FAIRMol

OHD_MAC_41

Pose ID 6406 Compound 640 Pose 310

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
T10
L. infantum R5P L. infantum
Ligand OHD_MAC_41

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 strong SASA done
Strain ΔE
33.8 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.82, Jaccard 0.67, H-bond role recall 0.55
Burial
72%
Hydrophobic fit
76%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes 70% of hydrophobic surface is solvent-exposed (14/20 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 (-0.673 kcal/mol/HA) ✓ Good fit quality (FQ -6.49) ✓ Strong H-bond network (13 bonds) ✓ Deep burial (72% SASA buried) ✓ Lipophilic contacts well-matched (76%) ✗ Very high strain energy (33.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-20.183
kcal/mol
LE
-0.673
kcal/mol/HA
Fit Quality
-6.49
FQ (Leeson)
HAC
30
heavy atoms
MW
403
Da
LogP
3.03
cLogP
Strain ΔE
33.8 kcal/mol
SASA buried
72%
Lipo contact
76% BSA apolar/total
SASA unbound
696 Ų
Apolar buried
381 Ų

Interaction summary

HB 13 HY 4 PI 1 CLASH 3 ⚠ Exposure 70%
🚨Solvent-exposed hydrophobic surface — desolvation penalty likely
70% of hydrophobic surface is solvent-exposed (14/20 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 20 Buried (contacted) 6 Exposed 14 LogP 3.03 H-bonds 13
Exposed fragments: phenyl (4/6 atoms exposed)phenyl (4/6 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
Final rank4.211Score-20.183
Inter norm-0.858Intra norm0.185
Top1000noExcludedno
Contacts18H-bonds13
Artifact reasongeometry warning; 13 clashes; 2 protein clashes; high strain Δ 33.8
Residues
ARG116 ARG140 ARG144 ASN106 ASP44 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 MET78 SER46 THR45 THR74 TYR49

Protein summary

155 residues
Protein targetT10Atoms4590
Residues155Chains1
Residue summaryILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name6FXWContacts17
PoseOpen native poseHB0
IFP residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 THR74 TYR49
Current overlap14Native recall0.82
Jaccard0.67RMSD-
HB strict7Strict recall0.54
HB same residue+role6HB role recall0.55
HB same residue7HB residue recall0.64

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
326 1.255230868429765 -1.0168 -17.678 10 14 0 0.00 0.00 - no Open
363 2.4201993079394484 -0.837563 -15.4698 8 14 0 0.00 0.00 - no Open
309 2.4530033927416857 -1.04657 -19.3533 10 22 0 0.00 0.00 - no Open
408 2.543924748760653 -0.765399 -20.1583 6 17 0 0.00 0.00 - no Open
373 2.871454078971141 -0.687431 -16.7999 8 15 0 0.00 0.00 - no Open
351 3.435621331133259 -1.1298 -31.8256 8 14 0 0.00 0.00 - no Open
396 3.8141055144953935 -0.961525 -24.1747 8 16 0 0.00 0.00 - no Open
310 4.211492505753235 -0.858106 -20.1831 13 18 14 0.82 0.55 - no Current
441 4.434742941113284 -0.898265 -24.4959 8 15 0 0.00 0.00 - no Open
335 4.486660047343685 -1.08146 -25.0099 10 18 5 0.29 0.18 - no Open
364 4.617676895036009 -0.887025 -22.2533 14 16 0 0.00 0.00 - no Open
369 4.998871688363223 -0.936316 -24.6894 6 15 0 0.00 0.00 - no Open
470 5.42133093270557 -0.784075 -18.4526 11 12 0 0.00 0.00 - no Open
333 5.7276750524644395 -1.05567 -30.4394 16 22 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 -20.183kcal/mol
Ligand efficiency (LE) -0.6728kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.490
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 403.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.03
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 33.79kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 115.73kcal/mol
Minimised FF energy 81.94kcal/mol

SASA & burial

✓ computed
SASA (unbound) 695.9Ų
Total solvent-accessible surface area of free ligand
BSA total 500.6Ų
Buried surface area upon binding
BSA apolar 381.3Ų
Hydrophobic contacts buried
BSA polar 119.3Ų
Polar contacts buried
Fraction buried 71.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 76.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2281.3Ų
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 2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 682.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)