Structure of PDB 2h8k Chain B Binding Site BS01

Receptor Information
>2h8k Chain B (length=245) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FNIMEVDGVPTLILSKEWWEKVCNFQAKPDDLILATYPKSGTTWMHEILD
MILNQLIKTHLPSHLIPPSIWKENCKIVYVARNPKDCLVSYYHFHRMASF
MPDPQNLEEFYEKFMSGKVVGGSWFDHVKGWWAAKDMHRILYLFYEDIKK
DPKREIEKILKFLEKDISEEILNKIIYHTSFDVMKQNPMTNYTTLPTSIM
DHSISPFMRKGMPGDWKNYFTVAQNEEFDKDYQKKMAGSTLTFRT
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 chain2h8k Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2h8k Structural and chemical profiling of the human cytosolic sulfotransferases.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		K56 S57 G58 T59 T60 W61 R139 S147 Y202 T236 F238 M241 R266 K267 G268
Binding residue
(residue number reindexed from 1)		K39 S40 G41 T42 T43 W44 R82 S90 Y145 T179 F181 M184 R209 K210 G211
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K56 H117 S147
Catalytic site (residue number reindexed from 1) K39 H60 S90
Enzyme Commision number 2.8.2.1: aryl sulfotransferase.
2.8.2.2: alcohol sulfotransferase.
Gene Ontology
Molecular Function
GO:0004027 alcohol sulfotransferase activity
GO:0004062 aryl sulfotransferase activity
GO:0005515 protein binding
GO:0008146 sulfotransferase activity
GO:0016740 transferase activity
GO:0050656 3'-phosphoadenosine 5'-phosphosulfate binding
Biological Process
GO:0006629 lipid metabolic process
GO:0006790 sulfur compound metabolic process
GO:0006805 xenobiotic metabolic process
GO:0050427 3'-phosphoadenosine 5'-phosphosulfate metabolic process
GO:0051923 sulfation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2h8k, PDBe:2h8k, PDBj:2h8k
PDBsum2h8k
PubMed17425406
UniProtQ6IMI6|ST1C3_HUMAN Sulfotransferase 1C3 (Gene Name=SULT1C3)

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