Structure of PDB 4fxs Chain A Binding Site BS01

Receptor Information
>4fxs Chain A (length=467) 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
TVTEARLAIALAQEGGIGFIHKNMSIEQQAAQVHQVKIFEAVTHPVTVRP
EQTIADVMELTHYHGFAGFPVVTENNELVGIITGRDVRFVTDLTKSVAAV
MTPKERLATVKEGEVQEKMHVEKILVVNDEFQLKGMITAKESKPNACKDE
QGRLRVGAAVGAAPGNEERVKALVEAGVDVLLIDSSHGHSEGVLQRIRET
RAAYPHLEIIGGNVATAEGARALIEAGVSAVKVGIGPGSICTTRIVTGVG
VPQITAIADAAGVANEYGIPVIADGGIRFSGDISKAIAAGASCVMVGSMF
AGTEEAPGEVILYQGRSYKAYRGMGSLGAMSKGSSDRYFQTADKLVPEGI
EGRIAYKGHLKEIIHQQMGGLRSCMGLTGSATVEDLRTKAQFVRISGAGM
KESHVHDVQITKEAPNY
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 chain4fxs Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4fxs Inosine 5'-monophosphate dehydrogenase from Vibrio cholerae complexed with IMP and mycophenolic acid.
Resolution2.24 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)		M49 G288 S289 I290 C291 D324 G326 G347 S348 Y371 G373 M374 G375 E398
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.205: IMP dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0003938 IMP dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006177 GMP biosynthetic process
GO:0006183 GTP biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4fxs, PDBe:4fxs, PDBj:4fxs
PDBsum4fxs
PubMed
UniProtQ9KTW3

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