Structure of PDB 3vn9 Chain A Binding Site BS01

Receptor Information
>3vn9 Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNFEVKADDLEPIMELGRGAYGVVEKMRHVPSGQIMAVKRIRATVNSQEQ
KRLLMDLDISMRTVDCPFTVTFYGALFREGDVWICMELMDTSLDKFYKQV
IDKGQTIPEDILGKIAVSIVKALEHLHSKLSVIHRDVKPSNVLINALGQV
KMCDFGISGYLVDSVAKTIDAGCKPYMAPERINPELNQKGYSVKSDIWSL
GITMIELAILRFPYDSWGTPFQQLKQVVEEPSPQLPADKFSAEFVDFTSQ
CLKKNSKERPTYPELMQHPFFTLHESKGTDVASFVKLILGD
Ligand information
Ligand IDANK
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m0/s1
InChIKeyPVKSNHVPLWYQGJ-DEGSGYPDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@H]3O[C@@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@H](O)[C@@H]3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@@H]3[C@H]([C@H]([C@@H](O3)CO[P@@](=O)(O)O[P@](=O)(NP(=O)(O)O)O)O)O)N
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H17 N6 O12 P3
Name9-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-beta-L-ribofuranosyl}-9H-purin-6-amine
ChEMBL
DrugBank
ZINCZINC000091044511
PDB chain3vn9 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vn9 Crystal structure of non-phosphorylated MAP2K6 in a putative auto-inhibition state
Resolution2.6 Å
Binding residue
(original residue number in PDB)		V67 A80 K82 M129 M132 S135 K138 K181 S183 N184 D197
Binding residue
(residue number reindexed from 1)		V24 A37 K39 M86 M89 S92 K95 K138 S140 N141 D154
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D179 K181 S183 N184 D197 D206 C216
Catalytic site (residue number reindexed from 1) D136 K138 S140 N141 D154 D163 C173
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3vn9, PDBe:3vn9, PDBj:3vn9
PDBsum3vn9
PubMed22383536
UniProtP52564|MP2K6_HUMAN Dual specificity mitogen-activated protein kinase kinase 6 (Gene Name=MAP2K6)

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