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Receptor Information

>3dd1 Chain B (length=805) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NVAELKKSFNRHLHFTLVKDRNVATTRDYYFALAHTVRDHLVGRWIRTQQ
HYYDKCPKRVYYLSLEFYMGRTLQNTMINLGLQNACDEAIYQLGLDIEEL
EEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEYGIFNQKIRD
GWQVEEADDWLRYGNPWEKSRPEFMLPVHFYGKVEHTNTGTKWIDTQVVL
ALPYDTPVPGYMNNTVNTMRLWSARAPNDFNLRDFNVGDYIQAVLDRNLA
ENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKASKFGSTGTV
FDAFPDQVAIQLNDTHPALAIPELMRIFVDIEKLPWSKAWELTQKTFAYT
NHTVLPEALERWPVDLVEKLLPRHLEIIYEINQKHLDRIVALFPKDVDRL
RRMSLIEEEGSKRINMAHLCIVGSHAVNGVAKIHSDIVKTKVFKDFSELE
PDKFQNKTNGITPRRWLLLCNPGLAELIAEKIGEDYVKDLSQLTKLHSFL
GDDVFLRELAKVKQENKLKFSQFLETEYKVKINPSSMFDVQVKRIHEYKR
QLLNCLHVITMYNRIKKDPKKLFVPRTVIIGGKAAPGYHMAKMIIKLITS
VADVVNNDPMVGSKLKVIFLENYRVSLAEKVIPATDLSEQISTAGTEASG
TGNMKFMLNGALTIGTMDGANVEMAEEAGEENLFIFGMRIDDVAALDKKG
YEAKEYYEALPELKLVIDQIDNGFFSPKQPDLFKDIINMLFYHDRFKVFA
DYEAYVKCQDKVSQLYMNPKAWNTMVLKNIAASGKFSSDRTIKEYAQNIW
NVEPS

Ligand ID

NBG

InChI

InChI=1S/C8H15NO6/c1-3(11)9-8-7(14)6(13)5(12)4(2-10)15-8/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1

InChIKey

IBONACLSSOLHFU-JAJWTYFOSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
CACTVS 3.341	CC(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
CACTVS 3.341	CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
ACDLabs 10.04	O=C(NC1OC(C(O)C(O)C1O)CO)C
OpenEye OEToolkits 1.5.0	CC(=O)NC1C(C(C(C(O1)CO)O)O)O

Formula

C8 H15 N O6

Name

N-acetyl-beta-D-glucopyranosylamine;
1-N-ACETYL-BETA-D-GLUCOSAMINE;
N-acetyl-beta-D-glucosylamine;
N-acetyl-D-glucosylamine;
N-acetyl-glucosylamine

PDB chain

3dd1 Chain B 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	3dd1 Anthranilimide based glycogen phosphorylase inhibitors for the treatment of type 2 diabetes. Part 3: X-ray crystallographic characterization, core and urea optimization and in vivo efficacy.
Resolution	2.57 Å
Binding residue (original residue number in PDB)	G135 N284 H377 V455 N484 E672 A673 S674 G675
Binding residue (residue number reindexed from 1)	G113 N262 H352 V430 N459 E647 A648 S649 G650
Annotation score	1

Catalytic site (original residue number in PDB)	H377 K568 R569 K574 T676 K680
Catalytic site (residue number reindexed from 1)	H352 K543 R544 K549 T651 K655
Enzyme Commision number	2.4.1.1: glycogen phosphorylase.

	Molecular Function
GO:0000166	nucleotide binding
GO:0002060	purine nucleobase binding
GO:0004645	1,4-alpha-oligoglucan phosphorylase activity
GO:0005515	protein binding
GO:0005524	ATP binding
GO:0005536	D-glucose binding
GO:0008184	glycogen phosphorylase activity
GO:0016208	AMP binding
GO:0016757	glycosyltransferase activity
GO:0019842	vitamin binding
GO:0030170	pyridoxal phosphate binding
GO:0030246	carbohydrate binding
GO:0032052	bile acid binding
GO:0042802	identical protein binding

	Biological Process
GO:0005975	carbohydrate metabolic process
GO:0005977	glycogen metabolic process
GO:0005980	glycogen catabolic process
GO:0006015	5-phosphoribose 1-diphosphate biosynthetic process
GO:0009617	response to bacterium
GO:0042593	glucose homeostasis
GO:0070266	necroptotic process

	Cellular Component
GO:0005576	extracellular region
GO:0005737	cytoplasm
GO:0005829	cytosol
GO:0034774	secretory granule lumen
GO:0070062	extracellular exosome
GO:1904813	ficolin-1-rich granule lumen

PDB	RCSB:3dd1, PDBe:3dd1, PDBj:3dd1
PDBsum	3dd1
PubMed	19138846
UniProt	P06737\|PYGL_HUMAN Glycogen phosphorylase, liver form (Gene Name=PYGL)

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Structure of PDB 3dd1 Chain B Binding Site BS02