Structure of PDB 2gwh Chain B Binding Site BS02

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 IDPCI
InChIInChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
InChIKeyIZUPBVBPLAPZRR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)O
ACDLabs 10.04Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
CACTVS 3.341Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
FormulaC6 H Cl5 O
NamePENTACHLOROPHENOL
ChEMBLCHEMBL75967
DrugBank
ZINCZINC000001529471
PDB chain2gwh Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2gwh Structural and chemical profiling of the human cytosolic sulfotransferases.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F88 K113 H115 F149 N153 W176 Y247 M255
Binding residue
(residue number reindexed from 1)		F74 K99 H101 F135 N139 W162 Y233 M241
Annotation score1
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
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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)

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