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Receptor Information

>1exv Chain B (length=786) 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
ALPYDTPVPGYMNNTVNTMRLWSARAPGDYIQAVLDRNLAENISRVLYPN
DNFFEGKELRLKQEYFVVAATLQDIIRRFKAFDAFPDQVAIQLNDTHPAL
AIPELMRIFVDIEKLPWSKAWELTQKTFAYTNHTVLPEALERWPVDLVEK
LLPRHLEIIYEINQKHLDRIVALFPKDVDRLRRMSLIEEEGSKRINMAHL
CIVGSHAVNGVAKIHSDIVKTKVFKDFSELEPDKFQNKTNGITPRRWLLL
CNPGLAELIAEKIGEDYVKDLSQLTKLHSFLGDDVFLRELAKVKQENKLK
FSQFLETEYKVKINPSSMFDVQVKRIHEYKRQLLNCLHVITMYNRIKKDP
KKLFVPRTVIIGGKAAPGYHMAKMIIKLITSVADVVNNDPMVGSKLKVIF
LENYRVSLAEKVIPATDLSEQISTAGTEASGTGNMKFMLNGALTIGTMDG
ANVEMAEEAGEENLFIFGMRIDDVAALDKKGYEAKEYYEALPELKLVIDQ
IDNGFFSPKQPDLFKDIINMLFYHDRFKVFADYEAYVKCQDKVSQLYMNP
KAWNTMVLKNIAASGKFSSDRTIKEYAQNIWNVEPS

Ligand ID

700

InChI

InChI=1S/C22H20ClN3O4/c23-16-6-7-17-14(9-16)10-18(24-17)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-15(12-26)22(29)30/h1-7,9-10,15,19,24H,8,11-12H2,(H,25,27)(H,29,30)/t19-/m0/s1

InChIKey

RONLONYAIBUEKT-IBGZPJMESA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=C(O)C4CN(C(=O)C(NC(=O)c2cc1cc(Cl)ccc1n2)Cc3ccccc3)C4
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CC(C(=O)N2CC(C2)C(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)Cl
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C[C@@H](C(=O)N2CC(C2)C(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)Cl
CACTVS 3.341	OC(=O)[C@H]1CN(C1)C(=O)[C@H](Cc2ccccc2)NC(=O)c3[nH]c4ccc(Cl)cc4c3
CACTVS 3.341	OC(=O)[CH]1CN(C1)C(=O)[CH](Cc2ccccc2)NC(=O)c3[nH]c4ccc(Cl)cc4c3

Formula

C22 H20 Cl N3 O4

Name

[5-CHLORO-1H-INDOL-2-CARBONYL-PHENYLALANINYL]-AZETIDINE-3-CARBOXYLIC ACID;
CP403700;
(S)-1-{2-[(5-CHLORO-1H-INDOLE-2-CARBONYL)-AMINO]-3-PHENYL-PROPIONYL}-AZETIDINE-3-CARBOXYLATE

PDB chain

1exv Chain A Residue 862 [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	1exv Human liver glycogen phosphorylase inhibitors bind at a new allosteric site.
Resolution	2.4 Å
Binding residue (original residue number in PDB)	T38 V40 F53 H57 P188
Binding residue (residue number reindexed from 1)	T16 V18 F31 H35 P166
Annotation score	1
Binding affinity	MOAD: ic50=45nM PDBbind-CN: -logKd/Ki=7.35,IC50=45nM BindingDB: IC50=45nM

Catalytic site (original residue number in PDB)	H377 K568 R569 K574 T676 K680
Catalytic site (residue number reindexed from 1)	H333 K524 R525 K530 T632 K636
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:1exv, PDBe:1exv, PDBj:1exv
PDBsum	1exv
PubMed	10980448
UniProt	P06737\|PYGL_HUMAN Glycogen phosphorylase, liver form (Gene Name=PYGL)

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Structure of PDB 1exv Chain B Binding Site BS01