Structure of PDB 5kf8 Chain A Binding Site BS01

Receptor Information
>5kf8 Chain A (length=317) 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
GPIGIDKTYRKQGLGRLLLYESLQILKKREVKKMVIDWTEKDIINFYGRF
NFMPWKAYRKATKEVKD
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain5kf8 Chain A Residue 401 [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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PDB5kf8 Structural Studies on a Glucosamine/Glucosaminide N-Acetyltransferase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S80 I81 I82 V83 R88 H89 G91 G93 T94 C129 P131 S132 E134 F135
Binding residue
(residue number reindexed from 1)		S80 I81 I82 V83 R88 H89 G91 G93 T94 C129 P131 S132 E134 F135
Annotation score4
Binding affinityMOAD: Ki=3uM
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:5kf8, PDBe:5kf8, PDBj:5kf8
PDBsum5kf8
PubMed27348258
UniProtQ97ML2

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