FAIRMol

ulfkktlib_1417

Pose ID 14413 Compound 1608 Pose 175

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_1417

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 medium Native mixed SASA done
Strain ΔE
36.4 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.43, Jaccard 0.30, H-bond role recall 0.27
Burial
93%
Hydrophobic fit
65%
Reason: no major geometry red flags detected
1 protein-contact clashes 100% of hydrophobic surface is solvent-exposed (5/5 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 (-2.387 kcal/mol/HA) ✓ Good fit quality (FQ -16.45) ✓ Strong H-bond network (13 bonds) ✓ Deep burial (93% SASA buried) ✓ Lipophilic contacts well-matched (65%) ✗ Very high strain energy (36.4 kcal/mol) ✗ Geometry warnings
Score
-31.033
kcal/mol
LE
-2.387
kcal/mol/HA
Fit Quality
-16.45
FQ (Leeson)
HAC
13
heavy atoms
MW
180
Da
LogP
-1.30
cLogP
Final rank
3.6432
rank score
Inter norm
-2.337
normalised
Contacts
18
H-bonds 16
Strain ΔE
36.4 kcal/mol
SASA buried
93%
Lipo contact
65% BSA apolar/total
SASA unbound
354 Ų
Apolar buried
215 Ų

Interaction summary

HBD 7 HBA 6 HY 0 PI 0 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 9.

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 overlap9Native recall0.43
Jaccard0.30RMSD-
HB strict4Strict recall0.27
HB same residue+role3HB role recall0.27
HB same residue3HB residue recall0.27

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
159 -0.1527119339673711 -2.50492 -32.8805 16 10 0 0.00 0.00 - no Open
130 0.10104388636201347 -2.31252 -30.6044 11 9 0 0.00 0.00 - no Open
321 1.8593922176772624 -1.82257 -24.1499 14 9 0 0.00 0.00 - no Open
175 3.643192275056469 -2.33744 -31.0332 16 18 9 0.43 0.27 - 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 -31.033kcal/mol
Ligand efficiency (LE) -2.3872kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -16.455
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 13HA

Physicochemical properties
Molecular weight 180.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) -1.30
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 36.42kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 162.00kcal/mol
Minimised FF energy 125.57kcal/mol

SASA & burial

✓ computed
SASA (unbound) 354.4Ų
Total solvent-accessible surface area of free ligand
BSA total 330.5Ų
Buried surface area upon binding
BSA apolar 215.4Ų
Hydrophobic contacts buried
BSA polar 115.1Ų
Polar contacts buried
Fraction buried 93.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 65.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1108.0Ų
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 1368.5Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 498.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)