FAIRMol

Z57183373

Pose ID 3128 Compound 509 Pose 418

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 Z57183373
PDB7PXX↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry medium Native strong SASA done
Strain ΔE
11.8 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.59, Jaccard 0.53, H-bond role recall 0.33
Burial
95%
Hydrophobic fit
67%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.624 kcal/mol/HA) ✓ Good fit quality (FQ -13.85) ✓ Strong H-bond network (11 bonds) ✓ Deep burial (95% SASA buried) ✓ Lipophilic contacts well-matched (67%) ✗ Moderate strain (11.8 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-34.097
kcal/mol
LE
-1.624
kcal/mol/HA
Fit Quality
-13.85
FQ (Leeson)
HAC
21
heavy atoms
MW
286
Da
LogP
2.28
cLogP
Strain ΔE
11.8 kcal/mol
SASA buried
95%
Lipo contact
67% BSA apolar/total
SASA unbound
476 Ų
Apolar buried
304 Ų

Interaction summary

HB 11 HY 16 PI 2 CLASH 3

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
Final rank3.731Score-34.097
Inter norm-1.611Intra norm-0.013
Top1000noExcludedno
Contacts12H-bonds11
Artifact reasongeometry warning; 9 clashes; 3 protein clashes; 2 cofactor-context clashes
Residues
ARG17 ASP181 GLY225 LEU188 LEU226 LEU229 MET183 NDP302 PHE113 TYR194 VAL230 ARG287

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
NameligandContacts17
PoseOpen native poseHB0
IFP residues
ARG17 GLY225 HIS241 LEU188 LEU226 LEU229 LYS198 MET233 NDP302 PHE113 PRO115 SER111 SER227 TYR191 TYR194 VAL230 ARG287
Current overlap10Native recall0.59
Jaccard0.53RMSD-
HB strict3Strict recall0.43
HB same residue+role2HB role recall0.33
HB same residue3HB residue recall0.60

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
432 1.222860932044016 -1.53558 -29.3424 10 17 0 0.00 0.00 - no Open
507 2.8658798137281876 -1.3035 -24.8475 6 17 0 0.00 0.00 - no Open
464 2.896089366624946 -1.21353 -24.2204 8 14 0 0.00 0.00 - no Open
473 2.991356188843517 -1.35257 -28.5222 12 14 0 0.00 0.00 - no Open
447 3.4604292682728732 -1.15154 -23.9773 9 11 0 0.00 0.00 - no Open
446 3.547725783304717 -1.35351 -28.2583 6 16 0 0.00 0.00 - no Open
533 3.728277754062 -1.13114 -23.4955 8 12 0 0.00 0.00 - no Open
418 3.7308293894761544 -1.61054 -34.097 11 12 10 0.59 0.33 - 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 -34.097kcal/mol
Ligand efficiency (LE) -1.6237kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -13.849
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 286.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.28
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 11.81kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 71.05kcal/mol
Minimised FF energy 59.24kcal/mol

SASA & burial

✓ computed
SASA (unbound) 476.4Ų
Total solvent-accessible surface area of free ligand
BSA total 452.9Ų
Buried surface area upon binding
BSA apolar 304.1Ų
Hydrophobic contacts buried
BSA polar 148.8Ų
Polar contacts buried
Fraction buried 95.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 67.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1477.1Ų
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 1022.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)