Structure of PDB 2y7j Chain C Binding Site BS01

Receptor Information
>2y7j Chain C (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELPDWAAAKEFYQKYDPKDVIGRGVSSVVRRCVHRATGHEFAVKIMEVTA
ERLSPEQLEEVREATRRETHILRQVAGHPHIITLIDSYESSSFMFLVFDL
MRKGELFDYLTEKVALSEKETRSIMRSLLEAVSFLHANNIVHRDLKPENI
LLDDNMQIRLSDFGFSCHLEPGEKLRELCGTPGYLAPEILKCSMDETHPG
YGKEVDLWACGVILFTLLAGSPPFWHRRQILMLRMIMEGQYQFSSPEWDD
RSSTVKDLISRLLQVDPEARLTAEQALQHPFFER
Ligand information
Ligand IDB49
InChIInChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
InChIKeyWINHZLLDWRZWRT-ATVHPVEESA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C/2C(=O)Nc3ccc(F)cc/23)c1C
OpenEye OEToolkits 1.7.2CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C\2/c3cc(ccc3NC2=O)F)C
OpenEye OEToolkits 1.7.2CCN(CC)CCNC(=O)c1c(c([nH]c1C)C=C2c3cc(ccc3NC2=O)F)C
ACDLabs 12.01O=C(NCCN(CC)CC)c1c(c(nc1C)/C=C3/c2cc(F)ccc2NC3=O)C
CACTVS 3.370CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc23)c1C
FormulaC22 H27 F N4 O2
NameN-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide;
SUNITINIB
ChEMBLCHEMBL535
DrugBankDB01268
ZINCZINC000003964325
PDB chain2y7j Chain C Residue 1294 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2y7j Structure of Human Phosphorylase Kinase, Gamma 2
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I30 A51 F107 M110 R111 G113 D117 L160
Binding residue
(residue number reindexed from 1)		I21 A42 F98 M101 R102 G104 D108 L151
Annotation score1
Binding affinityBindingDB: Kd=5.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) D153 K155 E157 N158 D171 T190
Catalytic site (residue number reindexed from 1) D144 K146 E148 N149 D162 T181
Enzyme Commision number 2.7.11.19: phosphorylase kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004689 phosphorylase kinase activity
GO:0005516 calmodulin binding
GO:0005524 ATP binding
GO:0019865 immunoglobulin binding
Biological Process
GO:0005977 glycogen metabolic process
GO:0006468 protein phosphorylation
Cellular Component
GO:0005964 phosphorylase kinase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2y7j, PDBe:2y7j, PDBj:2y7j
PDBsum2y7j
PubMed
UniProtP15735|PHKG2_HUMAN Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (Gene Name=PHKG2)

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