Structure of PDB 1sst Chain C Binding Site BS02

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 C Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1sst Structure of Serine Acetyltransferase in Complexes with CoA and its Cysteine Feedback Inhibitor
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H154 L173 G199 A200 G217 A218 T231 A233 V240
Binding residue
(residue number reindexed from 1)		H154 L173 G195 A196 G213 A214 T227 A229 V236
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

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

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