FAIRMol

OHD_TB2020_4

Pose ID 14257 Compound 601 Pose 19

DB SELECTIONDocking 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 OHD_TB2020_4

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
62.5 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.86, Jaccard 0.72, H-bond role recall 0.55
Burial
77%
Hydrophobic fit
87%
Reason: strain 62.5 kcal/mol
strain ΔE 62.5 kcal/mol 4 protein-contact clashes 4 intramolecular clashes 71% of hydrophobic surface is solvent-exposed (24/34 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 ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.569 kcal/mol/HA) ✓ Good fit quality (FQ -6.20) ✓ Strong H-bond network (10 bonds) ✓ Deep burial (77% SASA buried) ✓ Lipophilic contacts well-matched (87%) ✗ Extreme strain energy (62.5 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (8) ✗ Many internal clashes (17)
Score
-27.315
kcal/mol
LE
-0.569
kcal/mol/HA
Fit Quality
-6.20
FQ (Leeson)
HAC
48
heavy atoms
MW
665
Da
LogP
3.91
cLogP
Strain ΔE
62.5 kcal/mol
SASA buried
77%
Lipo contact
87% BSA apolar/total
SASA unbound
924 Ų
Apolar buried
615 Ų

Interaction summary

HB 10 HY 6 PI 1 CLASH 4 ⚠ Exposure 70%
🚨Solvent-exposed hydrophobic surface — desolvation penalty likely
71% of hydrophobic surface is solvent-exposed (24/34 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Non-polar atoms 34 Buried (contacted) 10 Exposed 24 LogP 3.91 H-bonds 10
Exposed fragments: phenyl (3/5 atoms exposed)phenyl (5/7 atoms exposed)phenyl (6/6 atoms exposed)phenyl (3/5 atoms exposed)phenyl (4/5 atoms exposed)aliphatic chain/group (5 atoms exposed)
Final rank2.622Score-27.315
Inter norm-0.629Intra norm0.060
Top1000noExcludedno
Contacts22H-bonds10
Artifact reasongeometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 62.5
Residues
ALA158 ALA24 ALA40 ASN126 ASN41 ASP129 GLN42 GLU43 GLU73 GLY23 GLY25 GLY71 LYS127 LYS159 LYS26 PHE38 SER157 SER22 SER27 SER28 THR44 THR69

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

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 overlap18Native recall0.86
Jaccard0.72RMSD-
HB strict8Strict recall0.53
HB same residue+role6HB role recall0.55
HB same residue6HB residue recall0.55

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
41 1.5485690315478142 -0.498606 -17.3436 5 16 0 0.00 0.00 - no Open
19 2.62166681602202 -0.628696 -27.3151 10 22 18 0.86 0.55 - no Current
62 3.6911621203438565 -0.693048 -33.912 4 17 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 -27.315kcal/mol
Ligand efficiency (LE) -0.5691kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.200
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 48HA

Physicochemical properties
Molecular weight 664.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.91
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 62.50kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 154.09kcal/mol
Minimised FF energy 91.59kcal/mol

SASA & burial

✓ computed
SASA (unbound) 924.0Ų
Total solvent-accessible surface area of free ligand
BSA total 707.4Ų
Buried surface area upon binding
BSA apolar 614.9Ų
Hydrophobic contacts buried
BSA polar 92.4Ų
Polar contacts buried
Fraction buried 76.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 86.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1617.2Ų
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 564.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)