Structure of PDB 6chp Chain A Binding Site BS01

Receptor Information
>6chp Chain A (length=158) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QKRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEER
VALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQ
LAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVH
QALMAKLA
Ligand information
Ligand IDF0Y
InChIInChI=1S/C24H28N6O2/c1-16-6-7-21-22(26-16)29-23(28-21)27-20(8-11-25)19-5-3-4-18(15-19)14-17-9-12-30(13-10-17)24(31)32-2/h3-7,15,17,20H,8-10,12-14H2,1-2H3,(H2,26,27,28,29)/t20-/m1/s1
InChIKeyNAKOGAFXAQIHDB-HXUWFJFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)N1CCC(CC1)Cc2cccc(c2)[C@@H](CC#N)Nc3[nH]c4nc(C)ccc4n3
ACDLabs 12.01C(=O)(N1CCC(CC1)Cc4cc(C(Nc2nc3c(n2)ccc(n3)C)CC#N)ccc4)OC
OpenEye OEToolkits 2.0.6Cc1ccc2c(n1)[nH]c(n2)N[C@H](CC#N)c3cccc(c3)CC4CCN(CC4)C(=O)OC
OpenEye OEToolkits 2.0.6Cc1ccc2c(n1)[nH]c(n2)NC(CC#N)c3cccc(c3)CC4CCN(CC4)C(=O)OC
CACTVS 3.385COC(=O)N1CCC(CC1)Cc2cccc(c2)[CH](CC#N)Nc3[nH]c4nc(C)ccc4n3
FormulaC24 H28 N6 O2
Namemethyl 4-[(3-{(1R)-2-cyano-1-[(5-methyl-3H-imidazo[4,5-b]pyridin-2-yl)amino]ethyl}phenyl)methyl]piperidine-1-carboxylate
ChEMBLCHEMBL4062786
DrugBank
ZINC
PDB chain6chp Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6chp Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		A37 A38 S39 S71 D72 L73 M74 L86 R88 L102 N106
Binding residue
(residue number reindexed from 1)		A36 A37 S38 S70 D71 L72 M73 L85 R87 L101 N105
Annotation score1
Binding affinityMOAD: Kd=0.075nM
PDBbind-CN: -logKd/Ki=10.12,Kd=0.075nM
Enzymatic activity
Catalytic site (original residue number in PDB) H18 K42 R91 S129
Catalytic site (residue number reindexed from 1) H17 K41 R90 S128
Enzyme Commision number 2.7.7.3: pantetheine-phosphate adenylyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004595 pantetheine-phosphate adenylyltransferase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
GO:0042802 identical protein binding
Biological Process
GO:0009058 biosynthetic process
GO:0015937 coenzyme A biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6chp, PDBe:6chp, PDBj:6chp
PDBsum6chp
PubMed29551072
UniProtP0A6I6|COAD_ECOLI Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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