Structure of PDB 2air Chain A Binding Site BS02

Receptor Information
>2air Chain A (length=310) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANPLYQKHIISINDLSRDDLNLVLATAAKLKANPQPELLKHKVIASCFFE
ASTRTRLSFETSMHRLGASVVGFSDSANTSLGKKGETLADTISVISTYVD
AIVMRHPQEGAARLATEFSGNVPVLNAGDGSNQHPTQTLLDLFTIQETQG
RLDNLHVAMVGDLKYGRTVHSLTQALAKFDGNRFYFIAPDALAMPQYILD
MLDEKGIAWSLHSSIEEVMAEVDILYMTRVQKERLDPSEYANVKAQFVLR
ASDLHNAKANMKVLHPLPRVDEIATDVDKTPHAWYFQQAGNGIFARQALL
ALVLNRDLVL
Ligand information
Ligand IDAL0
InChIInChI=1S/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,10H,1,4H2,(H,7,8)/t2-/m0/s1
InChIKeyMLFKVJCWGUZWNV-REOHCLBHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)CN(O)N=O
CACTVS 3.341N[C@@H](CN(O)N=O)C(O)=O
OpenEye OEToolkits 1.5.0C(C(C(=O)O)N)N(N=O)O
OpenEye OEToolkits 1.5.0C([C@@H](C(=O)O)N)N(N=O)O
CACTVS 3.341N[CH](CN(O)N=O)C(O)=O
FormulaC3 H7 N3 O4
Name3-[HYDROXY(NITROSO)AMINO]-L-ALANINE;
L-ALANOSINE
ChEMBLCHEMBL452715
DrugBankDB05540
ZINCZINC000004214744
PDB chain2air Chain A Residue 805 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2air T-State Active Site of Aspartate Transcarbamylase: Crystal Structure of the Carbamyl Phosphate and l-Alanosine Ligated Enzyme
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S52 T53 R54 R105
Binding residue
(residue number reindexed from 1)		S52 T53 R54 R105
Annotation score2
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) R54 T55 K84 R105 H134 Q137 T228 P266 G292
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:2air, PDBe:2air, PDBj:2air
PDBsum2air
PubMed16401065
UniProtP0A786|PYRB_ECOLI Aspartate carbamoyltransferase catalytic subunit (Gene Name=pyrB)

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