Structure of PDB 2a1y Chain A Binding Site BS01

Receptor Information
>2a1y Chain A (length=301) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGNVFDYEDIQLIPAKCIVNSRSECDTTVTLGKHKFKLPVVPANMQTIID
ERIATYLAENNYFYIMHRFQPEKRISFIRDMQSRGLIASISVGVKEDEYE
FVQQLAAEHLTPEYITIDIAHGHSNAVINMIQHIKKHLPESFVIAGNVGT
PEAVRELENAGADATKVGIGPGKVCITKIKTGFGTGGWQLAALRWCAKAA
SKPIIADGGIRTNGDVAKSIRFGATMVMIGSLFAGHEESPGETIEKLYKE
YFGSFVEHKGSLEDTLIEMEQDLQSSISYAGGTKLDSIRTVDYVVVKNSI
F
Ligand information
Ligand ID5GP
InChIInChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyRQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)COP(=O)(O)O
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H14 N5 O8 P
NameGUANOSINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL283807
DrugBankDB01972
ZINCZINC000002159505
PDB chain2a1y Chain A Residue 1344 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2a1y Crystal structure of GuaC-GMP complex from Bacillus anthracis at 2.26 A resolution.
Resolution2.27 Å
Binding residue
(original residue number in PDB)		A43 M45 G172 K173 C175 D207 M228 G230 S231 G256
Binding residue
(residue number reindexed from 1)		A43 M45 G172 K173 C175 D207 M228 G230 S231 G253
Annotation score4
Enzymatic activity
Enzyme Commision number 1.7.1.7: GMP reductase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003920 GMP reductase activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
Biological Process
GO:0006163 purine nucleotide metabolic process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
Cellular Component
GO:0005829 cytosol
GO:1902560 GMP reductase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2a1y, PDBe:2a1y, PDBj:2a1y
PDBsum2a1y
PubMed
UniProtQ81JJ9|GUAC_BACAN GMP reductase (Gene Name=guaC)

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