Structure of PDB 1kh3 Chain C Binding Site BS03

Receptor Information
>1kh3 Chain C (length=386) 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
SLYRQDLVSFGYDQKDAEGFIKIQALRLRVRALVER
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain1kh3 Chain C Residue 2510 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1kh3 Structures of Argininosuccinate Synthetase in Enzyme-ATP Substrates and Enzyme-AMP Product Forms: STEREOCHEMISTRY OF THE CATALYTIC REACTION
Resolution2.15 Å
Binding residue
(original residue number in PDB)		A6 A33 I95 H113 G114 F125 S173 M174
Binding residue
(residue number reindexed from 1)		A6 A33 I95 H113 G114 F125 S168 M169
Annotation score3
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1kh3, PDBe:1kh3, PDBj:1kh3
PDBsum1kh3
PubMed12684518
UniProtP59846|ASSY_THET8 Argininosuccinate synthase (Gene Name=argG)

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