Structure of PDB 12as Chain B Binding Site BS02

Receptor Information
>12as Chain B (length=327) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AYIAKQRQISFVKSHFSRQLEERLGLIEVQAPILSRVGDGTQDNLSGAEK
AVQVKVKALPDAQFEVVHSLAKWKRQTLGQHDFSAGEGLYTHMKALRPDE
DRLSPLHSVYVDQWDWERVMGDGERQFSTLKSTVEAIWAGIKATEAAVSE
EFGLAPFLPDQIHFVHSQELLSRYPDLDAKGRERAIAKDLGAVFLVGIGG
KLSDGHRHDVRAPDYDDWSTPSELGHAGLNGDILVWNPVLEDAFELSSMG
IRVDADTLKHQLALTGDEDRLELEWHQALLRGEMPQTIGGGIGQSRLTML
LLQLPHIGQVQAGVWPAAVRESVPSLL
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 chain12as Chain B Residue 332 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB12as Crystal structure of asparagine synthetase reveals a close evolutionary relationship to class II aminoacyl-tRNA synthetase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R100 E103 S111 V114 Q116 E248 L249 S250 S251 G296 R299
Binding residue
(residue number reindexed from 1)		R97 E100 S108 V111 Q113 E245 L246 S247 S248 G293 R296
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D46 R100 Q116 D235 E248 S251
Catalytic site (residue number reindexed from 1) D43 R97 Q113 D232 E245 S248
Enzyme Commision number 6.3.1.1: aspartate--ammonia ligase.
Gene Ontology
Molecular Function
GO:0004071 aspartate-ammonia ligase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0006529 asparagine biosynthetic process
GO:0006974 DNA damage response
GO:0070981 L-asparagine biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:12as, PDBe:12as, PDBj:12as
PDBsum12as
PubMed9437423
UniProtP00963|ASNA_ECOLI Aspartate--ammonia ligase (Gene Name=asnA)

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