Structure of PDB 1jee Chain B Binding Site BS03

Receptor Information
>1jee Chain B (length=510) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAPHGGILQDLIARDALKKNELLSEAQSSDILVWNLTPRQLCDIELILNG
GFSPLTGFLNENDYSSVVTDSRLADGTLWTIPITLDVDEAFANQIKPDTR
IALFQDDEIPIAILTVQDVYKPNKTIEAEKVFRGDPEHPAISYLFNVAGD
YYVGGSLEAIQLPQHYDYPGLRKTPAQLRLEFQSRQWDRVVAFQTRNPMH
RAHRELTVRAAREANAKVLIHPVVGLTKPGDIDHHTRVRVYQEIIKRYPN
GIAFLSLLPLAMRMSGDREAVWHAIIRKNYGASHFIVGRDHAGPGKNSKG
VDFYGPYDAQELVESYKHELDIEVVPFRMVTYLPDEDRYAPIDQIDTTKT
RTLNISGTELRRRLRVGGEIPEWFSYPEVVKILRESNPPRPKQGFSIVLG
NSLTVSREQLSIALLSTFLQFGGGRYYKIFEHNNKTELLSLIQDFIGSGS
GLIIPNQWEDDKDSVVGKQNVYLLDTSSSADIQLESADEPISHIVQKVVL
FLEDNGFFVF
Ligand information
Ligand IDADX
InChIInChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyIRLPACMLTUPBCL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OS(=O)(=O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[S](O)(=O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[S](O)(=O)=O)[C@@H](O)[C@H]3O
ACDLabs 10.04O=S(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H14 N5 O10 P S
NameADENOSINE-5'-PHOSPHOSULFATE
ChEMBLCHEMBL572546
DrugBankDB03708
ZINCZINC000004228246
PDB chain1jee Chain B Residue 636 [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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PDB1jee The complex structures of ATP sulfurylase with thiosulfate, ADP and chlorate reveal new insights in inhibitory effects and the catalytic cycle.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F194 Q195 T196 R197 N198 H204 L207 G289 R290 H292 A293 R329 M330 V331
Binding residue
(residue number reindexed from 1)		F193 Q194 T195 R196 N197 H203 L206 G288 R289 H291 A292 R328 M329 V330
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T196 R197 H201 H204 R290
Catalytic site (residue number reindexed from 1) T195 R196 H200 H203 R289
Enzyme Commision number 2.7.7.4: sulfate adenylyltransferase.
Gene Ontology
Molecular Function
GO:0004781 sulfate adenylyltransferase (ATP) activity
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
Biological Process
GO:0000096 sulfur amino acid metabolic process
GO:0000103 sulfate assimilation
GO:0006790 sulfur compound metabolic process
GO:0010134 sulfate assimilation via adenylyl sulfate reduction
GO:0019379 sulfate assimilation, phosphoadenylyl sulfate reduction by phosphoadenylyl-sulfate reductase (thioredoxin)
GO:0070814 hydrogen sulfide biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1jee, PDBe:1jee, PDBj:1jee
PDBsum1jee
PubMed11700067
UniProtP08536|MET3_YEAST Sulfate adenylyltransferase (Gene Name=MET3)

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