Structure of PDB 1xnj Chain B Binding Site BS03

Receptor Information
>1xnj Chain B (length=590) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HVSRNKRGQVVGTRGGFRGCTVWLTGLSGAGKTTVSMALEEYLVCHGIPC
YTLDGDNIRQGLNKNLGFSPEDREENVRRIAEVAKLFADAGLVCITSFIS
PYTQDRNNARQIHEGASLPFFEVFVDAPLHVCEQRDVKGLYKKARAGEIK
GFTGIDSEYEKPEAPELVLKTDSCDVNDCVQQVVELLQERDIVPVDASYE
VKELYVPENKLHLAKTDAETLPALKINKVDMQWVQVLAEGWATPLNGFMR
EREYLQCLHFDCLLDGGVINLSVPIVLTATHEDKERLDGCTAFALMYEGR
RVAILRNPEFFEHRKEERCARQWGTTCKNHPYIKMVMEQGDWLIGGDLQV
LDRVYWNDGLDQYRLTPTELKQKFKDMNADAVSAFQLRNPVHNGHALLMQ
DTHKQLLERGYRRPVLLLHPLGGWTKDDDVPLMWRMKQHAAVLEEGVLNP
ETTVVAIFPSPMMYAGPTEVQWHCRARMVAGANFYIVGRDPAGMPHPETG
KDLYEPSHGAKVLTMAPGLITLEIVPFRVAAYNKKKKRMDYYDSEHHEDF
EFISGTRMRKLAREGQKPPEGFMAPKAWTVLTEYYKSLEK
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 chain1xnj Chain B Residue 2700 [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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PDB1xnj The crystal structure of human PAPS synthetase 1 reveals asymmetry in substrate binding
Resolution1.98 Å
Binding residue
(original residue number in PDB)		F418 Q419 L420 R421 N422 H428 L431 G521 R522 P524 A525 V562 A563
Binding residue
(residue number reindexed from 1)		F385 Q386 L387 R388 N389 H395 L398 G488 R489 P491 A492 V529 A530
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) L420 R421 H425 H428 R522
Catalytic site (residue number reindexed from 1) L387 R388 H392 H395 R489
Enzyme Commision number 2.7.1.25: adenylyl-sulfate kinase.
2.7.7.4: sulfate adenylyltransferase.
Gene Ontology
Molecular Function
GO:0004020 adenylylsulfate kinase activity
GO:0004781 sulfate adenylyltransferase (ATP) activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016779 nucleotidyltransferase activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0000103 sulfate assimilation
GO:0001501 skeletal system development
GO:0006790 sulfur compound metabolic process
GO:0009152 purine ribonucleotide biosynthetic process
GO:0016310 phosphorylation
GO:0034030 ribonucleoside bisphosphate biosynthetic process
GO:0034033 purine nucleoside bisphosphate biosynthetic process
GO:0050428 3'-phosphoadenosine 5'-phosphosulfate biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1xnj, PDBe:1xnj, PDBj:1xnj
PDBsum1xnj
PubMed15755455
UniProtO43252|PAPS1_HUMAN Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1 (Gene Name=PAPSS1)

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