FAIRMol

ulfkktlib_588

Pose ID 14407 Compound 3399 Pose 169

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_588

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native mixed SASA done
Strain ΔE
21.4 kcal/mol
Protein clashes
10
Internal clashes
10
Native overlap
contact recall 0.52, Jaccard 0.38, H-bond role recall 0.36
Burial
84%
Hydrophobic fit
85%
Reason: 10 protein-contact clashes, 10 internal clashes
10 protein-contact clashes 10 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.229 kcal/mol/HA) ✓ Good fit quality (FQ -11.01) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (84% SASA buried) ✓ Lipophilic contacts well-matched (85%) ✗ High strain energy (21.4 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-29.495
kcal/mol
LE
-1.229
kcal/mol/HA
Fit Quality
-11.01
FQ (Leeson)
HAC
24
heavy atoms
MW
333
Da
LogP
4.79
cLogP
Final rank
4.3559
rank score
Inter norm
-1.389
normalised
Contacts
19
H-bonds 10
Strain ΔE
21.4 kcal/mol
SASA buried
84%
Lipo contact
85% BSA apolar/total
SASA unbound
530 Ų
Apolar buried
379 Ų

Interaction summary

HBD 1 HBA 5 HY 2 PI 0 CLASH 10

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

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

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.
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 overlap11Native recall0.52
Jaccard0.38RMSD-
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
116 2.1644236404899964 -1.03279 -22.3433 7 13 0 0.00 0.00 - no Open
169 4.3558618075813476 -1.38934 -29.4953 10 19 11 0.52 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 -29.495kcal/mol
Ligand efficiency (LE) -1.2290kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.014
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 24HA

Physicochemical properties
Molecular weight 333.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.79
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 21.45kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 21.33kcal/mol
Minimised FF energy -0.12kcal/mol

SASA & burial

✓ computed
SASA (unbound) 529.6Ų
Total solvent-accessible surface area of free ligand
BSA total 446.2Ų
Buried surface area upon binding
BSA apolar 378.8Ų
Hydrophobic contacts buried
BSA polar 67.4Ų
Polar contacts buried
Fraction buried 84.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1326.1Ų
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 1368.5Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 504.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)