Structure of PDB 8chf Chain A Binding Site BS01

Receptor Information
>8chf Chain A (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWEIEASEVMLSTRIGSGSFGTVYKGKWHGDVAVKILKVVDPTPEQFQAF
RNEVAVLRKTRHVNILLFMGYMTKDNLAIVTQWCEGSSLYKHLHVQETKF
QMFQLIDIARQTAQGMDYLHAKNIIHRDMKSNNIFLHEGLTVKIGDFGLA
TVKSRVEQPTGSVLWMAPEVIRMQDNNPFSFQSDVYSYGIVLYELMTGEL
PYSHINNRDQIIFMVGRGYASPDLSKLYKNCPKAMKRLVADCVKKVKEER
PLFPQILSSIELLQHSLPKINRSASEPSLH
Ligand information
Ligand ID29L
InChIInChI=1S/C19H18N4O2/c24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25/h1,3,5-8,11-12,24-25H,2,4,9-10H2/b22-18+
InChIKeyDEZZLWQELQORIU-RELWKKBWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCCn1cc(c2ccc/3c(CCC/3=N/O)c2)c(n1)c4ccncc4
CACTVS 3.385OCCn1cc(c2ccc3c(CCC3=NO)c2)c(n1)c4ccncc4
OpenEye OEToolkits 1.7.6c1cc\2c(cc1c3cn(nc3c4ccncc4)CCO)CC/C2=N\O
OpenEye OEToolkits 1.7.6c1cc2c(cc1c3cn(nc3c4ccncc4)CCO)CCC2=NO
ACDLabs 12.01OCCn2nc(c1ccncc1)c(c2)c4ccc3\C(=N\O)CCc3c4
FormulaC19 H18 N4 O2
Name2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethanol
ChEMBLCHEMBL525191
DrugBank
ZINCZINC000100015335
PDB chain8chf Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8chf Cryo-EM structures of CRAF 2 /14-3-3 2 and CRAF 2 /14-3-3 2 /MEK1 2 complexes.
Resolution4.25 Å
Binding residue
(original residue number in PDB)		S357 V363 A373 T421 W423 C424 F475 D486
Binding residue
(residue number reindexed from 1)		S17 V23 A33 T81 W83 C84 F135 D146
Annotation score1
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:0004709 MAP kinase kinase kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0019899 enzyme binding
GO:0031267 small GTPase binding
GO:0042802 identical protein binding
GO:0044024 histone H2AS1 kinase activity
GO:0046872 metal ion binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0000165 MAPK cascade
GO:0001678 intracellular glucose homeostasis
GO:0001934 positive regulation of protein phosphorylation
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0006915 apoptotic process
GO:0007165 signal transduction
GO:0007190 activation of adenylate cyclase activity
GO:0008285 negative regulation of cell population proliferation
GO:0008286 insulin receptor signaling pathway
GO:0008625 extrinsic apoptotic signaling pathway via death domain receptors
GO:0014044 Schwann cell development
GO:0016310 phosphorylation
GO:0030154 cell differentiation
GO:0030878 thyroid gland development
GO:0031333 negative regulation of protein-containing complex assembly
GO:0033138 positive regulation of peptidyl-serine phosphorylation
GO:0035019 somatic stem cell population maintenance
GO:0035023 regulation of Rho protein signal transduction
GO:0035773 insulin secretion involved in cellular response to glucose stimulus
GO:0035994 response to muscle stretch
GO:0036211 protein modification process
GO:0038133 ERBB2-ERBB3 signaling pathway
GO:0042060 wound healing
GO:0042552 myelination
GO:0042981 regulation of apoptotic process
GO:0043066 negative regulation of apoptotic process
GO:0043154 negative regulation of cysteine-type endopeptidase activity involved in apoptotic process
GO:0043410 positive regulation of MAPK cascade
GO:0044342 type B pancreatic cell proliferation
GO:0045104 intermediate filament cytoskeleton organization
GO:0045595 regulation of cell differentiation
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0048009 insulin-like growth factor receptor signaling pathway
GO:0048011 neurotrophin TRK receptor signaling pathway
GO:0048538 thymus development
GO:0060324 face development
GO:0060333 type II interferon-mediated signaling pathway
GO:0071550 death-inducing signaling complex assembly
GO:1902042 negative regulation of extrinsic apoptotic signaling pathway via death domain receptors
GO:1902531 regulation of intracellular signal transduction
GO:2000145 regulation of cell motility
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005741 mitochondrial outer membrane
GO:0005794 Golgi apparatus
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0031143 pseudopodium

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8chf, PDBe:8chf, PDBj:8chf
PDBsum8chf
PubMed38331211
UniProtP04049|RAF1_HUMAN RAF proto-oncogene serine/threonine-protein kinase (Gene Name=RAF1)

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