Structure of PDB 4x7q Chain B Binding Site BS01

Receptor Information
>4x7q Chain B (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFEAEYRLGPLLGKGFGTVFAGHRLTDRLQVAIKVIPRCPLEVALLWKVG
AGGGHPGVIRLLDWFETFMLVLERPLPAQDLFDYITEKGPLGEGPSRCFF
GQVVAAIQHCHSRGVVHRDIKDENILIDLRRGCAKLIDFGSGALLHDEPY
TDFDGTRVYSPPEWISRHQYHALPATVWSLGILLYDMVCGDIPFERDQEI
LEAELHFPAHVSPDCCALIRRCLAPKPSSRPSLEEILLDPWMQ
Ligand information
Ligand ID3YR
InChIInChI=1S/C19H16F2N4O2S/c20-12-2-1-3-13(21)17(12)19-25-15(10-28-19)18(26)24-14-9-23-7-5-16(14)27-11-4-6-22-8-11/h1-3,5,7,9-11,22H,4,6,8H2,(H,24,26)/t11-/m0/s1
InChIKeyDNXZIJKGPFJRAA-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c(c(c1)F)c2nc(cs2)C(=O)Nc3cnccc3OC4CCNC4)F
OpenEye OEToolkits 1.9.2c1cc(c(c(c1)F)c2nc(cs2)C(=O)Nc3cnccc3O[C@H]4CCNC4)F
CACTVS 3.385Fc1cccc(F)c1c2scc(n2)C(=O)Nc3cnccc3O[C@H]4CCNC4
CACTVS 3.385Fc1cccc(F)c1c2scc(n2)C(=O)Nc3cnccc3O[CH]4CCNC4
ACDLabs 12.01Fc1c(c(F)ccc1)c2nc(cs2)C(=O)Nc4c(OC3CCNC3)ccnc4
FormulaC19 H16 F2 N4 O2 S
Name2-(2,6-difluorophenyl)-N-{4-[(3S)-pyrrolidin-3-yloxy]pyridin-3-yl}-1,3-thiazole-4-carboxamide
ChEMBLCHEMBL3354511
DrugBank
ZINCZINC000205515039
PDB chain4x7q 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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PDB4x7q Structure-based design of low-nanomolar PIM kinase inhibitors.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		F43 V46 A59 K61 E117 R118 A122 D124 E167 L170 I181 D182
Binding residue
(residue number reindexed from 1)		F16 V19 A32 K34 E73 R74 A78 D80 E123 L126 I137 D138
Annotation score1
Binding affinityMOAD: ic50=14nM
PDBbind-CN: -logKd/Ki=7.85,IC50=14nM
BindingDB: IC50=14nM
Enzymatic activity
Catalytic site (original residue number in PDB) D163 K165 N168 D182 T200
Catalytic site (residue number reindexed from 1) D119 K121 N124 D138 T156
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:4x7q, PDBe:4x7q, PDBj:4x7q
PDBsum4x7q
PubMed25575657
UniProtQ9P1W9|PIM2_HUMAN Serine/threonine-protein kinase pim-2 (Gene Name=PIM2)

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