Structure of PDB 3jzi Chain B Binding Site BS01

Receptor Information
>3jzi Chain B (length=446) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RHMLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADET
VCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERS
GFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAI
AKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMV
YMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGI
TPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHP
VTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFL
PSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVA
IARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKL
Ligand information
Ligand IDJZL
InChIInChI=1S/C23H28ClN5O2/c24-17-8-5-4-6-14(17)12-27-23-28-19-11-16(22(26)31)10-18(25)21(19)29(23)13-15-7-2-1-3-9-20(15)30/h4-6,8,10-11,15,20,30H,1-3,7,9,12-13,25H2,(H2,26,31)(H,27,28)/t15-,20-/m0/s1
InChIKeyAQAQDMCJHAROPH-YWZLYKJASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(c(c1)CNc2nc3cc(cc(c3n2CC4CCCCCC4O)N)C(=O)N)Cl
OpenEye OEToolkits 1.7.0c1ccc(c(c1)CNc2nc3cc(cc(c3n2C[C@@H]4CCCCC[C@@H]4O)N)C(=O)N)Cl
ACDLabs 11.02Clc1ccccc1CNc3nc2cc(cc(c2n3CC4CCCCCC4O)N)C(=O)N
CACTVS 3.352NC(=O)c1cc(N)c2n(C[C@@H]3CCCCC[C@@H]3O)c(NCc4ccccc4Cl)nc2c1
CACTVS 3.352NC(=O)c1cc(N)c2n(C[CH]3CCCCC[CH]3O)c(NCc4ccccc4Cl)nc2c1
FormulaC23 H28 Cl N5 O2
Name7-amino-2-[(2-chlorobenzyl)amino]-1-{[(1S,2S)-2-hydroxycycloheptyl]methyl}-1H-benzimidazole-5-carboxamide
ChEMBL
DrugBank
ZINCZINC000051047944
PDB chain3jzi Chain B Residue 466 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3jzi Discovery and optimization of antibacterial AccC inhibitors.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		K116 K159 A160 G164 G165 R167 M169 Y199 E201 K202 Y203 H209 H236 L278 I287 E288
Binding residue
(residue number reindexed from 1)		K118 K161 A162 G166 G167 R169 M171 Y201 E203 K204 Y205 H211 H238 L280 I289 E290
Annotation score1
Binding affinityMOAD: ic50=5uM
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) K118 K161 D198 H211 R237 T276 E278 E290 N292 R294 E298 R340
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
View graph for
Cellular Component
External links
PDB RCSB:3jzi, PDBe:3jzi, PDBj:3jzi
PDBsum3jzi
PubMed19875284
UniProtP24182|ACCC_ECOLI Biotin carboxylase (Gene Name=accC)

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