Structure of PDB 5i23 Chain A Binding Site BS01

Receptor Information
>5i23 Chain A (length=779) Species: 498211 (Cellvibrio japonicus Ueda107) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVFYKEHKLRNDGLVITTNQGNIRLQFKSEAAIEVLYRADSKQLPSFALA
QPESAIKAQLTETENHLQFSGGTLTARIQKRPFAISYYRDSELLLAEESG
FQKINFRFYLSPGEKILGGGQRILGMDRRGQRFPLYNRAHYGYSDHSGQM
YFGLPAIMSSKQYILVFDNSASGAMDIGKTESDILQLEAKSGRSAYILVA
GNSYPSLIENFTQVTGRQPLPPRWALGSFASRFGYRSEAETRATVQKYKT
EDFPLDTIVLDLYWFGKDIKGHMGNLDWDKENFPTPLDMMADFKQQGVKT
VLITEPFVLTSSKRWDDAVKAKALAKDPQGQPKAFELYFGNGGIIDVFSK
EGSRWFSSIYKDLSKQGVAGWWGDLGEPEMHPEDTQHAIGDADTVHNAYG
HRWAEMLYQQQLDQFPELRPFIMMRAGFVGSQRYGMIPWTGDVSRTWGGL
ASQVELALQMSLLGFGYIHSDLGGFADGETLDKEMYIRWLQYGVFQPVYR
PHGQDHIPSEPVFQDEETKAILRPLVKLRYRMLPYIYTAAYQNTLTGMPL
MRPLFFSDEKNPALIDNKTSYFWGDSLLVTPITQAGVESVSIPAPKGVWF
DFWKDTRYQTDGAPLTLPTDLHTIPVLVKAGAFMPYVPAVSTTEDYRSDS
LEIHYYADASVPLAQGEIFEDDGKDPNSIKRNQFDLLTLQATHTDNQLHF
QLARTGKGYRGMPERRATTLVIHNASDQYQHLDINGKTIAIAQADCASTP
ALACYDQERRQLQLVFTWGREALNLRLHK
Ligand information
Ligand ID66V
InChIInChI=1S/C15H31N4O5/c16-19-18-8-6-4-2-1-3-5-7-17-11-10(9-20)12(21)14(23)15(24)13(11)22/h10-17,20-24H,1-9H2/q+1/t10-,11-,12+,13+,14-,15-/m0/s1
InChIKeyKPTZFIOZQLVZBJ-SAAWNECCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4C(CCCCN=[N+]=N)CCCNC1C(C(C(C(C1O)O)O)O)CO
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1NCCCCCCCCN=[N+]=N
CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1NCCCCCCCCN=[N+]=N
ACDLabs 12.01C1(C(C(C(C(C1O)O)O)CO)NCCCCCCCC\N=[N+]=N)O
OpenEye OEToolkits 2.0.4C(CCCCN=[N+]=N)CCCN[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)CO
FormulaC15 H31 N4 O5
Name1-(8-{[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]amino}octyl)triaza-1,2-dien-2-ium
ChEMBL
DrugBank
ZINCZINC000584905252
PDB chain5i23 Chain A Residue 910 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5i23 Detection of Active Mammalian GH31 alpha-Glucosidases in Health and Disease Using In-Class, Broad-Spectrum Activity-Based Probes.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		F271 D299 Y376 W410 D412 R463 W477 D480 F513 H540
Binding residue
(residue number reindexed from 1)		F233 D261 Y338 W372 D374 R425 W439 D442 F475 H502
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.29,IC50=51.7nM
Enzymatic activity
Enzyme Commision number 2.4.1.161: oligosaccharide 4-alpha-D-glucosyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0016757 glycosyltransferase activity
GO:0030246 carbohydrate binding
GO:0033825 oligosaccharide 4-alpha-D-glucosyltransferase activity
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5i23, PDBe:5i23, PDBj:5i23
PDBsum5i23
PubMed27280170
UniProtB3PEE6|OL4AG_CELJU Oligosaccharide 4-alpha-D-glucosyltransferase (Gene Name=agd31B)

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