Structure of PDB 5kga Chain A Binding Site BS03

Receptor Information
>5kga Chain A (length=316) Species: 272562 (Clostridium acetobutylicum ATCC 824) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEIKETYDFSSIVDLWNKNIGTVYPMNLELFKQNYINDRQRKKIMGAFNG
EILIGFVIYKQWTYKSGSLKPNHKIGYINSIIVDINFRHQGIGTKLLDAA
EEELINSGVKILRCGSDTYHFFPGIPLECLPSEEFFLVRGYKMQDYFYDL
IGDVSKVDFKKPSIKDGFKVNVMKPEDRKGLFEFLEKSFSGRWLEEFIEF
FQVGMKERDIVLIKYKTSVIGFSHIYDNKSSFIGPPIYWKALLGHNYGGL
GPIGIDKTYRKQGLGRLLLYESLQILKKREVKKMVINWTEKDIINFYGRF
NFMPWKAYRKATKEVK
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 chain5kga Chain A Residue 404 [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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PDB5kga Structural Studies on a Glucosamine/Glucosaminide N-Acetyltransferase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G254 R260 K261 G263 G265 R266
Binding residue
(residue number reindexed from 1)		G254 R260 K261 G263 G265 R266
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

View graph for
Molecular Function
External links
PDB RCSB:5kga, PDBe:5kga, PDBj:5kga
PDBsum5kga
PubMed27348258
UniProtQ97ML2

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