Structure of PDB 2ii3 Chain A Binding Site BS01

Receptor Information
>2ii3 Chain A (length=234) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKDRTEPVKGFHKAMVKTMSAALKIPHFGYCDEVDLTELVKLREELKPIA
FARGIKLSFMPFFLKAASLGLLQFPILNASVDENCQNITYKASHNIGIAM
DTEQGLIVPNVKNVQIRSIFEIATELNRLQKLGSAGQLSTNDLIGGTFTL
SNIGSIGGTYAKPVILPPEVAIGALGTIKALPRFNEKGEVCKAQIMNVSW
SADHRIIDGATVSRFSNLWKSYLENPAFMLLDLK
Ligand information
Ligand IDCAO
InChIInChI=1S/C21H36N7O17P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-49-40)8-42-48(38,39)45-47(36,37)41-7-11-15(44-46(33,34)35)14(30)20(43-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,40H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyHWMGJMKHOJKGLQ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NCCSO)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSO
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSO)O
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSO)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSO
FormulaC21 H36 N7 O17 P3 S
NameOXIDIZED COENZYME A
ChEMBL
DrugBankDB01846
ZINCZINC000098208732
PDB chain2ii3 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2ii3 A synchronized substrate-gating mechanism revealed by cubic-core structure of the bovine branched-chain alpha-ketoacid dehydrogenase complex.
Resolution2.17 Å
Binding residue
(original residue number in PDB)		R230 S245 F246 M247 M287 D288 S338 N339 G341 S342 G363 T364 I365
Binding residue
(residue number reindexed from 1)		R43 S58 F59 M60 M100 D101 S151 N152 G154 S155 G176 T177 I178
Annotation score3
Binding affinityMOAD: Kd=3uM
Enzymatic activity
Catalytic site (original residue number in PDB) S338 H391
Catalytic site (residue number reindexed from 1) S151 H204
Enzyme Commision number 2.3.1.168: dihydrolipoyllysine-residue (2-methylpropanoyl)transferase.
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:2ii3, PDBe:2ii3, PDBj:2ii3
PDBsum2ii3
PubMed17124494
UniProtP11181|ODB2_BOVIN Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, mitochondrial (Gene Name=DBT)

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