Structure of PDB 1cm8 Chain A Binding Site BS01

Receptor Information
>1cm8 Chain A (length=329) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSGFYRQEVTKTAWEVRAVYRDLQPVAVCSAVDGRTGAKVAIKKLYRPFQ
SELFAKRAYRELRLLKHMRHENVIGLLDVFTPDETLDDFTDFYLVMPFMG
TDLGKLMKHEKLGEDRIQFLVYQMLKGLRYIHAAGIIHRDLKPGNLAVNE
DCELKILDFGLARQADSEMTGYVVTRWYRAPEVILNWMRYTQTVDIWSVG
CIMAEMITGKTLFKGSDHLDQLKEIMKVTGTPPAEFVQRLQSDEAKNYMK
GLPELEKKDFASILTNASPLAVNLLEKMLVLDAEQRVTAGEALAHPYFES
LHQVQKYDDSRTLDEWKRVTYKEVLSFKP
Ligand information
Ligand IDANP
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-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-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
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
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
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain1cm8 Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1cm8 The structure of phosphorylated p38gamma is monomeric and reveals a conserved activation-loop conformation.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		V41 A54 K56 M109 P110 F111 M112 D115 K155 G157 N158 L170 D171
Binding residue
(residue number reindexed from 1)		V28 A41 K43 M96 P97 F98 M99 D102 K142 G144 N145 L157 D158
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D153 K155 N158 D171 T188
Catalytic site (residue number reindexed from 1) D140 K142 N145 D158 T175
Enzyme Commision number 2.7.11.24: mitogen-activated protein kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
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:0046872 metal ion binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0000165 MAPK cascade
GO:0006468 protein phosphorylation
GO:0007165 signal transduction
GO:0007517 muscle organ development
GO:0010952 positive regulation of peptidase activity
GO:0016310 phosphorylation
GO:0018105 peptidyl-serine phosphorylation
GO:0033554 cellular response to stress
GO:0035556 intracellular signal transduction
GO:0042770 signal transduction in response to DNA damage
GO:0045445 myoblast differentiation
GO:0045786 negative regulation of cell cycle
GO:0051149 positive regulation of muscle cell differentiation
GO:0051726 regulation of cell cycle
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1cm8, PDBe:1cm8, PDBj:1cm8
PDBsum1cm8
PubMed10508788
UniProtP53778|MK12_HUMAN Mitogen-activated protein kinase 12 (Gene Name=MAPK12)

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