Structure of PDB 1sst Chain C Binding Site BS01

Receptor Information
>1sst Chain C (length=236) Species: 727 (Haemophilus influenzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTLDVWQHIRQEAKELAENEPMLASFFHSTILKHQNLGGALSYLLANKLA
NPIMPAISLREIIEEAYQSNPSIIDCAACDIQAVRHRDPAVELWSTPLLY
LKGFHAIQSYRITHYLWNQNRKSLALYLQNQISVAFDVDIHPAAKIGHGI
MFDHATGIVVGETSVIENDVSILQGVTLGGTGDRHPKVREGVMIGAGAKI
LGNIEVGKYAKIGANSVVLNPVPEYATAAGVPARIV
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 chain1sst Chain B Residue 400 [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]
PDB1sst Structure of Serine Acetyltransferase in Complexes with CoA and its Cysteine Feedback Inhibitor
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G180 T181 L205 V221 V235 P236
Binding residue
(residue number reindexed from 1)		G180 T181 L201 V217 V231 P232
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.30: serine O-acetyltransferase.
Gene Ontology
Molecular Function
GO:0009001 serine O-acetyltransferase activity
GO:0016740 transferase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0006535 cysteine biosynthetic process from serine
GO:0019344 cysteine biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1sst, PDBe:1sst, PDBj:1sst
PDBsum1sst
PubMed15147185
UniProtP43886|CYSE_HAEIN Serine acetyltransferase (Gene Name=cysE)

[Back to BioLiP]