Structure of PDB 1z29 Chain A Binding Site BS01

Receptor Information
>1z29 Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRPPLEYVKGVPLIKYFAEALGPLQSFQARPDDLLISTYPKSGTTWVSQI
LDMIYQGGAPIFMRVPFLEFKVPGIPSGMETLKNTPAPRLLKTHLPLALL
PQTLLDQKVKVVYVARNAKDVAVSYYHFYHMAKVYPHPGTWESFLEKFMA
GEVSYGSWYQHVQEWWELSRTHPVLYLFYEDMKENPKREIQKILEFVGRS
LPEETVDLMVEHTSFKEMKKNPMTNYTTVRREFMDHSISPFMRKGMAGDW
KTTFTVAQNERFDADYAEKMAGCSLSFRSEL
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 chain1z29 Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1z29 Crystal structures of SULT1A2 and SULT1A1 *3: insights into the substrate inhibition and the role of Tyr149 in SULT1A2.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		K48 G50 T51 T52 W53 R130 S138 Y193 F229 F255 M256 R257 K258 G259
Binding residue
(residue number reindexed from 1)		K41 G43 T44 T45 W46 R116 S124 Y179 F215 F241 M242 R243 K244 G245
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K48 H108 S138
Catalytic site (residue number reindexed from 1) K41 H94 S124
Enzyme Commision number 2.8.2.1: aryl sulfotransferase.
Gene Ontology
Molecular Function
GO:0004062 aryl sulfotransferase activity
GO:0005515 protein binding
GO:0008146 sulfotransferase activity
GO:0016740 transferase activity
GO:0047894 flavonol 3-sulfotransferase activity
Biological Process
GO:0006068 ethanol catabolic process
GO:0006584 catecholamine metabolic process
GO:0006805 xenobiotic metabolic process
GO:0008202 steroid metabolic process
GO:0009309 amine biosynthetic process
GO:0018958 phenol-containing compound metabolic process
GO:0050427 3'-phosphoadenosine 5'-phosphosulfate metabolic process
GO:0051923 sulfation
Cellular Component
GO:0005737 cytoplasm
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:1z29, PDBe:1z29, PDBj:1z29
PDBsum1z29
PubMed20417180
UniProtP50226|ST1A2_HUMAN Sulfotransferase 1A2 (Gene Name=SULT1A2)

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