Structure of PDB 3zj0 Chain A Binding Site BS01

Receptor Information
>3zj0 Chain A (length=202) Species: 252302 (Oceanicola granulosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEVVIRRATAADHGDLCRVCLLTGDSGRDASSREDDPTLLGMIYAVPYQV
GAPDFAFVLEDAEGVCGYLLGAPDTLSFQHFLEKEWLPPLRAGLTDPGPD
PAAWQGSDWARDAIHRPPALPPIDLAAYPAHGHIDLLPRAQGRGVGSRAM
DHLEAALAAAGAPGMHLQVSPENPRALGFYEHRGFRELCRSEDEVVVGRR
LL
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 chain3zj0 Chain A Residue 1205 [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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PDB3zj0 Structure of a Bacterial Putative Acetyltransferase Defines the Fold of the Human O-Glcnacase C-Terminal Domain.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H135 I136 D137 L138 Q143 G144 R145 G146 G148 S149 L169 Q170 R177 G180 F181 Y182 H184
Binding residue
(residue number reindexed from 1)		H133 I134 D135 L136 Q141 G142 R143 G144 G146 S147 L167 Q168 R175 G178 F179 Y180 H182
Annotation score4
Enzymatic activity
Enzyme Commision number 2.3.-.-
Gene Ontology
Molecular Function
GO:0015929 hexosaminidase activity
GO:0016740 transferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Biological Process
GO:1901135 carbohydrate derivative metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3zj0, PDBe:3zj0, PDBj:3zj0
PDBsum3zj0
PubMed24088714
UniProtQ2CEE2|AT_OCEGH Putative acetyltransferase OgpAT (Gene Name=OG2516_04134)

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