Structure of PDB 6sll Chain B Binding Site BS01

Receptor Information
>6sll Chain B (length=166) Species: 481743 (Paenibacillus sp. Y412MC10) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTEVVYRRPEARDGTRVWELIRDTGSLDLNSPYCYMLLGDYFNDTCMIAE
HEGDIVGFISAFRSPRNPETLFVWQVAVASSHRRQGIAKAMLTGLMNQKA
CHGVRFIETTVSPSNMASRRLFLGYAEEKSIPSTVTVGYGAEMFPDGTTH
EDEPLFVIGPFFNDIG
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 chain6sll Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6sll The architecture of the diaminobutyrate acetyltransferase active site provides mechanistic insight into the biosynthesis of the chemical chaperone ectoine.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		S31 V83 R88 R89 G91 A93 K94 S119 A122 S123 R125
Binding residue
(residue number reindexed from 1)		S26 V78 R83 R84 G86 A88 K89 S114 A117 S118 R120
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.178: diaminobutyrate acetyltransferase.
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0033816 diaminobutyrate acetyltransferase activity
Biological Process
GO:0019491 ectoine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6sll, PDBe:6sll, PDBj:6sll
PDBsum6sll
PubMed31969391
UniProtD3EKC1

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