Structure of PDB 3cem Chain B Binding Site BS01

Receptor Information
>3cem Chain B (length=794) 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
ALPYDTPVPGYMNNTVNTMRLWSARAPNDFDYIQAVLDRNLAENISRVLY
PNDNFFEGKELRLKQEYFVVAATLQDIIRRFKASKFTVFDAFPDQVAIQL
NDTHPALAIPELMRIFVDIEKLPWSKAWELTQKTFAYTNHTVLPEALERW
PVDLVEKLLPRHLEIIYEINQKHLDRIVALFPKDVDRLRRMSLIEEEGSK
RINMAHLCIVGSHAVNGVAKIHSDIVKTKVFKDFSELEPDKFQNKTNGIT
PRRWLLLCNPGLAELIAEKIGEDYVKDLSQLTKLHSFLGDDVFLRELAKV
KQENKLKFSQFLETEYKVKINPSSMFDVQVKRIHEYKRQLLNCLHVITMY
NRIKKDPKKLFVPRTVIIGGKAAPGYHMAKMIIKLITSVADVVNNDPMVG
SKLKVIFLENYRVSLAEKVIPATDLSEQISTAGTEASGTGNMKFMLNGAL
TIGTMDGANVEMAEEAGEENLFIFGMRIDDVAALDKKGYEAKEYYEALPE
LKLVIDQIDNGFFSPKQPDLFKDIINMLFYHDRFKVFADYEAYVKCQDKV
SQLYMNPKAWNTMVLKNIAASGKFSSDRTIKEYAQNIWNVEPSD
Ligand information
Ligand IDAVD
InChIInChI=1S/C23H12Cl2F2N2O5/c24-14-8-19-12(7-17(14)28-20-15(25)5-10(26)6-16(20)27)21(30)13(23(33)34)9-29(19)18-4-2-1-3-11(18)22(31)32/h1-9,28H,(H,31,32)(H,33,34)
InChIKeyOEMJXSVJXPIFMA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Fc1cc(F)cc(Cl)c1Nc4c(Cl)cc2c(C(=O)C(=CN2c3ccccc3C(=O)O)C(=O)O)c4
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)O)N2C=C(C(=O)c3c2cc(c(c3)Nc4c(cc(cc4Cl)F)F)Cl)C(=O)O
CACTVS 3.341OC(=O)C1=CN(c2ccccc2C(O)=O)c3cc(Cl)c(Nc4c(F)cc(F)cc4Cl)cc3C1=O
FormulaC23 H12 Cl2 F2 N2 O5
Name1-(2-carboxyphenyl)-7-chloro-6-[(2-chloro-4,6-difluorophenyl)amino]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
ChEMBLCHEMBL1231097
DrugBank
ZINCZINC000058638794
PDB chain3cem Chain A Residue 833 [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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PDB3cem Thermodynamic characterization of allosteric glycogen phosphorylase inhibitors.
Resolution2.47 Å
Binding residue
(original residue number in PDB)		L39 V40 K41 V45
Binding residue
(residue number reindexed from 1)		L17 V18 K19 V23
Annotation score1
Binding affinityMOAD: Kd=24nM
Enzymatic activity
Catalytic site (original residue number in PDB) H377 K568 R569 K574 T676 K680
Catalytic site (residue number reindexed from 1) H340 K531 R532 K537 T639 K643
Enzyme Commision number 2.4.1.1: glycogen phosphorylase.
Gene Ontology
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3cem, PDBe:3cem, PDBj:3cem
PDBsum3cem
PubMed18373353
UniProtP06737|PYGL_HUMAN Glycogen phosphorylase, liver form (Gene Name=PYGL)

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