Structure of PDB 4qm1 Chain D Binding Site BS01

Receptor Information
>4qm1 Chain D (length=336) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAMWESKFVKEGLTFDDVLLVPAKSDVLPREVSVKTVLSESLQLNIPLIS
AGMDTVTEADMAIAMARQGGLGIIHKNMSIEQQAEQVDKVKRSGGLLVGA
AVGVTADAMTRIDALVKASVDAIVLDTAHGHSQGVIDKVKEVRAKYPSLN
IIAGNVATAEATKALIEAGANVVKVGIGPGSICTTRVVAGVGVPQLTAVY
DCATEARKHGIPVIADGGIKYSGDMVKALAAGAHVVMLGSMFAGVAESPG
ETEIYQGRQFKVYRGMGSVGAMELVPEGIEGRVPYKGPLADTVHQLVGGL
RAGMGYCGAQDLEFLRENAQFIRMSGAGLLESVQIT
Ligand information
Ligand ID39H
InChIInChI=1S/C23H21N3O3/c1-26-23(28)17-8-3-2-6-15(17)19(25-26)13-22(27)24-14-10-11-21-18(12-14)16-7-4-5-9-20(16)29-21/h2-3,6,8,10-12H,4-5,7,9,13H2,1H3,(H,24,27)
InChIKeyGMQDVIPGHXODOQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2c1ccccc1C(=NN2C)CC(=O)Nc5cc3c(oc4c3CCCC4)cc5
CACTVS 3.385CN1N=C(CC(=O)Nc2ccc3oc4CCCCc4c3c2)c5ccccc5C1=O
OpenEye OEToolkits 1.7.6CN1C(=O)c2ccccc2C(=N1)CC(=O)Nc3ccc4c(c3)c5c(o4)CCCC5
FormulaC23 H21 N3 O3
Name2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide;
D67
ChEMBLCHEMBL2315283
DrugBank
ZINCZINC000095593620
PDB chain4qm1 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qm1 Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase with an Internal Deletion of the CBS Domain from Bacillus anthracis str. Ames complexed with inhibitor D67
Resolution2.7964 Å
Binding residue
(original residue number in PDB)		A253 H254 M391 G392 E416
Binding residue
(residue number reindexed from 1)		A128 H129 M266 G267 E277
Annotation score1
Binding affinityBindingDB: Ki=12nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4qm1, PDBe:4qm1, PDBj:4qm1
PDBsum4qm1
PubMed
UniProtA0A6L8P2U9

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