Structure of PDB 2ii3 Chain B Binding Site BS01

Receptor Information
>2ii3 Chain B (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)		H391 G396
Binding residue
(residue number reindexed from 1)		H204 G209
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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