FAIRMol

NMT-TY0617

Pose ID 14531 Compound 621 Pose 293

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 NMT-TY0617

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
33.9 kcal/mol
Protein clashes
10
Internal clashes
10
Native overlap
contact recall 0.52, Jaccard 0.35, H-bond role recall 0.45
Burial
93%
Hydrophobic fit
69%
Reason: 10 protein-contact clashes, 10 internal clashes
10 protein-contact clashes 10 intramolecular clashes 93% of hydrophobic surface is solvent-exposed (14/15 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 (-1.262 kcal/mol/HA) ✓ Good fit quality (FQ -11.47) ✓ Strong H-bond network (10 bonds) ✓ Deep burial (93% SASA buried) ✓ Lipophilic contacts well-matched (69%) ✗ Very high strain energy (33.9 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-31.546
kcal/mol
LE
-1.262
kcal/mol/HA
Fit Quality
-11.47
FQ (Leeson)
HAC
25
heavy atoms
MW
384
Da
LogP
2.12
cLogP
Final rank
4.6395
rank score
Inter norm
-1.234
normalised
Contacts
21
H-bonds 16
Strain ΔE
33.9 kcal/mol
SASA buried
93%
Lipo contact
69% BSA apolar/total
SASA unbound
605 Ų
Apolar buried
387 Ų

Interaction summary

HBD 2 HBA 8 HY 2 PI 0 CLASH 10

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

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: 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 overlap11Native recall0.52
Jaccard0.35RMSD-
HB strict6Strict recall0.40
HB same residue+role5HB role recall0.45
HB same residue5HB residue recall0.45

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
344 1.7249137428922938 -0.901581 -22.263 7 16 0 0.00 0.00 - no Open
286 1.809182081658353 -1.03819 -26.674 10 13 0 0.00 0.00 - no Open
324 1.8277746562049761 -0.87688 -20.5001 5 13 0 0.00 0.00 - no Open
337 1.961022032368949 -0.785608 -20.263 9 12 0 0.00 0.00 - no Open
421 2.209040597808635 -0.94343 -22.2573 11 14 0 0.00 0.00 - no Open
264 2.986935320621601 -1.10474 -20.7699 11 15 0 0.00 0.00 - no Open
304 3.0101097359021955 -1.07919 -27.9161 6 18 1 0.05 0.00 - no Open
350 3.5702407818916346 -1.21664 -27.5201 11 17 0 0.00 0.00 - no Open
357 3.7279142422459457 -1.14273 -29.5553 8 16 0 0.00 0.00 - no Open
374 3.9299461621474685 -1.08689 -27.662 8 17 0 0.00 0.00 - no Open
293 4.639486943021943 -1.23361 -31.5461 16 21 11 0.52 0.45 - 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 -31.546kcal/mol
Ligand efficiency (LE) -1.2618kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.471
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 383.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.12
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 33.86kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -56.35kcal/mol
Minimised FF energy -90.21kcal/mol

SASA & burial

✓ computed
SASA (unbound) 604.7Ų
Total solvent-accessible surface area of free ligand
BSA total 560.0Ų
Buried surface area upon binding
BSA apolar 387.4Ų
Hydrophobic contacts buried
BSA polar 172.5Ų
Polar contacts buried
Fraction buried 92.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 69.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1292.5Ų
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 496.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)