Structure of PDB 3usb Chain A Binding Site BS01

Receptor Information
>3usb Chain A (length=442) Species: 198094 (Bacillus anthracis str. Ames) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYFQSNAMWESKFVKEGLTFDDVLLVPAKSDVLPREVSVKTVLSESLQLN
IPLISAGMDTVTEADMAIAMARQGGLGIIHKNMSIEQQAEQVDKVKRSES
GVISDPFFLTPEHQVYDAEHLMGKYRISGVPVVNNLDERKLVGIITNRDM
RFIQDYSIKISDVMTKEQLITAPVGTTLSEAEKILQKYKIEKLPLVDNNG
VLQGLITIKDIEKVIEFPNSAKDKQGRLLVGAAVGVTADAMTRIDALVKA
SVDAIVLDTAHGHSQGVIDKVKEVRAKYPSLNIIAGNVATAEATKALIEA
GANVVKVGIGPGSICTTRVVAGVGVPQLTAVYDCATEARKHGIPVIADGG
IKYSGDMVKALAAGAHVVMLGSMFAGVAESPGETEIYQGRQFKVVPYKGP
LADTVHQLVGGLRAGMGYCGAQDLEFLRENAQFIRMSGAGLL
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 chain3usb Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3usb Bacillus anthracis inosine 5'-monophosphate dehydrogenase in action: the first bacterial series of structures of phosphate ion-, substrate-, and product-bound complexes.
Resolution2.38 Å
Binding residue
(original residue number in PDB)		M51 G305 S306 C308 D341 S365
Binding residue
(residue number reindexed from 1)		M58 G312 S313 C315 D348 S372
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:3usb, PDBe:3usb, PDBj:3usb
PDBsum3usb
PubMed22788966
UniProtA0A6L8P2U9

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