Structure of PDB 4zqo Chain A Binding Site BS02

Receptor Information
>4zqo Chain A (length=354) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPVPTGGDDPHKVAMLGLTFDDVLLLPAASDVVPATADTSSQLTKKIRLK
VPLVSSAMDTVTESRMAIAMARAGGMGVLHRNLPVAEQAGQVEMVKRSGG
LLVGAAVGVGGDAWVRAMMLVDAGVDVLVVDTAHAHNRLVLDMVGKLKSE
VGDRVEVVGGNVATRSAAAALVDAGADAVKVGVGPGSICTTRVVAGVGAP
QITAILEAVAACRPAGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLAG
TAEAPGELIFVNGKQYKSYRGMGSLGAMRGKLVPEGIEGRVPFRGPLSSV
IHQLTGGLRAAMGYTGSPTIEVLQQAQFVRITPAGLKESHPHDVAMTVEA
PNYY
Ligand information
Ligand IDQ67
InChIInChI=1S/C21H16Cl2N4O2/c1-12(25-16-4-2-3-15(22)19(16)23)20(28)26-14-5-6-18-17(11-14)27-21(29-18)13-7-9-24-10-8-13/h2-12,25H,1H3,(H,26,28)/t12-/m0/s1
InChIKeyIMBVKBZWLRXRAW-LBPRGKRZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc3cc1c(oc(n1)c2ccncc2)cc3)C(C)Nc4cccc(c4Cl)Cl
CACTVS 3.385C[CH](Nc1cccc(Cl)c1Cl)C(=O)Nc2ccc3oc(nc3c2)c4ccncc4
CACTVS 3.385C[C@H](Nc1cccc(Cl)c1Cl)C(=O)Nc2ccc3oc(nc3c2)c4ccncc4
OpenEye OEToolkits 1.9.2CC(C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Nc4cccc(c4Cl)Cl
OpenEye OEToolkits 1.9.2C[C@@H](C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Nc4cccc(c4Cl)Cl
FormulaC21 H16 Cl2 N4 O2
NameN~2~-(2,3-dichlorophenyl)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-L-alaninamide
ChEMBLCHEMBL2348794
DrugBank
ZINCZINC000095602824
PDB chain4zqo Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zqo Mycobacterium tuberculosis IMPDH in Complexes with Substrates, Products and Antitubercular Compounds.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		A285 N289 M424 G425 L455 E458
Binding residue
(residue number reindexed from 1)		A133 N137 M272 G273 L282 E285
Annotation score1
Binding affinityMOAD: Ki=14nM
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:4zqo, PDBe:4zqo, PDBj:4zqo
PDBsum4zqo
PubMed26440283
UniProtP9WKI7|IMDH_MYCTU Inosine-5'-monophosphate dehydrogenase (Gene Name=guaB)

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