASP:96; GLY:77; TRP:48

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
167 2.996652317129352 -1.32405 -28.9823 11 19 13 0.62 0.36 - no Current

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -28.982kcal/mol
Ligand efficiency (LE) -1.2601kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.121
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 311.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.17
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 24.32kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 113.93kcal/mol
Minimised FF energy 89.61kcal/mol

SASA & burial

✓ computed
SASA (unbound) 565.1Ų
Total solvent-accessible surface area of free ligand
BSA total 494.4Ų
Buried surface area upon binding
BSA apolar 389.7Ų
Hydrophobic contacts buried
BSA polar 104.6Ų
Polar contacts buried
Fraction buried 87.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1327.9Ų
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 1368.5Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 501.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)