Structure of PDB 8a8m Chain B Binding Site BS01

Receptor Information

>8a8m Chain B (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LLERRGVSELPPLYCISIGNQNFEVKADDLEPIMELGRGAYGVVEKMRHV
PSGQIMAVKRIRATVNSQEQKRLLMDLDISMRTVDCPFTVTFYGALFREG
DVWICMELMDTSLDKFYKQVIDKGQTIPEDILGKIAVSIVKALEHLHSKL
SVIHRDVKPSNVLINALGQVKMCDFGISGYLPYMAPERINPELNQKGYSV
KSDIWSLGITMIELAILRFPYDSWGTPFQQLKQVVEEPSPQLPADKFSAE
FVDFTSQCLKKNSKERPTYPELMQHPFFTLHESKGTDVASFVKLILGD

Ligand information

Ligand ID

AP2

InChI

InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1

InChIKey

OLCWZBFDIYXLAA-IOSLPCCCSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 10.04	O=P(O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O

Formula

C11 H17 N5 O9 P2

Name

PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER

PDB chain

8a8m Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8a8m Architecture of the MKK6-p38 alpha complex defines the basis of MAPK specificity and activation.
Resolution	4.0 Å
Binding residue (original residue number in PDB)	A80 K82 E130 L131 M132 S135 K138 S183 L186 D197
Binding residue (residue number reindexed from 1)	A57 K59 E107 L108 M109 S112 K115 S160 L163 D174
Annotation score	3

Enzymatic activity

Enzyme Commision number

2.7.12.2: mitogen-activated protein kinase kinase.

Gene Ontology

	Molecular Function
GO:0004672	protein kinase activity
GO:0004674	protein serine/threonine kinase activity
GO:0004708	MAP kinase kinase activity
GO:0004713	protein tyrosine kinase activity
GO:0005515	protein binding
GO:0005524	ATP binding
GO:0019901	protein kinase binding
GO:0106310	protein serine kinase activity

	Biological Process
GO:0000165	MAPK cascade
GO:0001649	osteoblast differentiation
GO:0002931	response to ischemia
GO:0006468	protein phosphorylation
GO:0006915	apoptotic process
GO:0007165	signal transduction
GO:0009410	response to xenobiotic stimulus
GO:0016310	phosphorylation
GO:0022602	ovulation cycle process
GO:0031098	stress-activated protein kinase signaling cascade
GO:0032308	positive regulation of prostaglandin secretion
GO:0035872	nucleotide-binding domain, leucine rich repeat containing receptor signaling pathway
GO:0038066	p38MAPK cascade
GO:0042770	signal transduction in response to DNA damage
GO:0043065	positive regulation of apoptotic process
GO:0043410	positive regulation of MAPK cascade
GO:0051403	stress-activated MAPK cascade
GO:0051726	regulation of cell cycle
GO:0051770	positive regulation of nitric-oxide synthase biosynthetic process
GO:0060048	cardiac muscle contraction
GO:0060348	bone development
GO:0072709	cellular response to sorbitol
GO:0090398	cellular senescence
GO:0120163	negative regulation of cold-induced thermogenesis
GO:1901796	regulation of signal transduction by p53 class mediator

	Cellular Component
GO:0005634	nucleus
GO:0005654	nucleoplasm
GO:0005737	cytoplasm
GO:0005829	cytosol
GO:0005856	cytoskeleton

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Cellular Component

External links

PDB	RCSB:8a8m, PDBe:8a8m, PDBj:8a8m
PDBsum	8a8m
PubMed	37708276
UniProt	P52564\|MP2K6_HUMAN Dual specificity mitogen-activated protein kinase kinase 6 (Gene Name=MAP2K6)

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