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Structure of PDB 3ojf Chain C Binding Site BS01

Receptor Information >3ojf Chain C (length=256) Species: 226900 (Bacillus cereus ATCC 14579) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] ELLQGKTFVVMGVANQRSIAWGIARSLHNAGAKLIFTYAGERLERNVREL ADTLEGQESLVLPCDVTNDEELTACFETIKQEVGTIHGVAHCIAFANRDD LKGEFVDTSRDGFLLAQNISAFSLTAVAREAKKVMTEGGNILTLTYLGGE RVVKNYNVMGVAKASLEASVKYLANDLGQHGIRVNAISAGPIRTLSAKGV GDFNSILREIEERAPLRRTTTQEEVGDTAVFLFSDLARGVTGENIHVDSG YHILGL

Ligand information Ligand ID IMJ InChI InChI=1S/C23H24N4O2/c1-15-19(18-6-4-5-7-20(18)27(15)3)14-26(2)22(29)11-8-16-12-17-9-10-21(28)25-23(17)24-13-16/h4-8,11-13H,9-10,14H2,1-3H3,(H,24,25,28)/b11-8+ InChIKey PVNPCRMKZHRPEV-DHZHZOJOSA-N SMILES Software SMILES CACTVS 3.370 CN(Cc1c(C)n(C)c2ccccc12)C(=O)C=Cc3cnc4NC(=O)CCc4c3 ACDLabs 12.01 O=C2Nc1ncc(cc1CC2)\C=C\C(=O)N(C)Cc4c3ccccc3n(c4C)C CACTVS 3.370 CN(Cc1c(C)n(C)c2ccccc12)C(=O)\C=C\c3cnc4NC(=O)CCc4c3 OpenEye OEToolkits 1.7.0 Cc1c(c2ccccc2n1C)CN(C)C(=O)/C=C/c3cc4c(nc3)NC(=O)CC4 OpenEye OEToolkits 1.7.0 Cc1c(c2ccccc2n1C)CN(C)C(=O)C=Cc3cc4c(nc3)NC(=O)CC4 Formula C23 H24 N4 O2 Name (2E)-N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-methyl-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-enamide ChEMBL CHEMBL297636 DrugBank ZINC ZINC000000596507 PDB chain 3ojf Chain C Residue 804 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 3ojf Dimeric and tetrameric forms of enoyl-acyl carrier protein reductase from Bacillus cereus Resolution 2.2 Å Binding residue (original residue number in PDB) F96 A97 Y147 N156 Y157 S197 Binding residue (residue number reindexed from 1) F95 A96 Y146 N155 Y156 S196 Annotation score 1 Binding affinity MOAD: ic50=0.06uM

Enzymatic activity Catalytic site (original residue number in PDB) S19 Y147 Y157 M160 K164 K199 Catalytic site (residue number reindexed from 1) S18 Y146 Y156 M159 K163 K198 Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).

Gene Ontology Molecular Function GO:0000166 nucleotide binding GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity GO:0016491 oxidoreductase activity GO:0036094 small molecule binding GO:0042802 identical protein binding GO:0070401 NADP+ binding GO:0141148 enoyl-[acyl-carrier-protein] reductase (NADPH) activity

	Biological Process
GO:0006633	fatty acid biosynthetic process
GO:0030497	fatty acid elongation

	Cellular Component
GO:1902494	catalytic complex

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