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Novel pyrazole series of group X Secretory Phospholipase A2 (sPLA2-X) inhibitors

X-ray diffraction
2.2Å resolution
PDB entry 4uy1 coloured by chain, front view.
PDB entry 4uy1 coloured by chain, side view.
PDB entry 4uy1 coloured by chain, top view.
Source organism: Homo sapiens
Assembly composition:
monomeric (preferred)
Entry contents: 1 distinct polypeptide molecule

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Assemblies

Assembly 1
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Assembly Name: Group 10 secretory phospholipase A2
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Multimeric state: monomeric
Accessible surface area: 6922.33 Å2
Buried surface area: 2724.22 Å2
Dissociation area: 136.13 Å2
Dissociation energy (ΔGdiss): -3.53 kcal/mol
Dissociation entropy (TΔSdiss): 1.26 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-127495
Monomeric assembly 1 of PDB entry 4uy1 coloured by chemically distinct molecules, front view.
Monomeric assembly 1 of PDB entry 4uy1 coloured by chemically distinct molecules, side view.
Monomeric assembly 1 of PDB entry 4uy1 coloured by chemically distinct molecules, top view.
    Assembly 1
Confidence : 95%
No. subunits : 1
Symmetry : None
More details
3DComplex & QSbio predictionx
No. subunits : 1
Symmetry : None
Evidence : This biological assembly agrees with the prediction of both PISA & EPPIC
Assembly 2 (preferred)
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Assembly Name: Group 10 secretory phospholipase A2
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Multimeric state: monomeric
Accessible surface area: 7106.94 Å2
Buried surface area: 1908.09 Å2
Dissociation area: 117.02 Å2
Dissociation energy (ΔGdiss): -2.49 kcal/mol
Dissociation entropy (TΔSdiss): 1.37 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-127495
Monomeric assembly 2 of PDB entry 4uy1 coloured by chemically distinct molecules, front view.
Monomeric assembly 2 of PDB entry 4uy1 coloured by chemically distinct molecules, side view.
Monomeric assembly 2 of PDB entry 4uy1 coloured by chemically distinct molecules, top view.
    Assembly 2
Confidence : 95%
No. subunits : 1
Symmetry : None
More details
3DComplex & QSbio predictionx
No. subunits : 1
Symmetry : None
Evidence : This biological assembly agrees with the prediction of both PISA & EPPIC

Macromolecules

Group 10 secretory phospholipase A2
Chains: A, B
Length: 131 amino acids
Theoretical weight: 14.43 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O15496 (Residues: 43-165; Coverage: 92%)
Gene name: PLA2G10
Pfam: Phospholipase A2
InterPro:
CATH: Phospholipase A2 domain
Group 10 secretory phospholipase A2 in PDB entry 4uy1, assembly 2, front view.
Group 10 secretory phospholipase A2 in PDB entry 4uy1, assembly 2, side view.
Group 10 secretory phospholipase A2 in PDB entry 4uy1, assembly 2, top view.
PDBe-KB: UniProt Coverage View: O15496  
1131102030405060708090100110120130
 
50100
UniProt
O15496
Chains
Domains
Secondary structure
Flexibility predictions
Early folding residue predictions
Ligand binding sites
Sequence conservation
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