Structure of PDB 1ct9 Chain C Binding Site BS01

Receptor Information
>1ct9 Chain C (length=495) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASIFGVFDIKTDAVELRKKALELSRLMRHRGPDWSGIYASDNAILAHERL
SIVDVNAGAQPLYNQQKTHVLAVNGEIYNHQALRAEYGDRYQFQTGSDCE
VILALYQEKGPEFLDDLQGMFAFALYDSEKDAYLIGRDHLGIIPLYMGYD
EHGQLYVASEMKALVPVCRTIKEFPAGSYLWSQDGEIRSYYHRDWFDYDA
VKDNVTDKNELRQALEDSVKSHLMSDVPYGVLLSGGLDSSIISAITKKYA
WPQLHSFAVGLPGSPDLKAAQEVANHLGTVHHEIHFTVQEGLDAIRDVIY
HIETYDVTTIRASTPMYLMSRKIKAMGIKMVLSGEGSDEVFGGYLYFHKA
PNAKELHEETVRKLLALHMYDCARANKAMSAWGVEARVPFLDKKFLDVAM
RINPQDKMCKMEKHILRECFEAYLPASVAWRQDGVGYSWIDTLKEVAAQQ
VSDQQLETARFRFPYNTPTSKEAYLYREIFEELFPLPSAAECVPG
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 chain1ct9 Chain C Residue 1114 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ct9 Three-dimensional structure of Escherichia coli asparagine synthetase B: a short journey from substrate to product.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L233 S234 S239 F270 A271 V272 M332 S346 G347 E348 D384
Binding residue
(residue number reindexed from 1)		L233 S234 S239 F257 A258 V259 M319 S333 G334 E335 D371
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) A1 L50 N74 G75 T321 R324 E348 M382
Catalytic site (residue number reindexed from 1) A1 L50 N74 G75 T308 R311 E335 M369
Enzyme Commision number 6.3.5.4: asparagine synthase (glutamine-hydrolyzing).
Gene Ontology
Molecular Function
GO:0004066 asparagine synthase (glutamine-hydrolyzing) activity
GO:0004071 aspartate-ammonia ligase activity
GO:0005524 ATP binding
GO:0016597 amino acid binding
GO:0016874 ligase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0006529 asparagine biosynthetic process
GO:0006541 glutamine metabolic process
GO:0008652 amino acid biosynthetic process
GO:0009063 amino acid catabolic process
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:1ct9, PDBe:1ct9, PDBj:1ct9
PDBsum1ct9
PubMed10587437
UniProtP22106|ASNB_ECOLI Asparagine synthetase B [glutamine-hydrolyzing] (Gene Name=asnB)

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