Structure of PDB 6e5y Chain A Binding Site BS01

Receptor Information
>6e5y Chain A (length=438) Species: 257313 (Bordetella pertussis Tohama I) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTILPNLPTGQKVGIAFSGGLDTSAALLWMRQKGAVPYAYTANLGQPDEP
DYDEIPRRAMQYGAEAARLVDCRAQLVAEGIAALQAGAFHISTAGLTYFN
TTPIGRAVTGTMLVAAMKEDGVNIWGDGSTFKGNDIERFYRYGLLTNPDL
KIYKPWLDQTFIDELGGRAEMSEYMRQAGFDYKMSAEKAYSTDSNMLGAT
HEAKDLELLSAGIRIVQPIMGVAFWQDSVQIKAEEVTVRFEEGQPVALNG
VEYADPVELLLEANRIGGRHGLGMSDQIENRIIEAKSRGIYEAPGLALLF
IAYERLVTGIHNEDTIEQYRENGRKLGRLLYQGRWFDPQAIMLRETAQRW
VARAITGEVTLELRRGNDYSLLNTESANLTYAPERLSMEKVENAPFTPAD
RIGQLTMRNLDIVDTREKLFTYVKTGLLAPSALPQIKD
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain6e5y Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6e5y 1.50 Angstrom Resolution Crystal Structure of Argininosuccinate Synthase from Bordetella pertussis in Complex with AMP.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		A17 T42 A43 D194
Binding residue
(residue number reindexed from 1)		A16 T41 A42 D193
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D23 R107 D136 S192
Catalytic site (residue number reindexed from 1) D22 R106 D135 S191
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
GO:0042803 protein homodimerization 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:6e5y, PDBe:6e5y, PDBj:6e5y
PDBsum6e5y
PubMed
UniProtQ7VTJ9|ASSY_BORPE Argininosuccinate synthase (Gene Name=argG)

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