Structure of PDB 9ij6 Chain C Binding Site BS01
Receptor Information
>9ij6 Chain C (length=341) Species:
470
(Acinetobacter baumannii) [
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MQRIAINGFGRIGRNVLRAWFESPKQFHFEIVAINDIADVHTLVHLFKYD
STHGRFNGKVDITIENEKIYLNIQSNQRLLKVEVLQQKQPELLPWASLKI
DVVLECTGLFRSHADATRHLEAGAKRVIIGAAPFDHVDAAIVYGVNHADV
KATDQIISSVSCTTQALVPLVKIIDDAFGIETALMTEIHAVTADQSVLDH
AHRDLRRARASGQNIIPTTSSALGALKRVMPKMEDRIDGYSIRVPTINVA
AIDLTFIAQSPITVHHINELLIKASQTDYAEIMAVTDEPLVSSDFNHSPY
SLIVDLTQTMVVGHQAKVFAWYDNEWGYANRLLDLCDSFKS
Ligand information
Ligand ID
AMP
InChI
InChI=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
InChIKey
UDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
Software
SMILES
CACTVS 3.370
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Formula
C10 H14 N5 O7 P
Name
ADENOSINE MONOPHOSPHATE
ChEMBL
CHEMBL752
DrugBank
DB00131
ZINC
ZINC000003860156
PDB chain
9ij6 Chain C Residue 401 [
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Receptor-Ligand Complex Structure
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PDB
9ij6
Crystal structure of the complex of erythrose-4-phosphate dehydrogenase from Acinetobacter baumannii with Adenosine phosphate at 2.40 A resolution.
Resolution
2.4 Å
Binding residue
(original residue number in PDB)
G10 R11 D36 I37 K88 T107
Binding residue
(residue number reindexed from 1)
G10 R11 D36 I37 K88 T107
Annotation score
3
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
PDBsum
9ij6
PubMed
UniProt
A0A059ZTK9
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