Structure of PDB 3d3i Chain A Binding Site BS01

Receptor Information
>3d3i Chain A (length=758) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADNYKNVINRTGAPQYMKDYDYDDHQRFNPFFDLGAWHGHLLPDGPNTMG
GFPGVALLTEEYINFMASNFDRLTVWQDGKKVDFTLEAYSIPGALVQKLT
AKDVQVEMTLRFATPRTSLLETKITSNKPLDLVWDGELLEKLEAKEGKPL
SDKTIAGEYPDYQRKISATRDGLKVTFGKVRATWDLLTSGESEYQVHKSL
PVQTEINGNRFTSKAHINGSTTLYTTYSHLLTAQEVSKEQMQIRDILARP
AFYLTASQQRWEEYLKKGLTNPDATPEQTRVAVKAIETLNGNWRSPGGAV
KFNTVTPSVTGRWFSGNQTWPWDTWKQAFAMAHFNPDIAKENIRAVFSWQ
IQPGDSVRPQDVGFVPDLIAWNLSPERGGDGGNWNERNTKPSLAAWSVME
VYNVTQDKTWVAEMYPKLVAYHDWWLRNRDHNGNGVPEYGATRDKAHNTE
SGEMLFTVKKGDKEETQSGLNNYARVVEKGQYDSLEIPAQVAASWESGRD
DAAVFGFIDKEQLDKYVANGGKRSDWTVKFAENRSQDGTLLGYSLLQESV
DQASYMYSDNHYLAEMATILGKPEEAKRYRQLAQQLADYINTCMFDPTTQ
FYYDVRIEDKPLANGCAGKPIVERGKGPEGWSPLFNGAATQANADAVVKV
MLDPKEFNTFVPLGTAALTNPAFGADIYWRGRVWVDQFWFGLKGMERYGY
RDDALKLADTFFRHAKGLTADGPIQENYNPLTGAQQGAPNFSWSAAHLYM
LYNDFFRK
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 chain3d3i Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3d3i Structural insights into the substrate specificity and function of Escherichia coli K12 YgjK, a glucosidase belonging to the glycoside hydrolase family 63.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		D431 N433 N435 V437 E439 E549
Binding residue
(residue number reindexed from 1)		D430 N432 N434 V436 E438 E548
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.-
Gene Ontology
Molecular Function
GO:0004555 alpha,alpha-trehalase activity
GO:0015926 glucosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0005991 trehalose metabolic process
GO:0005993 trehalose catabolic process
GO:0006974 DNA damage response
GO:0009313 oligosaccharide catabolic process
Cellular Component
GO:1902687 glucosidase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3d3i, PDBe:3d3i, PDBj:3d3i
PDBsum3d3i
PubMed18586271
UniProtP42592|YGJK_ECOLI Glucosidase YgjK (Gene Name=ygjK)

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