Structure of PDB 5ng2 Chain A Binding Site BS01

Receptor Information
>5ng2 Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AICSALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLHIHTP
LLDSERKDVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLN
ELLHRKTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHNLKTQNILL
DNEFHVKIADFGLSKWRMMGTIIYMPPENYEPSIKHDIYSYAVITWEVLS
RKQPFEDVTNPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWA
QNPDERPSFLKCLIELEPVLRTFE
Ligand information
Ligand IDSTU
InChIInChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
InChIKeyHKSZLNNOFSGOKW-FYTWVXJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
CACTVS 3.341CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
CACTVS 3.341CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
ACDLabs 10.04O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC(NC)C8OC)C
OpenEye OEToolkits 1.5.0C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
FormulaC28 H26 N4 O3
NameSTAUROSPORINE
ChEMBLCHEMBL388978
DrugBankDB02010
ZINCZINC000003814434
PDB chain5ng2 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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PDB5ng2 Structures of the inactive and active states of RIP2 kinase inform on the mechanism of activation.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		S25 V32 A45 K47 Y97 M98 S102 Q150 L153
Binding residue
(residue number reindexed from 1)		S21 V28 A41 K43 Y93 M94 S98 Q146 L149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N146 K148 Q150 N151 D164 T189
Catalytic site (residue number reindexed from 1) N142 K144 Q146 N147 D160 T171
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5ng2, PDBe:5ng2, PDBj:5ng2
PDBsum5ng2
PubMed28545134
UniProtO43353|RIPK2_HUMAN Receptor-interacting serine/threonine-protein kinase 2 (Gene Name=RIPK2)

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