Structure of PDB 6ioi Chain A Binding Site BS01

Receptor Information
>6ioi Chain A (length=366) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATVPLPAEGEIGLVHIGALTLENGTVLPDVTIAVQRWGELAPDRGNVVMV
LHALTGDSHVTGPAGDGHPTAGWWDGVAGPGAPIDTDHWCAIATNVLGGC
RGSTGPGSLAPDGKPWGSRFPQITIRDQVAADRAALAALGITEVAAVVGG
SMGGARALEWLVTHPDDVRAGLVLAVGARATADQIGTQSTQVAAIKADPD
WQGGDYHGTGRAPTEGMEIARRFAHLTYRGEEELDDRFANTPQDDEDPLT
GGRYAVQSYLEYQGGKLARRFDPGTYVVLSDALSSHDVGRGRGGVEAALR
SCPVPVVVGGITSDRLYPIRLQQELAELLPGCQGLDVVDSIYGHDGFLVE
TELVGKLIRRTLELAQ
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 chain6ioi Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ioi Crystal structure and biochemical characterization of O-acetylhomoserine acetyltransferase from Mycobacterium smegmatis ATCC 19420.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		T56 R222 Y229 Q244 S259 Y260 Y263 K267 D346 L349
Binding residue
(residue number reindexed from 1)		T55 R221 Y228 Q243 S258 Y259 Y262 K266 D345 L348
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6ioi, PDBe:6ioi, PDBj:6ioi
PDBsum6ioi
PubMed31378370
UniProtA0QSZ0|METXA_MYCS2 Homoserine O-acetyltransferase (Gene Name=metXA)

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