FAIRMol

OHD_MAC_7

Pose ID 2389 Compound 243 Pose 356

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
T04
L. major PTR1 L. major
Ligand OHD_MAC_7
PDB7PXX↗

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
46.6 kcal/mol
Protein clashes
2
Internal clashes
4
Native overlap
contact recall 0.74, Jaccard 0.74, H-bond role recall 0.80
Burial
85%
Hydrophobic fit
83%
Reason: strain 46.6 kcal/mol
strain ΔE 46.6 kcal/mol 2 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.592 kcal/mol/HA) ✓ Good fit quality (FQ -5.53) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (85% SASA buried) ✓ Lipophilic contacts well-matched (83%) ✗ Extreme strain energy (46.6 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (3) ✗ Many internal clashes (15)
Score
-15.989
kcal/mol
LE
-0.592
kcal/mol/HA
Fit Quality
-5.53
FQ (Leeson)
HAC
27
heavy atoms
MW
360
Da
LogP
2.42
cLogP
Strain ΔE
46.6 kcal/mol
SASA buried
85%
Lipo contact
83% BSA apolar/total
SASA unbound
600 Ų
Apolar buried
426 Ų

Interaction summary

HB 7 HY 24 PI 4 CLASH 4
Final rank1.305Score-15.989
Inter norm-0.980Intra norm0.387
Top1000noExcludedno
Contacts14H-bonds7
Artifact reasongeometry warning; 15 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 46.6
Residues
ARG17 HIS241 LEU188 LEU226 LEU229 LYS198 MET233 NDP302 PHE113 SER111 TYR191 TYR194 VAL230 ARG287

Protein summary

308 residues
Protein targetT04Atoms4210
Residues308Chains3
Residue summaryLEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108

Receptor context

1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1 Excluded HETATM 0
Kept cofactors / ions
A:NDP302

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name7PXXContacts19
PoseOpen native poseHB0
IFP residues
ARG17 ASP181 GLY225 HIS241 LEU188 LEU226 LEU229 LYS198 MET233 NDP302 PHE113 PRO115 SER111 SER112 SER227 TYR191 TYR194 VAL230 ARG287
Current overlap14Native recall0.74
Jaccard0.74RMSD-
HB strict5Strict recall0.83
HB same residue+role4HB role recall0.80
HB same residue4HB residue recall0.80

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
24 0.7549739333923433 -1.59413 -34.7747 10 20 0 0.00 0.00 - no Open
329 0.8698098052673956 -1.45049 -32.341 12 17 0 0.00 0.00 - no Open
317 0.8946384457594485 -1.58597 -34.0011 11 20 0 0.00 0.00 - no Open
28 1.0656347282420564 -1.45916 -33.2626 11 19 0 0.00 0.00 - no Open
356 1.3049353307334395 -0.979504 -15.9888 7 14 14 0.74 0.80 - no Current
18 1.588420314889381 -0.911019 -18.1341 8 13 13 0.68 1.00 - no Open
422 1.6628478945064362 -1.05644 -21.9746 9 14 0 0.00 0.00 - no Open
20 3.0361155172718495 -1.0181 -22.5996 8 16 0 0.00 0.00 - no Open
23 3.1202537945072804 -1.07531 -24.183 8 16 14 0.74 0.60 - no Open
27 3.3132689308519394 -0.966783 -22.6379 4 18 0 0.00 0.00 - no Open
356 3.328134667714495 -0.944168 -25.3759 8 17 0 0.00 0.00 - no Open
344 3.624100808087315 -0.981092 -22.542 4 18 0 0.00 0.00 - no Open
388 4.022832904360227 -0.998263 -23.0614 8 15 0 0.00 0.00 - no Open
13 4.626933943246996 -0.776058 -21.6728 5 15 0 0.00 0.00 - no Open
28 4.830200145190352 -0.821899 -16.9858 6 13 0 0.00 0.00 - no Open
345 4.977153414468411 -0.945005 -21.6885 10 15 0 0.00 0.00 - no Open
317 5.527148258279148 -1.01223 -15.9467 14 19 0 0.00 0.00 - no Open
317 5.568677730743583 -1.13532 -21.0205 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 -15.989kcal/mol
Ligand efficiency (LE) -0.5922kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.525
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 360.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.42
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 46.59kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 137.73kcal/mol
Minimised FF energy 91.14kcal/mol

SASA & burial

✓ computed
SASA (unbound) 599.6Ų
Total solvent-accessible surface area of free ligand
BSA total 511.5Ų
Buried surface area upon binding
BSA apolar 426.2Ų
Hydrophobic contacts buried
BSA polar 85.3Ų
Polar contacts buried
Fraction buried 85.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 83.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1646.5Ų
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 2179.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1030.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)