Structure of PDB 4myx Chain F Binding Site BS01

Receptor Information
>4myx Chain F (length=350) Species: 198094 (Bacillus anthracis str. Ames) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAMWESKFVKEGLTFDDVLLVPAKSDVLPREVSVKTVLSESLQLNIPLI
SAGMDTVTEADMAIAMARQGGLGIIHKNMSIEQQAEQVDKVKRSGGLLVG
AAVGVTADAMTRIDALVKASVDAIVLDTAHGHSQGVIDKVKEVRAKYPSL
NIIAGNVATAEATKALIEAGANVVKVGIGPGSICTTRVVAGVGVPQLTAV
YDCATEARKHGIPVIADGGIKYSGDMVKALAAGAHVVMLGSMFAGVAESP
GETEIYQGRQFKVYRGMGSVGAMEKKLVPEGIEGRVPYKGPLADTVHQLV
GGLRAGMGYCGAQDLEFLRENAQFIRMSGAGLLESHPHHVQITKEAPNYS
Ligand information
Ligand ID2F0
InChIInChI=1S/C19H21ClN4O3/c1-11(24-27)12-5-4-6-13(9-12)19(2,3)23-18(26)22-14-7-8-16(20)15(10-14)17(21)25/h4-10,27H,1-3H3,(H2,21,25)(H2,22,23,26)/b24-11+
InChIKeyNRJRCKIOCQMNMC-BHGWPJFGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)C(N)=O
ACDLabs 12.01O=C(c1cc(ccc1Cl)NC(=O)NC(c2cccc(\C(=N\O)C)c2)(C)C)N
OpenEye OEToolkits 1.7.6CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)C(=O)N)Cl
OpenEye OEToolkits 1.7.6C/C(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)C(=O)N)Cl
CACTVS 3.385CC(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)C(N)=O
FormulaC19 H21 Cl N4 O3
Name2-chloro-5-{[(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)carbamoyl]amino}benzamide;
P32
ChEMBLCHEMBL2178617
DrugBank
ZINCZINC000095574658
PDB chain4myx Chain E Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4myx Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase, with a Internal Deletion of CBS Domain from Bacillus anthracis str. Ame complexed with P32
Resolution2.701 Å
Binding residue
(original residue number in PDB)		P27 G444 Y445
Binding residue
(residue number reindexed from 1)		P30 G308 Y309
Annotation score1
Binding affinityBindingDB: Ki=1.5nM
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:4myx, PDBe:4myx, PDBj:4myx
PDBsum4myx
PubMed
UniProtA0A6L8P2U9

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