Structure of PDB 2gwh Chain B Binding Site BS01

Receptor Information
>2gwh Chain B (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRLSVNYVKGILQPTDTCDIWDKIWNFQAKPDDLLISTYPKAGTTWTQEI
VELIQNEGDVEKSKRAPTHQRFPFLEMKIPSLGSGLEQAHAMPSPRILKT
HLPFHLLPPSLLEKNCKIIYVARNPKDNMVSYYHFQRMNKALPAPGTWEE
YFETFLAGKVCWGSWHEHVKGWWEAKDKHRILYLFYEDMKKNPKHEIQKL
AEFIGKKLDDKVLDKIVHYTSFDVMKQNPMANYSSIPAEIMDHSISPFMR
KGAVGDWKKHFTVAQNERFDEDYKKKMTDTRLTFHFQF
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 chain2gwh Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2gwh Structural and chemical profiling of the human cytosolic sulfotransferases.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K55 G57 T58 T59 W60 R137 S145 Y200 F236 M263 R264 K265 G266
Binding residue
(residue number reindexed from 1)		K41 G43 T44 T45 W46 R123 S131 Y186 F222 M249 R250 K251 G252
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K55 H115 S145
Catalytic site (residue number reindexed from 1) K41 H101 S131
Enzyme Commision number 2.8.2.1: aryl sulfotransferase.
Gene Ontology
Molecular Function
GO:0004062 aryl sulfotransferase activity
GO:0008146 sulfotransferase activity
GO:0016740 transferase activity
Biological Process
GO:0006068 ethanol catabolic process
GO:0006805 xenobiotic metabolic process
GO:0009812 flavonoid metabolic process
GO:0044598 doxorubicin metabolic process
GO:0050427 3'-phosphoadenosine 5'-phosphosulfate metabolic process
GO:0051923 sulfation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2gwh, PDBe:2gwh, PDBj:2gwh
PDBsum2gwh
PubMed17425406
UniProtO75897|ST1C4_HUMAN Sulfotransferase 1C4 (Gene Name=SULT1C4)

[Back to BioLiP]