Structure of PDB 4wrs Chain A Binding Site BS01

Receptor Information
>4wrs Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPN
GTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDF
ITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGEL
KLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILL
YDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFE
EIQNHPWMQDVLLPQETAEIHLH
Ligand information
Ligand ID3U1
InChIInChI=1S/C24H21F2N5O/c25-16-2-1-3-17(26)22(16)14-4-5-18-15(10-14)23(31-30-18)19-11-28-13-21(29-19)32-20-12-27-9-8-24(20)6-7-24/h1-5,10-11,13,20,27H,6-9,12H2,(H,30,31)/t20-/m0/s1
InChIKeyFCGLYPSBPNFQRF-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c(c(c1)F)c2ccc3c(c2)c(n[nH]3)c4cncc(n4)O[C@H]5CNCCC56CC6)F
ACDLabs 12.01Fc6cccc(F)c6c1cc2c(cc1)nnc2c5nc(OC4C3(CC3)CCNC4)cnc5
CACTVS 3.385Fc1cccc(F)c1c2ccc3[nH]nc(c4cncc(O[CH]5CNCCC56CC6)n4)c3c2
CACTVS 3.385Fc1cccc(F)c1c2ccc3[nH]nc(c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2
OpenEye OEToolkits 1.9.2c1cc(c(c(c1)F)c2ccc3c(c2)c(n[nH]3)c4cncc(n4)OC5CNCCC56CC6)F
FormulaC24 H21 F2 N5 O
Name3-{6-[(4R)-6-azaspiro[2.5]oct-4-yloxy]pyrazin-2-yl}-5-(2,6-difluorophenyl)-1H-indazole
ChEMBLCHEMBL3393706
DrugBank
ZINCZINC000150136037
PDB chain4wrs Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wrs The discovery of novel 3-(pyrazin-2-yl)-1H-indazoles as potent pan-Pim kinase inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L44 G45 F49 A65 E121 R122 V126 D128 E171 L174 I185
Binding residue
(residue number reindexed from 1)		L12 G13 F17 A33 E89 R90 V94 D96 E139 L142 I153
Annotation score1
Binding affinityMOAD: ic50=0.4nM
PDBbind-CN: -logKd/Ki=9.40,IC50=0.4nM
BindingDB: IC50=0.400000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D167 K169 N172 D186 L193 T204
Catalytic site (residue number reindexed from 1) D135 K137 N140 D154 L161 T172
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:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0043066 negative regulation of apoptotic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4wrs, PDBe:4wrs, PDBj:4wrs
PDBsum4wrs
PubMed25597005
UniProtP11309|PIM1_HUMAN Serine/threonine-protein kinase pim-1 (Gene Name=PIM1)

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