Structure of PDB 3r04 Chain A Binding Site BS01

Receptor Information
>3r04 Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGT
RVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFIT
ERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKL
IDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYD
MVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEI
QNHPWMQDVLLPQETAEIHLH
Ligand information
Ligand IDUNQ
InChIInChI=1S/C19H20N4O3/c20-13-2-4-14(5-3-13)22-18-10-21-9-15(23-18)11-1-6-16-12(7-11)8-17(26-16)19(24)25/h1,6-10,13-14H,2-5,20H2,(H,22,23)(H,24,25)/t13-,14-
InChIKeySEAHTYRLTWEUCM-HDJSIYSDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370N[CH]1CC[CH](CC1)Nc2cncc(n2)c3ccc4oc(cc4c3)C(O)=O
CACTVS 3.370N[C@H]1CC[C@@H](CC1)Nc2cncc(n2)c3ccc4oc(cc4c3)C(O)=O
OpenEye OEToolkits 1.7.0c1cc2c(cc1c3cncc(n3)NC4CCC(CC4)N)cc(o2)C(=O)O
ACDLabs 12.01O=C(O)c2oc1ccc(cc1c2)c4nc(NC3CCC(N)CC3)cnc4
FormulaC19 H20 N4 O3
Name5-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}-1-benzofuran-2-carboxylic acid
ChEMBLCHEMBL1782513
DrugBank
ZINCZINC000101419191
PDB chain3r04 Chain A Residue 555 [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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PDB3r04 The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L44 A65 K67 I104 L120 E121 R122 D128 L174 I185 D186
Binding residue
(residue number reindexed from 1)		L10 A31 K33 I70 L86 E87 R88 D94 L140 I151 D152
Annotation score1
Binding affinityMOAD: ic50=0.12uM
PDBbind-CN: -logKd/Ki=6.92,IC50=0.12uM
BindingDB: IC50=120nM
Enzymatic activity
Catalytic site (original residue number in PDB) D167 K169 N172 D186 L193 T204
Catalytic site (residue number reindexed from 1) D133 K135 N138 D152 L159 T170
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:0008134 transcription factor binding
GO:0030145 manganese ion binding
GO:0043024 ribosomal small subunit binding
GO:0044024 histone H2AS1 kinase activity
GO:0046872 metal ion binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0006915 apoptotic process
GO:0016310 phosphorylation
GO:0022898 regulation of transmembrane transporter activity
GO:0043066 negative regulation of apoptotic process
GO:0043433 negative regulation of DNA-binding transcription factor activity
GO:0045824 negative regulation of innate immune response
GO:0045893 positive regulation of DNA-templated transcription
GO:0046777 protein autophosphorylation
GO:0050821 protein stabilization
GO:0060045 positive regulation of cardiac muscle cell proliferation
GO:0070561 vitamin D receptor signaling pathway
GO:0071346 cellular response to type II interferon
GO:0090336 positive regulation of brown fat cell differentiation
GO:1902033 regulation of hematopoietic stem cell proliferation
GO:1904263 positive regulation of TORC1 signaling
GO:1905062 positive regulation of cardioblast proliferation
GO:1990748 cellular detoxification
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005730 nucleolus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3r04, PDBe:3r04, PDBj:3r04
PDBsum3r04
PubMed21507633
UniProtP11309|PIM1_HUMAN Serine/threonine-protein kinase pim-1 (Gene Name=PIM1)

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