Structure of PDB 4ix2 Chain D Binding Site BS01

Receptor Information
>4ix2 Chain D (length=333) 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]
MLRIAKEALTFDDVLLVPAHSTVLPNTADLRTRLTKNIALNIPMVSASMD
TVTEARLAIALAQEGGIGFIHKNMSIEQQAAQVHQVKISGGLRVGAAVGA
APGNEERVKALVEAGVDVLLIDSSHGHSEGVLQRIRETRAAYPHLEIIGG
NVATAEGARALIEAGVSAVKVGIGPGSICTTRIVTGVGVPQITAIADAAG
VANEYGIPVIADGGIRFSGDISKAIAAGASCVMVGSMFAGTEEAPGEVIL
YQGRSYKAYRGMPEGIEGRIAYKGHLKEIIHQQMGGLRSCMGLTGSATVE
DLRTKAQFVRISGAGMKESHVHDVQITKEAPNY
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 chain4ix2 Chain D Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ix2 Inosine 5'-monophosphate dehydrogenase from Vibrio cholerae, deletion mutant, complexed with IMP.
Resolution2.146 Å
Binding residue
(original residue number in PDB)		M51 G304 S305 I306 C307 D340 G341 V362 G363 S364 Y387 G389 M390 E417
Binding residue
(residue number reindexed from 1)		M49 G176 S177 I178 C179 D212 G213 V234 G235 S236 Y259 G261 M262 E264
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
View graph for
Biological Process
External links
PDB RCSB:4ix2, PDBe:4ix2, PDBj:4ix2
PDBsum4ix2
PubMed
UniProtQ9KTW3

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