Structure of PDB 2ii5 Chain E Binding Site BS01

Receptor Information

>2ii5 Chain E (length=234) Species: 9913 (Bos taurus)

GKDRTEPVKGFHKAMVKTMSAALKIPHFGYCDEVDLTELVKLREELKPIA
FARGIKLSFMPFFLKAASLGLLQFPILNASVDENCQNITYKASHNIGIAM
DTEQGLIVPNVKNVQIRSIFEIATELNRLQKLGSAGQLSTNDLIGGTFTL
SNIGSIGGTYAKPVILPPEVAIGALGTIKALPRFNEKGEVCKAQIMNVSW
SADHRIIDGATVSRFSNLWKSYLENPAFMLLDLK

Ligand information

• Ligand ID: CO6
• InChI: InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1
• InChIKey: AEWHYWSPVRZHCT-NDZSKPAWSA-N
• SMILES:
  CACTVS 3.341: CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
  CACTVS 3.341: CC(C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
  ACDLabs 10.04: O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C(C)C
  OpenEye OEToolkits 1.5.0: CC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
  OpenEye OEToolkits 1.5.0: CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
• Formula: C25 H42 N7 O17 P3 S
• Name: ISOBUTYRYL-COENZYME A;
  IB-CO6
• PDB chain: 2ii5 Chain E Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2ii5 A synchronized substrate-gating mechanism revealed by cubic-core structure of the bovine branched-chain alpha-ketoacid dehydrogenase complex.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): R230 S245 N339 S342 I365
• Binding residue (residue number reindexed from 1): R43 S58 N152 S155 I178
• Annotation score: 4

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

External links

• PDB: RCSB:2ii5, PDBe:2ii5, PDBj:2ii5
• PDBsum: 2ii5
• PubMed: 17124494
• UniProt: P11181|ODB2_BOVIN Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, mitochondrial (Gene Name=DBT)