Structure of PDB 2iwi Chain B Binding Site BS01

Receptor Information
>2iwi Chain B (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKDREAFEAEYRLGPLLGKGGFGTVFAGHRLTDRLQVAIKVIPRTCPLEV
ALLWKVGAGGGHPGVIRLLDWFEFMLVLERPLPAQDLFDYITEKGPLGEG
PSRCFFGQVVAAIQHCHSRGVVHRDIKDENILIDLRRGCAKLIDFGSGAL
LHDEPYTDFDGTRVYSPPEWISRHQYHALPATVWSLGILLYDMVCGDIPF
ERDQEILEAELHFPAHVSPDCCALIRRCLAPKPSSRPSLEEILLDPWMQ
Ligand information
Ligand IDHB1
InChIInChI=1S/C17H9N3O2.C5H4.CO.Ru/c21-16-12-9-5-3-7-18-14(9)15-11(13(12)17(22)20-16)8-4-1-2-6-10(8)19-15;1-2-4-5-3-1;1-2;/h1-7,19H,(H,20,21,22);1-4H;;
InChIKeyHQDDSWVENMEGOZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)-c3c4c(c5c6c3[NH]2[Ru]7891([N]6=CC=C5)([CH]2=[CH]7[CH]8=C9=[CH]12)C#O)C(=O)NC4=O
CACTVS 3.385[Ru].O=C1NC(=O)c2c1c3cccnc3c4[nH]c5ccccc5c24.[C-]#[O+].C6=C[CH]=[C]=[CH]6
CACTVS 3.385[Ru].O=C1NC(=O)c2c1c3cccnc3c4[nH]c5ccccc5c24.[C-]#[O+].C6=C[CH]=[C@@]=[CH]6
FormulaC23 H13 N3 O3 Ru
NameRUTHENIUM-PYRIDOCARBAZOLE-1
ChEMBL
DrugBank
ZINC
PDB chain2iwi Chain B Residue 1288 [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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PDB2iwi Crystal structure of the PIM2 kinase in complex with an organoruthenium inhibitor.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G39 F43 V46 L116 E117 R118 E167 L170 I181 D182
Binding residue
(residue number reindexed from 1)		G18 F22 V25 L78 E79 R80 E129 L132 I143 D144
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D163 K165 N168 D182 T200
Catalytic site (residue number reindexed from 1) D125 K127 N130 D144 T162
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0044024 histone H2AS1 kinase activity
GO:0106310 protein serine kinase activity
Biological Process
GO:0000082 G1/S transition of mitotic cell cycle
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0006915 apoptotic process
GO:0007346 regulation of mitotic cell cycle
GO:0008285 negative regulation of cell population proliferation
GO:0008637 apoptotic mitochondrial changes
GO:0009615 response to virus
GO:0010508 positive regulation of autophagy
GO:0016236 macroautophagy
GO:0016239 positive regulation of macroautophagy
GO:0016310 phosphorylation
GO:0043066 negative regulation of apoptotic process
GO:0043123 positive regulation of canonical NF-kappaB signal transduction
GO:0045893 positive regulation of DNA-templated transcription
GO:0050821 protein stabilization
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2iwi, PDBe:2iwi, PDBj:2iwi
PDBsum2iwi
PubMed19841674
UniProtQ9P1W9|PIM2_HUMAN Serine/threonine-protein kinase pim-2 (Gene Name=PIM2)

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