Structure of PDB 6e1j Chain B Binding Site BS01

Receptor Information
>6e1j Chain B (length=408) Species: 3707 (Brassica juncea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERWPEYIPNKLPDKNYVRVFDTTLRDGEQSPGAALTPPQKIEIARQLAKL
RVDIMEVGFPVSSEEEFETIQTIAKTVGNEVDEETGYIPVICVIARSKER
DIKAAWESVKYAKRPRIVIFTSTSDIHLKYKLKMTREEVVDMVASSIRFA
KSLGFEDIEFGCEDGGRSDKDYICTVFEEAIKAGATTLACPDTVGINMPH
EYGKLVRYIKANTPGIDDVIFSAHCHNDLGVATANTIAGICAGARQVEVT
INGIGERSGNAPLEEVVMALKCRGAFVMGGVYTRIDTRQIMATSKMVQEY
TGLYVQPHKPIVGANCFVHESGIHQDGILKNRSTYEIISPEDVGVVKSQN
SGIVLGKLSGRHAVKGRLKELGYEISDEKLNEVFSRFRDLTKQKKRVTDD
DLKALVTC
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,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
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
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)NCCS)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)NCCS
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)NCCS)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)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain6e1j Chain A Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6e1j Molecular Basis of the Evolution of Methylthioalkylmalate Synthase and the Diversity of Methionine-Derived Glucosinolates.
Resolution2.096 Å
Binding residue
(original residue number in PDB)		Q93 F123 S126 R160 F184 K195
Binding residue
(residue number reindexed from 1)		Q29 F59 S62 R96 F120 K131
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003852 2-isopropylmalate synthase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
GO:0046912 acyltransferase activity, acyl groups converted into alkyl on transfer
Biological Process
GO:0009098 L-leucine biosynthetic process
GO:0019752 carboxylic acid metabolic process
GO:0043436 oxoacid metabolic process
Cellular Component
GO:0009507 chloroplast

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6e1j, PDBe:6e1j, PDBj:6e1j
PDBsum6e1j
PubMed31023839
UniProtC5J4P1

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