Structure of PDB 6qck Chain A Binding Site BS01

Receptor Information
>6qck Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTRYAGKVVVVTGGGRGIGAGIVRAFVNSGARVVICDKDESGGRALEQEL
PGAVFILCDVTQEDDVKTLVSETIRRFGRLDCVVNNAGHHPPPQRPEETS
AQGFRQLLELNLLGTYTLTKLALPYLRKSQGNVINISSLVGAIGQAQAVP
YVATKGAVTAMTKALALDESPYGVRVNCISPGNIWTPLWEELAALMPDPR
ATIREGMLAQPLGRMGQPAEVGAAAVFLASEANFCTGIELLVTGGAELGY
GCKASPDI
Ligand information
Ligand IDHWK
InChIInChI=1S/C16H14O4/c17-16(18)12-6-2-1-5-11(12)9-10-15-19-13-7-3-4-8-14(13)20-15/h1-8,15H,9-10H2,(H,17,18)
InChIKeyFPSRKTHSSUQHQJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)CCC2Oc3ccccc3O2)C(=O)O
CACTVS 3.385OC(=O)c1ccccc1CCC2Oc3ccccc3O2
FormulaC16 H14 O4
Name2-[2-(1,3-benzodioxol-2-yl)ethyl]benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain6qck Chain A Residue 402 [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]
PDB6qck Mutational and structural studies uncover crucial amino acids determining activity and stability of 17 beta-HSD14.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		H93 P96 S141 Q148 Y154 L191 W192 L195
Binding residue
(residue number reindexed from 1)		H90 P93 S138 Q145 Y151 L188 W189 L192
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G20 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G17 S138 Y151 K155
Enzyme Commision number 1.1.1.62: 17beta-estradiol 17-dehydrogenase.
Gene Ontology
Molecular Function
GO:0004303 estradiol 17-beta-dehydrogenase [NAD(P)+] activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0047045 testosterone 17-beta-dehydrogenase (NADP+) activity
Biological Process
GO:0006706 steroid catabolic process
GO:0008202 steroid metabolic process
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:6qck, PDBe:6qck, PDBj:6qck
PDBsum6qck
PubMed30836176
UniProtQ9BPX1|DHB14_HUMAN 17-beta-hydroxysteroid dehydrogenase 14 (Gene Name=HSD17B14)

[Back to BioLiP]