Structure of PDB 1mzj Chain B Binding Site BS01

Receptor Information
>1mzj Chain B (length=334) Species: 140437 (Streptomyces sp. R1128) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGLRVPERRFSRVLGVGSYRPRREVSNKEVCTWIDSTEEWIETRTGIRSR
RIAEPDETIQVMGVAASRRALEHAGVDPAEIDLVVVSTMTNFVHTPPLSV
AIAHELGADNAGGFDLSAACAGFCHALSIAADAVESGGSRHVLVVATERM
TDVIDLADRSLSFLFGDGAGAAVVGPSDVPGIGPVVRGIDGTGLGSLHMS
SSWDQYVEDPSVGRPALVMDGKRVFRWAVADVVPAAREALEVAGLTVGDL
VAFVPHQANLRIIDVLVDRLGVPEHVVVSRDAEDTGNTSSASVALALDRL
VRSGAVPGGGPALMIGFGAGLSYAGQALLLPDPP
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 chain1mzj Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1mzj Crystal structure of the priming beta-ketosynthase from the R1128 polyketide biosynthetic pathway
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S37 W41 R45 R160 F166 M220 G222 A259 N260 N288
Binding residue
(residue number reindexed from 1)		S36 W40 R44 R159 F165 M219 G221 A258 N259 N287
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.180: beta-ketoacyl-[acyl-carrier-protein] synthase III.
2.3.1.300: branched-chain beta-ketoacyl-[acyl-carrier-protein] synthase.
Gene Ontology
Molecular Function
GO:0004315 3-oxoacyl-[acyl-carrier-protein] synthase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0033818 beta-ketoacyl-acyl-carrier-protein synthase III activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0044550 secondary metabolite biosynthetic process
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1mzj, PDBe:1mzj, PDBj:1mzj
PDBsum1mzj
PubMed12429097
UniProtQ9F6D4|FABH_STRLI Beta-ketoacyl-[acyl-carrier-protein] synthase III (Gene Name=fabH)

[Back to BioLiP]