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Structure of PDB 5ng0 Chain B Binding Site BS01

Receptor Information
>5ng0 Chain B (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AICSALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLHIHTP
LLDSERKDVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLN
ELLHRKTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILL
DNEFHVKIADFGLSKWRMSAPEGGTIIYMPPENYEPGRASIKHDIYSYAV
ITWEVLSRKQPFEDVTNPLQIMYSVSQGHRPVINEESLPYDIPHRARMIS
LIESGWAQNPDERPSFLKCLIELEPVFRTFEE
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain5ng0 Chain B Residue 401 [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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PDB5ng0 Structures of the inactive and active states of RIP2 kinase inform on the mechanism of activation.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V32 A45 K47 M98 Q150 L153 D164
Binding residue
(residue number reindexed from 1)		V28 A41 K43 M94 Q146 L149 D160
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D146 K148 Q150 N151 D164 P185 T189
Catalytic site (residue number reindexed from 1) D142 K144 Q146 N147 D160 P171 T175
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5ng0, PDBe:5ng0, PDBj:5ng0
PDBsum5ng0
PubMed28545134
UniProtO43353|RIPK2_HUMAN Receptor-interacting serine/threonine-protein kinase 2 (Gene Name=RIPK2)

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