Structure of PDB 1p49 Chain A Binding Site BS01

Receptor Information
>1p49 Chain A (length=549) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AASRPNIILVMADDLGIGDPGCYGNKTIRTPNIDRLASGGVKLTQHLAAS
PLATPSRAAFMTGRYPVRSGMASWSRTGVFLFTASSGGLPTDEITFAKLL
KDQGYSTALIGKWHLGMSCHSKTDFCHHPLHHGFNYFYGISLTNLRDCKP
GEGSVFTTGFKRLVFLPLQIVGVTLLTLAALNCLGLLHVPLGVFFSLLFL
AALILTLFLGFLHYFRPLNCFMMRNYEIIQQPMSYDNLTQRLTVEAAQFI
QRNTETPFLLVLSYLHVHTALFSSKDFAGKSQHGVYGDAVEEMDWSVGQI
LNLLDELRLANDTLIYFTSDQGAHVEEVSSKGEIHGGSNGIYKGGKANNW
EGGIRVPGILRWPRVIQAGQKIDEPTSNMDIFPTVAKLAGAPLPEDRIID
GRDLMPLLEGKSQRSDHEFLFHYCNAYLNAVRWHPQNSTSIWKAFFFTPN
FNPVCFATHVCFCFGSYVTHHDPPLLFDISKDPRERNPLTPASEPRFYEI
LKVMQEAADRHTQTLPEVPDQFSWNNFLWKPWLQLCCPSTGLSCQCDRE
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain1p49 Chain A Residue 605 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1p49 Structure of Human Estrone Sulfatase Suggests Functional Roles of Membrane Association
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D35 D36 X75 D342 Q343
Binding residue
(residue number reindexed from 1)		D13 D14 X53 D320 Q321
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D35 D36 A75 R79 K134 H136 N166 H290 D342 Q343 K368
Catalytic site (residue number reindexed from 1) D13 D14 A53 R57 K112 H114 N144 H268 D320 Q321 K346
Enzyme Commision number 3.1.6.2: steryl-sulfatase.
Gene Ontology
Molecular Function
GO:0004065 arylsulfatase activity
GO:0004773 steryl-sulfatase activity
GO:0008484 sulfuric ester hydrolase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0006706 steroid catabolic process
GO:0007565 female pregnancy
GO:0008202 steroid metabolic process
GO:0008544 epidermis development
Cellular Component
GO:0005764 lysosome
GO:0005768 endosome
GO:0005783 endoplasmic reticulum
GO:0005788 endoplasmic reticulum lumen
GO:0005789 endoplasmic reticulum membrane
GO:0005794 Golgi apparatus
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0031410 cytoplasmic vesicle
GO:0033163 microneme membrane
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1p49, PDBe:1p49, PDBj:1p49
PDBsum1p49
PubMed12657638
UniProtP08842|STS_HUMAN Steryl-sulfatase (Gene Name=STS)

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