Structure of PDB 3gc9 Chain A Binding Site BS01

Receptor Information
>3gc9 Chain A (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPRAGFYRQELNKTVWEVPQRLQGLRPVGSGAYGSVCSAYDARLRQKVAV
KKLSRPFQSLIHARRTYRELRLLKHLKHENVIGLLDVFTPATSIEDFSEV
YLVTTLMGADLNNIVKSQALSDEHVQFLVYQLLRGLKYIHSAGIIHRDLK
PSNVAVNEDSELRILDFGLAATRWYRAPEIMLNWMHYNQTVDIWSVGCIM
AELLQGKALFPGSDYIDQLKRIMEVVGTPSPEVLAKISSEHARTYIQSLP
PMPQKDLSSIFRGANPLAIDLLGRMLVLDSDQRVSAAEALAHAYFSQYHD
PEDEPEAEPYDESVEAKERTLEEWKELTYQEVLSF
Ligand information
Ligand IDB45
InChIInChI=1S/C28H27Cl3FN3O/c1-16(2)34-10-8-17(9-11-34)18-12-21(20-7-6-19(32)14-25(20)31)22-15-33-28(36)35(26(22)13-18)27-23(29)4-3-5-24(27)30/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,33,36)
InChIKeyKXNNHYBPDFMKQK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Fc1ccc(c(Cl)c1)c2cc(cc4c2CNC(=O)N4c3c(Cl)cccc3Cl)C5CCN(C(C)C)CC5
OpenEye OEToolkits 1.5.0CC(C)N1CCC(CC1)c2cc(c3c(c2)N(C(=O)NC3)c4c(cccc4Cl)Cl)c5ccc(cc5Cl)F
CACTVS 3.341CC(C)N1CCC(CC1)c2cc3N(C(=O)NCc3c(c2)c4ccc(F)cc4Cl)c5c(Cl)cccc5Cl
FormulaC28 H27 Cl3 F N3 O
Name5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one
ChEMBLCHEMBL328242
DrugBank
ZINCZINC000026675213
PDB chain3gc9 Chain A Residue 365 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gc9 The three-dimensional structure of MAP kinase p38beta: different features of the ATP-binding site in p38beta compared with p38alpha.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		V30 Y35 V38 A51 K53 T106 L108 M109 G110 A111 S154 L167
Binding residue
(residue number reindexed from 1)		V28 Y33 V36 A49 K51 T104 L106 M107 G108 A109 S152 L165
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D150 K152 S154 N155 D168 T185
Catalytic site (residue number reindexed from 1) D148 K150 S152 N153 D166 T172
Enzyme Commision number 2.7.11.24: mitogen-activated protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004707 MAP kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0000165 MAPK cascade
GO:0001649 osteoblast differentiation
GO:0006468 protein phosphorylation
GO:0010628 positive regulation of gene expression
GO:0016310 phosphorylation
GO:0031098 stress-activated protein kinase signaling cascade
GO:0032735 positive regulation of interleukin-12 production
GO:0033554 cellular response to stress
GO:0035556 intracellular signal transduction
GO:0038066 p38MAPK cascade
GO:0045648 positive regulation of erythrocyte differentiation
GO:0051149 positive regulation of muscle cell differentiation
GO:0051403 stress-activated MAPK cascade
GO:0060038 cardiac muscle cell proliferation
GO:0060043 regulation of cardiac muscle cell proliferation
GO:0060044 negative regulation of cardiac muscle cell proliferation
GO:0060348 bone development
GO:0071347 cellular response to interleukin-1
GO:0071493 cellular response to UV-B
GO:0090398 cellular senescence
GO:0098586 cellular response to virus
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3gc9, PDBe:3gc9, PDBj:3gc9
PDBsum3gc9
PubMed19622861
UniProtQ15759|MK11_HUMAN Mitogen-activated protein kinase 11 (Gene Name=MAPK11)

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