Structure of PDB 5klq Chain A Binding Site BS02

Receptor Information
>5klq Chain A (length=324) Species: 321 (Pseudomonas syringae pv. syringae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERTQSMRLQQKINDLKPYVRHARGPIKAYGQAALDRASGAATSVSFAELD
ATHLDAMVYIENQRNPGLNLKHFRDHYYLIQALQSDGPSAFRAIFPQTCP
ETGQTLKHHVMADVRLHQAPTIIITEPAVIVGARYQQLQRHNLTLEDLSE
SGVPLSQVAIIETQAQKTSDDCVMYSLNYAIKAHKNAAQFDDIHHGLQHG
TLSTESESRARTTLGALEASSSYSVMHEGAHAAFGADVLPVDFYKHGASL
TQAYYLMKRPDGRMAGRVNSEGHSEAENLVQRNQAFRVKRRELLDDETPS
NTQFSASIDGFRLQEIKRVLAAAQ
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 chain5klq Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5klq Structure of a pathogen effector reveals the enzymatic mechanism of a novel acetyltransferase family.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		K211 T212 S213 S293 L294 T295 R331 R334 Q347 F348
Binding residue
(residue number reindexed from 1)		K167 T168 S169 S249 L250 T251 R287 R290 Q303 F304
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.-
Gene Ontology
Molecular Function
GO:0000822 inositol hexakisphosphate binding
GO:0005515 protein binding
GO:0016413 O-acetyltransferase activity
GO:0016746 acyltransferase activity
GO:0090729 toxin activity
Biological Process
GO:0035821 modulation of process of another organism
Cellular Component
GO:0005576 extracellular region
GO:0016020 membrane
GO:0020002 host cell plasma membrane
GO:0030430 host cell cytoplasm
GO:0042025 host cell nucleus
GO:0044163 host cytoskeleton

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5klq, PDBe:5klq, PDBj:5klq
PDBsum5klq
PubMed27525589
UniProtQ6VE93|HOZ1A_PSESY Serine/threonine-protein acetyltransferase HopZ1a (Gene Name=hopZ1a)

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