FAIRMol

OHD_TC1_243

Pose ID 2789 Compound 2194 Pose 79

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
T05
L. major PTR1 L. major
Ligand OHD_TC1_243
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
70.3 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.65, Jaccard 0.55, H-bond role recall 0.33
Burial
65%
Hydrophobic fit
87%
Reason: strain 70.3 kcal/mol
strain ΔE 70.3 kcal/mol 1 protein-contact clashes 42% of hydrophobic surface appears solvent-exposed (18/43 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.536 kcal/mol/HA) ✓ Good fit quality (FQ -5.86) ✓ Good H-bonds (3 bonds) ✓ Deep burial (65% SASA buried) ✓ Lipophilic contacts well-matched (87%) ✗ Extreme strain energy (70.3 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (18)
Score
-26.247
kcal/mol
LE
-0.536
kcal/mol/HA
Fit Quality
-5.86
FQ (Leeson)
HAC
49
heavy atoms
MW
673
Da
LogP
5.73
cLogP
Final rank
2.6964
rank score
Inter norm
-0.592
normalised
Contacts
14
H-bonds 5
Strain ΔE
70.3 kcal/mol
SASA buried
65%
Lipo contact
87% BSA apolar/total
SASA unbound
993 Ų
Apolar buried
564 Ų

Interaction summary

HBD 2 HBA 1 HY 7 PI 1 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 2.

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

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.
NameligandContacts17
PoseOpen native poseHB0
IFP residues
ARG17 GLY225 HIS241 LEU188 LEU226 LEU229 LYS198 MET233 NDP302 PHE113 PRO115 SER111 SER227 TYR191 TYR194 VAL230 ARG287
Current overlap11Native recall0.65
Jaccard0.55RMSD-
HB strict2Strict recall0.29
HB same residue+role2HB role recall0.33
HB same residue2HB residue recall0.40

Protein summary

274 residues
Protein targetT05Atoms4108
Residues274Chains2
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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
104 2.103335460522226 -0.721723 -31.742 4 17 0 0.00 0.00 - no Open
79 2.6963549998192993 -0.591555 -26.2475 5 14 11 0.65 0.33 - no Current
106 4.105552807566697 -0.448954 -17.2803 7 13 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 -26.247kcal/mol
Ligand efficiency (LE) -0.5357kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.861
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 49HA

Physicochemical properties
Molecular weight 673.0Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.73
Lipinski: ≤ 5
Rotatable bonds 11

Conformational strain (MMFF94s)
Strain energy (ΔE) 70.32kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 254.57kcal/mol
Minimised FF energy 184.25kcal/mol

SASA & burial

✓ computed
SASA (unbound) 992.6Ų
Total solvent-accessible surface area of free ligand
BSA total 649.2Ų
Buried surface area upon binding
BSA apolar 563.8Ų
Hydrophobic contacts buried
BSA polar 85.3Ų
Polar contacts buried
Fraction buried 65.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 86.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2048.8Ų
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 1032.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)