Structure of PDB 8dgs Chain A Binding Site BS01
Receptor Information
>8dgs Chain A (length=427) Species:
9606
(Homo sapiens) [
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PIVRVFLPNKQRTVVPARCGVTVRDSLKKALMMRGLIPECCAVYRIQEKK
PIGWDTDISWLTGEELHVEVLENVPLTTHNFVRKTFFTLAFCDFCRKLLF
QGFRCQTCGYKFHQRCSTEVPLMCVNRDRSSSAPNVHDWEIPDGQITVGQ
RIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHV
NILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTA
QGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVKSRWSGSHQFE
QLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINN
RDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQIL
ASIELLARSLPKIHRSASEPSLNRAGF
Ligand information
Ligand ID
AGS
InChI
InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKey
NLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01
O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
Formula
C10 H16 N5 O12 P3 S
Name
PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBL
CHEMBL131890
DrugBank
DB02930
ZINC
ZINC000008295128
PDB chain
8dgs Chain A Residue 801 [
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Receptor-Ligand Complex Structure
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PDB
8dgs
Cryo-EM structure of a RAS/RAF recruitment complex.
Resolution
4.3 Å
Binding residue
(original residue number in PDB)
G466 S467 F468 V471 K483 W531 C532 K578 N581 F583 D594
Binding residue
(residue number reindexed from 1)
G155 S156 F157 V160 K172 W220 C221 K267 N270 F272 D283
Annotation score
4
Enzymatic activity
Enzyme Commision number
2.7.11.1
: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672
protein kinase activity
GO:0004674
protein serine/threonine kinase activity
GO:0004708
MAP kinase kinase activity
GO:0004709
MAP kinase kinase kinase activity
GO:0005509
calcium ion binding
GO:0005515
protein binding
GO:0005524
ATP binding
GO:0031267
small GTPase binding
GO:0031434
mitogen-activated protein kinase kinase binding
GO:0042802
identical protein binding
GO:0044024
histone H2AS1 kinase activity
GO:0044877
protein-containing complex binding
GO:0046872
metal ion binding
GO:0097110
scaffold protein binding
GO:0106310
protein serine kinase activity
Biological Process
GO:0000165
MAPK cascade
GO:0001934
positive regulation of protein phosphorylation
GO:0002318
myeloid progenitor cell differentiation
GO:0006338
chromatin remodeling
GO:0006468
protein phosphorylation
GO:0007165
signal transduction
GO:0007173
epidermal growth factor receptor signaling pathway
GO:0008542
visual learning
GO:0009887
animal organ morphogenesis
GO:0010628
positive regulation of gene expression
GO:0010764
negative regulation of fibroblast migration
GO:0010828
positive regulation of D-glucose transmembrane transport
GO:0016079
synaptic vesicle exocytosis
GO:0016310
phosphorylation
GO:0030154
cell differentiation
GO:0030878
thyroid gland development
GO:0033077
T cell differentiation in thymus
GO:0033138
positive regulation of peptidyl-serine phosphorylation
GO:0034446
substrate adhesion-dependent cell spreading
GO:0035019
somatic stem cell population maintenance
GO:0036211
protein modification process
GO:0042127
regulation of cell population proliferation
GO:0043066
negative regulation of apoptotic process
GO:0043149
stress fiber assembly
GO:0043367
CD4-positive, alpha-beta T cell differentiation
GO:0043368
positive T cell selection
GO:0043369
CD4-positive or CD8-positive, alpha-beta T cell lineage commitment
GO:0043434
response to peptide hormone
GO:0043524
negative regulation of neuron apoptotic process
GO:0045580
regulation of T cell differentiation
GO:0046632
alpha-beta T cell differentiation
GO:0048538
thymus development
GO:0048679
regulation of axon regeneration
GO:0048680
positive regulation of axon regeneration
GO:0050772
positive regulation of axonogenesis
GO:0050852
T cell receptor signaling pathway
GO:0051496
positive regulation of stress fiber assembly
GO:0051591
response to cAMP
GO:0060291
long-term synaptic potentiation
GO:0060323
head morphogenesis
GO:0060324
face development
GO:0070371
ERK1 and ERK2 cascade
GO:0070374
positive regulation of ERK1 and ERK2 cascade
GO:0071277
cellular response to calcium ion
GO:0071466
cellular response to xenobiotic stimulus
GO:0072577
endothelial cell apoptotic process
GO:0090150
establishment of protein localization to membrane
GO:0099170
postsynaptic modulation of chemical synaptic transmission
GO:1900026
positive regulation of substrate adhesion-dependent cell spreading
GO:1902531
regulation of intracellular signal transduction
GO:1990090
cellular response to nerve growth factor stimulus
GO:2000301
negative regulation of synaptic vesicle exocytosis
GO:2000352
negative regulation of endothelial cell apoptotic process
Cellular Component
GO:0005634
nucleus
GO:0005737
cytoplasm
GO:0005739
mitochondrion
GO:0005829
cytosol
GO:0005886
plasma membrane
GO:0043005
neuron projection
GO:0043231
intracellular membrane-bounded organelle
GO:0044297
cell body
GO:0098793
presynapse
GO:0098794
postsynapse
GO:0098978
glutamatergic synapse
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Molecular Function
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Cellular Component
External links
PDB
RCSB:8dgs
,
PDBe:8dgs
,
PDBj:8dgs
PDBsum
8dgs
PubMed
37516774
UniProt
P15056
|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)
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