Structure of PDB 2ax4 Chain B Binding Site BS01

Receptor Information
>2ax4 Chain B (length=195) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HVSRNKRGQVVGTRGGFRGCTVWLTGLSGAGKTTISFALEEYLVSHAIPC
YSLDGDNVRHGLNRNLGFSPGDREENIRRIAEVAKLFADAGLVCITSFIS
PFAKDRENARKIHESAGLPFFEIFVDAPLNICESRDVKGLYKRARAGEIK
GFTGIDSDYEKPETPERVLKTNLSTVSDCVHQVVELLQEQNIVPY
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-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)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain2ax4 Chain B Residue 801 [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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PDB2ax4 Crystal structure of the kinase domain of PAPSS 2
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G62 G64 K65 T66 T67 R168 T204 V209
Binding residue
(residue number reindexed from 1)		G29 G31 K32 T33 T34 R135 T171 V176
Annotation score5
Enzymatic activity
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:0005524 ATP binding
Biological Process
GO:0000103 sulfate assimilation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2ax4, PDBe:2ax4, PDBj:2ax4
PDBsum2ax4
PubMed
UniProtO95340|PAPS2_HUMAN Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2 (Gene Name=PAPSS2)

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