Structure of PDB 7fha Chain B Binding Site BS01

Receptor Information
>7fha Chain B (length=391) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDIHELFVPENKLDHVRAEAETLPSLSITKLDLQWVQVLSEGWATPLKGF
MREKEYLQVMHFDTLLDDGVINMSIPIVLPVSAEDKTRLEGCSKFVLAHG
GRRVAILRDAEFYEHRKEERCSRVWGTTCTKHPHIKMVMESGDWLVGGDL
QVLEKIRWNDGLDQYRLTPLELKQKCKEMNADAVFAFQLRNPVHNGHALL
MQDTRRRLLERGYKHPVLLLHPLGGWTKDDDVPLDWRMKQHAAVLEEGVL
DPKSTIVAIFPSPMLYAGPTEVQWHCRSRMIAGANFYIVGRDPAGMPHPE
TKKDLYEPTHGGKVLSMAPGLTSVEIIPFRVAAYNKAKKAMDFYDPARHN
EFDFISGTRMRKLAREGENPPDGFMAPKAWKVLTDYYRSLE
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 chain7fha Chain B Residue 1001 [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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PDB7fha Structural basis for the substrate recognition mechanism of ATP-sulfurylase domain of human PAPS synthase 2.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F408 Q409 L410 R411 N412 H418 G511 R512 P514 A515 A553
Binding residue
(residue number reindexed from 1)		F187 Q188 L189 R190 N191 H197 G290 R291 P293 A294 A332
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:0004781 sulfate adenylyltransferase (ATP) activity
Biological Process
GO:0000103 sulfate assimilation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7fha, PDBe:7fha, PDBj:7fha
PDBsum7fha
PubMed34818583
UniProtO95340|PAPS2_HUMAN Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2 (Gene Name=PAPSS2)

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