Structure of PDB 2w6q Chain B Binding Site BS01

Receptor Information
>2w6q Chain B (length=445) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVC
IGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGF
IFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAK
RIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYM
EKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITP
ELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVT
EMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPS
PGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIA
RMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLG
Ligand information
Ligand IDOA5
InChIInChI=1S/C11H13N5O2/c12-9-14-10(13)16-11(15-9)18-7-6-17-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,12,13,14,15,16)
InChIKeyLRQXUZUFSOQMGU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1ccc(cc1)OCCOc2nc(nc(n2)N)N
CACTVS 3.352Nc1nc(N)nc(OCCOc2ccccc2)n1
ACDLabs 10.04O(c1nc(nc(n1)N)N)CCOc2ccccc2
FormulaC11 H13 N5 O2
Name6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine
ChEMBL
DrugBankDB08318
ZINCZINC000053683076
PDB chain2w6q Chain B Residue 1446 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2w6q Discovery of Antibacterial Biotin Carboxylase Inhibitors by Virtual Screening and Fragment-Based Approaches.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		I157 K159 M169 E201 K202 Y203 L204 H236 L278
Binding residue
(residue number reindexed from 1)		I157 K159 M169 E201 K202 Y203 L204 H236 L278
Annotation score1
Binding affinityMOAD: ic50=25.4uM
BindingDB: IC50=25400nM
Enzymatic activity
Catalytic site (original residue number in PDB) K116 K159 D196 H209 R235 T274 E276 E288 N290 R292 E296 R338
Catalytic site (residue number reindexed from 1) K116 K159 D196 H209 R235 T274 E276 E288 N290 R292 E296 R338
Enzyme Commision number 6.3.4.14: biotin carboxylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003989 acetyl-CoA carboxylase activity
GO:0004075 biotin carboxylase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0045717 negative regulation of fatty acid biosynthetic process
GO:2001295 malonyl-CoA biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0009317 acetyl-CoA carboxylase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2w6q, PDBe:2w6q, PDBj:2w6q
PDBsum2w6q
PubMed19413326
UniProtP24182|ACCC_ECOLI Biotin carboxylase (Gene Name=accC)

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