Structure of PDB 4eec Chain A Binding Site BS02

Receptor Information
>4eec Chain A (length=253) Species: 55952 (Streptomyces toyocaensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMCWIASYPKAGGHWLRCMLTSYVTGEPVETWPGIQAGVPHLEGLLRDG
EAPSADPDEQVLLATHFTADRPVLRFYRESTAKVVCLIRNPRDAMLSLMR
MKGIPPEDVEACRKIAETFIADEGFSSVRIWAGEGSWPENIRSWTDSVHE
SFPNAAVLAVRYEDLRKDPEGELWKVVDFLELGGRDGVADAVANCTLERM
REMEERSKLLGLETTLPFVKSLKFMGDDIEKAYADLLHGETDFAHYARLY
GYA
Ligand information
Ligand IDA3P
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyWHTCPDAXWFLDIH-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC10 H15 N5 O10 P2
NameADENOSINE-3'-5'-DIPHOSPHATE
ChEMBLCHEMBL574817
DrugBankDB01812
ZINCZINC000004228234
PDB chain4eec Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4eec Structural basis of sulfonation of the glycopeptide antibiotic scaffold by the sulfotransferase StaL
Resolution2.7 Å
Binding residue
(original residue number in PDB)		K12 G14 G15 H16 W17 R90 S98 R101 Y163 L198
Binding residue
(residue number reindexed from 1)		K11 G13 G14 H15 W16 R89 S97 R100 Y162 L197
Annotation score5
Enzymatic activity
Enzyme Commision number 2.8.2.36: desulfo-A47934 sulfotransferase.
Gene Ontology
Molecular Function
GO:0008146 sulfotransferase activity
GO:0016740 transferase activity
Biological Process
GO:0017000 antibiotic biosynthetic process
GO:0051923 sulfation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4eec, PDBe:4eec, PDBj:4eec
PDBsum4eec
PubMed
UniProtQ8KLM3|STAL_STRTO Desulfo-A47934 sulfotransferase (Gene Name=staL)

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