Structure of PDB 4upi Chain A Binding Site BS01

Receptor Information
>4upi Chain A (length=548) Species: 246200 (Ruegeria pomeroyi DSS-3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NRNILWIMCDQLRFDYLSCYGHERLNTPNIDKLAKRGVRFTNAYVQATVA
GPSRMSAYTGRYVRSHGSTQNGIPLRVGEPTLGDHLRDVGMRNVLIGKTH
MRPDLDGMKRLGIDPDSEIGARVGEGGFDAFDRDDGVHPTGYRKKEPAYN
DYLRHAGFQAENPWEFWANSAEGKGGENQSGWLLTHADKPARVPEEHSET
AYMTRRAMEFMEAAEKDGRPWCAHLSYIKPHWPYIVPAPYHDMFGPDDVK
PAVRSDEELKAAHPLFKAMTEEVYSRNFARDEVREKVIPAYMGLIKQIDD
QLGQLFAFMQERGLDENTMIVFTADHGDYLGDHWMGEKYLFYEAAAKVPL
IIYDPSDKADATRGTVSDALVEMIDLAPTFVDYAGGVPPMHILEGKSLLP
LLHDDDSSWDRQYVFSELDYSNLPARLKLGRDIQDCRATMVFDGRYKLVE
VMGFAPILFDLEVDPDELKDLGRDPSAEEVRQRLTSALDAWHRNTRQRIT
KSDAAYRALDPVLRESDPDLMAGVIIGYWDEDEVEAEKRRIARILGEN
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain4upi Chain A Residue 1576 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4upi Balancing Specificity and Promiscuity in Enzyme Evolution: Multidimensional Activity Transitions in the Alkaline Phosphatase Superfamily.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		D13 X53 D328 H329 N551
Binding residue
(residue number reindexed from 1)		D10 X50 D325 H326 N548
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D13 Q14 A53 R57 K101 H103 H141 H234 D328 H329 K341
Catalytic site (residue number reindexed from 1) D10 Q11 A50 R54 K98 H100 H138 H231 D325 H326 K338
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008484 sulfuric ester hydrolase activity
GO:0046872 metal ion binding
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Cellular Component
External links
PDB RCSB:4upi, PDBe:4upi, PDBj:4upi
PDBsum4upi
PubMed30497259
UniProtQ5LLA5

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