Structure of PDB 4qne Chain A Binding Site BS01

Receptor Information
>4qne Chain A (length=342) Species: 243277 (Vibrio cholerae O1 biovar El Tor str. N16961) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIAKEALTFDDVLLVPAHSTVLPNTADLRTRLTKNIALNIPMVSASMDTV
TEARLAIALAQEGGIGFIHKNMSIEQQAAQVHQVKISGGLRVGAAVGAAP
GNEERVKALVEAGVDVLLIDSSHGHSEGVLQRIRETRAAYPHLEIIGGNV
ATAEGARALIEAGVSAVKVGIGPGSICTTRIVTGVGVPQITAIADAAGVA
NEYGIPVIADGGIRFSGDISKAIAAGASCVMVGSMFAGTEEAPGEVILYQ
GRSYKAYRGMGSLGAMSLVPEGIEGRIAYKGHLKEIIHQQMGGLRSCMGL
TGSATVEDLRTKAQFVRISGAGMKESHVHDVQITKEAPNYRL
Ligand information
Ligand IDIMP
InChIInChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyGRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC2=O
ACDLabs 10.04O=C1c2ncn(c2N=CN1)C3OC(C(O)C3O)COP(=O)(O)O
OpenEye OEToolkits 1.7.5c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CNC2=O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
FormulaC10 H13 N4 O8 P
NameINOSINIC ACID
ChEMBLCHEMBL1207374
DrugBankDB04566
ZINCZINC000004228242
PDB chain4qne Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qne Inosine 5'-monophosphate dehydrogenase from Vibrio cholerae, deletion mutant, in complex with NAD and IMP
Resolution2.32 Å
Binding residue
(original residue number in PDB)		M51 G304 S305 I306 C307 D340 G342 G363 S364 Y387 G389 M390 G391 E417
Binding residue
(residue number reindexed from 1)		M47 G174 S175 I176 C177 D210 G212 G233 S234 Y257 G259 M260 G261 E271
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.205: IMP dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003938 IMP dehydrogenase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0006164 purine nucleotide biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4qne, PDBe:4qne, PDBj:4qne
PDBsum4qne
PubMed
UniProtQ9KTW3

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