BioLiP

Receptor Information

>8rw3 Chain A (length=781) Species: 498211 (Cellvibrio japonicus Ueda107) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AVFYKEHKLRNDGLVITTNQGNIRLQFKSEAAIEVLYRADSKQLPSFALA
QPESAIKAQLTETENHLQFSGGTLTARIQKRPFAISYYRDSELLLAEESG
FQVNKINFRFYLSPGEKILGGGQRILGMDRRGQRFPLYNRAHYGYSDHSG
QMYFGLPAIMSSKQYILVFDNSASGAMDIGKTESDILQLEAKSGRSAYIL
VAGNSYPSLIENFTQVTGRQPLPPRWALGSFASRFGYRSEAETRATVQKY
KTEDFPLDTIVLDLYWFGKDIKGHMGNLDWDKENFPTPLDMMADFKQQGV
KTVLITEPFVLTSSKRWDDAVKAKALAKDPQGQPKAFELYFGNGGIIDVF
SKEGSRWFSSIYKDLSKQGVAGWWGDLGEPEMHPEDTQHAIGDADTVHNA
YGHRWAEMLYQQQLDQFPELRPFIMMRAGFVGSQRYGMIPWTGDVSRTWG
GLASQVELALQMSLLGFGYIHSDLGGFADGETLDKEMYIRWLQYGVFQPV
YRPHGQDHIPSEPVFQDEETKAILRPLVKLRYRMLPYIYTAAYQNTLTGM
PLMRPLFFSDEKNPALIDNKTSYFWGDSLLVTPITQAGVESVSIPAPKGV
WFDFWKDTRYQTDGAPLTLPTDLHTIPVLVKAGAFMPYVPAVSTTEDYRS
DSLEIHYYADASVPLAQGEIFEDDGKDPNSIKRNQFDLLTLQATHTDNQL
HFQLARTGKGYRGMPERRATTLVIHNASDQYQHLDINGKTIAIAQADCAS
TPALACYDQERRQLQLVFTWGREALNLRLHK

Ligand ID

GDQ

InChI

InChI=1S/C7H13NO3/c9-2-3-1-4-5(8-4)7(11)6(3)10/h3-11H,1-2H2/t3-,4+,5+,6-,7-/m1/s1

InChIKey

JACJTGDBUDQHPY-VOQCIKJUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	C1C(C(C(C2C1N2)O)O)CO
OpenEye OEToolkits 2.0.6	C1[C@@H]([C@H]([C@@H]([C@@H]2[C@H]1N2)O)O)CO
CACTVS 3.385	OC[C@H]1C[C@@H]2N[C@@H]2[C@@H](O)[C@@H]1O
CACTVS 3.385	OC[CH]1C[CH]2N[CH]2[CH](O)[CH]1O

Formula

C7 H13 N O3

Name

(1~{S},2~{R},3~{R},4~{R},6~{S})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol

ChEMBL

DrugBank

ZINC

PDB chain

8rw3 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8rw3 Conformational and Electronic Variations in 1,2- and 1,5a-Cyclophellitols and their Impact on Retaining alpha-Glucosidase Inhibition.
Resolution	1.9 Å
Binding residue (original residue number in PDB)	F271 D299 W410 D412 R463 D480 F513 H540
Binding residue (residue number reindexed from 1)	F235 D263 W374 D376 R427 D444 F477 H504
Annotation score	1

Enzyme Commision number

2.4.1.161: oligosaccharide 4-alpha-D-glucosyltransferase.

	Molecular Function
GO:0003824	catalytic activity
GO:0004553	hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0030246	carbohydrate binding

	Biological Process
GO:0005975	carbohydrate metabolic process

PDB	RCSB:8rw3, PDBe:8rw3, PDBj:8rw3
PDBsum	8rw3
PubMed	38623783
UniProt	B3PEE6\|OL4AG_CELJU Oligosaccharide 4-alpha-D-glucosyltransferase (Gene Name=agd31B)

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Structure of PDB 8rw3 Chain A Binding Site BS01