Structure of PDB 4l9z Chain B Binding Site BS01

Receptor Information
>4l9z Chain B (length=314) Species: 272943 (Cereibacter sphaeroides 2.4.1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFRLQPAPPARPNRCQLFGPGSRPALFEKMAASAADVINLDLEDSVAPDD
KAQARANIIEAINGLDWGRKYLSVRINGLDTPFWYRDVVDLLEQAGDRLD
QIMIPKVGCAADVYAVDALVTAIERAKGRTKPLSFEVIIESAAGIAHVEE
IAASSPRLQAMSLGAADFAASMGMQTTGIGGTQENYYMLHDGQKHWSDPW
HWAQAAIVAACRTHGILPVDGPFGDFSDDEGFRAQARRSATLGMVGKWAI
HPKQVALANEVFTPSETAVTEAREILAAMDAAKARGEGATVYKGRLVDIA
SIKQAEVIVRQAEM
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 chain4l9z Chain B Residue 401 [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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PDB4l9z The crystal structures of the tri-functional Chloroflexus aurantiacus and bi-functional Rhodobacter sphaeroides malyl-CoA lyases and comparison with CitE-like superfamily enzymes and malate synthases.
Resolution2.011 Å
Binding residue
(original residue number in PDB)		F19 G20 R24 L27 K30 M31 S46 R76 I251 H252 P253
Binding residue
(residue number reindexed from 1)		F18 G19 R23 L26 K29 M30 S45 R75 I250 H251 P252
Annotation score3
Enzymatic activity
Enzyme Commision number 4.1.3.24: malyl-CoA lyase.
4.1.3.25: (S)-citramalyl-CoA lyase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0043959 L-erythro-3-methylmalyl-CoA lyase activity
GO:0046872 metal ion binding
GO:0047777 (S)-citramalyl-CoA lyase activity
GO:0050083 malyl-CoA lyase activity
Biological Process
GO:0006107 oxaloacetate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4l9z, PDBe:4l9z, PDBj:4l9z
PDBsum4l9z
PubMed24206647
UniProtQ3J5L6|MCAL_CERS4 L-malyl-CoA/beta-methylmalyl-CoA lyase (Gene Name=mcl1)

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