Structure of PDB 1j21 Chain B Binding Site BS02

Receptor Information
>1j21 Chain B (length=380) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIVLAYSGGLDTSIILKWLKETYRAEVIAFTADIGQGEEVEEAREKALR
TGASKAIALDLKEEFVRDFVFPMMRAGAVYEGYYLLGTSIARPLIAKHLV
RIAEEEGAEAIAHGATGKGNDQVRFELTAYALKPDIKVIAPWREWSFQGR
KEMIAYAEAHGIPVPPYSMDANLLHISYEGGVLEDPWAEPPKGMFRMTQD
PEEAPDAPEYVEVEFFEGDPVAVNGERLSPAALLQRLNEIGGRHGVGRVD
IVENRFVGMKSRGVYETPGGTILYHARRAVESLTLDREVLHQRDMLSPKY
AELVYYGFWYAPEREALQAYFDHVARSVTGVARLKLYKGNVYVVGRKAPK
SLYRGYDQKDAEGFIKIQALRLRVRALVER
Ligand information
Ligand IDCIR
InChIInChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
InChIKeyRHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C[C@@H](C(=O)O)N)CNC(=O)N
ACDLabs 12.01O=C(O)C(N)CCCNC(=O)N
CACTVS 3.370N[C@@H](CCCNC(N)=O)C(O)=O
OpenEye OEToolkits 1.7.0C(CC(C(=O)O)N)CNC(=O)N
CACTVS 3.370N[CH](CCCNC(N)=O)C(O)=O
FormulaC6 H13 N3 O3
NameCITRULLINE
ChEMBLCHEMBL444814
DrugBankDB00155
ZINCZINC000001532614
PDB chain1j21 Chain B Residue 1520 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1j21 Structures of argininosuccinate synthetase in enzyme-ATP-substrates and enzyme-AMP-product forms
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y84 T88 R124 S173 M174 D175 S182 E184 E258 Y270
Binding residue
(residue number reindexed from 1)		Y84 T88 R124 S168 M169 D170 S177 E179 E253 Y265
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D12 R92 D121 S173
Catalytic site (residue number reindexed from 1) D12 R92 D121 S168
Enzyme Commision number 6.3.4.5: argininosuccinate synthase.
Gene Ontology
Molecular Function
GO:0004055 argininosuccinate synthase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0000050 urea cycle
GO:0000053 argininosuccinate metabolic process
GO:0006526 L-arginine biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1j21, PDBe:1j21, PDBj:1j21
PDBsum1j21
PubMed12684518
UniProtP59846|ASSY_THET8 Argininosuccinate synthase (Gene Name=argG)

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