Structure of PDB 3npm Chain A Binding Site BS01

Receptor Information
>3npm Chain A (length=307) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPLYQKHIISINDLSRDDLNLVLATAAKLKANPQPELLKHKVIASAFFEA
STRTRLSFETSMHRLGASVVGFSDSANTSLGKKGETLADTISVISTYVDA
IVMRHPQEGAARLATEFSGNVPVLNAGDGSNQHPTQTLLDLFTIQETQGR
LDNLHVAMVGDLKYGRTVHSLTQALAKFDGNRFYFIAPDALAMPQYILDM
LDEKGIAWSLHSSIEEVMAEVDILYMTRVQKERLDPSEYCNVKAQFVLRA
SDLHNAKANMKVLHPLPRVDEIATDVDKTPHAWYFQQAGNGIFARQALLA
LVLNRDL
Ligand information
Ligand IDPO4
InChIInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChIKeyNBIIXXVUZAFLBC-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341[O-][P]([O-])([O-])=O
ACDLabs 10.04[O-]P([O-])([O-])=O
OpenEye OEToolkits 1.5.0[O-]P(=O)([O-])[O-]
FormulaO4 P
NamePHOSPHATE ION
ChEMBL
DrugBankDB14523
ZINC
PDB chain3npm Chain A Residue 311 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3npm A cooperative Escherichia coli aspartate transcarbamoylase without regulatory subunits .
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S52 T53 R54 T55 R105
Binding residue
(residue number reindexed from 1)		S51 T52 R53 T54 R104
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R54 T55 K84 R105 H134 Q137 T228 P266 G292
Catalytic site (residue number reindexed from 1) R53 T54 K83 R104 H133 Q136 T227 P265 G291
Enzyme Commision number 2.1.3.2: aspartate carbamoyltransferase.
Gene Ontology
Molecular Function
GO:0004070 aspartate carbamoyltransferase activity
GO:0004088 carbamoyl-phosphate synthase (glutamine-hydrolyzing) activity
GO:0005515 protein binding
GO:0016597 amino acid binding
GO:0016740 transferase activity
GO:0016743 carboxyl- or carbamoyltransferase activity
GO:0042802 identical protein binding
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0006520 amino acid metabolic process
GO:0006541 glutamine metabolic process
GO:0044205 'de novo' UMP biosynthetic process
GO:0070207 protein homotrimerization
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0009347 aspartate carbamoyltransferase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3npm, PDBe:3npm, PDBj:3npm
PDBsum3npm
PubMed20681545
UniProtP0A786|PYRB_ECOLI Aspartate carbamoyltransferase catalytic subunit (Gene Name=pyrB)

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