Structure of PDB 9ij6 Chain B Binding Site BS01

Receptor Information
>9ij6 Chain B (length=341) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQRIAINGFGRIGRNVLRAWFESPKQFHFEIVAINDIADVHTLVHLFKYD
STHGRFNGKVDITIENEKIYLNIQSNQRLLKVEVLQQKQPELLPWASLKI
DVVLECTGLFRSHADATRHLEAGAKRVIIGAAPFDHVDAAIVYGVNHADV
KATDQIISSVSCTTQALVPLVKIIDDAFGIETALMTEIHAVTADQSVLDH
AHRDLRRARASGQNIIPTTSSALGALKRVMPKMEDRIDGYSIRVPTINVA
AIDLTFIAQSPITVHHINELLIKASQTDYAEIMAVTDEPLVSSDFNHSPY
SLIVDLTQTMVVGHQAKVFAWYDNEWGYANRLLDLCDSFKS
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 chain9ij6 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9ij6 Crystal structure of the complex of erythrose-4-phosphate dehydrogenase from Acinetobacter baumannii with Adenosine phosphate at 2.40 A resolution.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G10 R11 D36 K88 T107
Binding residue
(residue number reindexed from 1)		G10 R11 D36 K88 T107
Annotation score3
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004365 glyceraldehyde-3-phosphate dehydrogenase (NAD+) (phosphorylating) activity
GO:0016491 oxidoreductase activity
GO:0051287 NAD binding
Biological Process
GO:0006006 glucose metabolic process
Cellular Component
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:9ij6, PDBe:9ij6, PDBj:9ij6
PDBsum9ij6
PubMed
UniProtA0A059ZTK9

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