Structure of PDB 7ryt Chain F Binding Site BS01

Receptor Information
>7ryt Chain F (length=366) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTLPAEGEIGLIDVGSLQLESGAVIDDVCIAVQRWGKLSPARDNVVVVLH
ALTGDSHITGPAGPGHPTPGWWDGVAGPGAPIDTTRWCAVATNVLGGCRG
STGPSSLARDGKPWGSRFPLISIRDQVQADVAALAALGITEVAAVVGGSM
GGARALEWVVGYPDRVRAGLLLAVGARATADQIGTQTTQIAAIKADPDWQ
SGDYHETGRAPDAGLRLARRFAHLTYRGEIELDTRFANHNQGNEDPTAGG
RYAVQSYLEHQGDKLLSRFDAGSYVILTEALNSHDVGRGRGGVSAALRAC
PVPVVVGGITSDRLYPLRLQQELADLLPGCAGLRVVESVYGHDGFLVETE
AVGELIRQTLGLADRE
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 chain7ryt Chain F Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ryt Structural and Functional Characterization of Mycobacterium tuberculosis Homoserine Transacetylase.
Resolution2.67 Å
Binding residue
(original residue number in PDB)		Y234 R235 R243 S264 Y265 H268 Q269 K272 D351
Binding residue
(residue number reindexed from 1)		Y226 R227 R235 S256 Y257 H260 Q261 K264 D343
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.31: homoserine O-acetyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004414 homoserine O-acetyltransferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Biological Process
GO:0009058 biosynthetic process
GO:0009086 methionine biosynthetic process
GO:0009092 homoserine metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ryt, PDBe:7ryt, PDBj:7ryt
PDBsum7ryt
PubMed36753622
UniProtP9WJY9|METXA_MYCTU Homoserine O-acetyltransferase (Gene Name=metXA)

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