Structure of PDB 5ca3 Chain A Binding Site BS01

Receptor Information
>5ca3 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]
NADNYKNVINRTGAPQYMKDYDYDDHQRFNPFFDLGAWHGHLLPDGPNTM
GGFPGVALLTEEYINFMASNFDRLTVWQDGKKVDFTLEAYSIPGALVQKL
TAKDVQVEMTLRFATPRTSLLETKITSNKPLDLVWDGELLEKLEAKEGKP
LSDKTIAGEYPDYQRKISATRDGLKVTFGKVRATWDLLTSGESEYQVHKS
LPVQTEINGNRFTSKAHINGSTTLYTTYSHLLTAQEVSKEQMQIRDILAR
PAFYLTASQQRWEEYLKKGLTNPDATPEQTRVAVKAIETLNGNWRSPGGA
VKFNTVTPSVTGRWFSGNQTWPWNTWKQAFAMAHFNPDIAKENIRAVFSW
QIQPGDSVRPQDVGFVPDLIAWNLSPERGGDGGNWNERNTKPSLAAWSVM
EVYNVTQDKTWVAEMYPKLVAYHDWWLRNRDHNGNGVPEYGATRDKAHNT
ESGEMLFTVKKGDKEETQSGLNNYARVVEKGQYDSLEIPAQVAASWESGR
DDAAVFGFIDKEQLDKYVANGGKRSDWTVKFAENRSQDGTLLGYSLLQES
VDQASYMYSDNHYLAEMATILGKPEEAKRYRQLAQQLADYINTCMFDPTT
QFYYDVRIEDKPLANGCAGKPIVERGKGPEGWSPLFNGAATQANADAVVK
VMLDPKEFNTFVPLGTAALTNPAFGADIYWRGRVWVDQFWFGLKGMERYG
YRDDALKLADTFFRHAKGLTADGPIQENYNPLTGAQQGAPNFSWSAAHLY
MLYNDFFR
Ligand information
Ligand IDGAL
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1
InChIKeyWQZGKKKJIJFFOK-FPRJBGLDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.2C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
OpenEye OEToolkits 1.7.2C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
FormulaC6 H12 O6
Namebeta-D-galactopyranose;
beta-D-galactose;
D-galactose;
galactose
ChEMBLCHEMBL300520
DrugBank
ZINCZINC000002597049
PDB chain5ca3 Chain C Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ca3 Crystal structure of the enzyme-product complex reveals sugar ring distortion during catalysis by family 63 inverting alpha-glycosidase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W321 D368 K391 W496 D501
Binding residue
(residue number reindexed from 1)		W321 D368 K391 W496 D501
Annotation score5
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:5ca3, PDBe:5ca3, PDBj:5ca3
PDBsum5ca3
PubMed27688023
UniProtP42592|YGJK_ECOLI Glucosidase YgjK (Gene Name=ygjK)

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