Structure of PDB 3krj Chain A Binding Site BS01

Receptor Information
>3krj Chain A (length=304) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKYQVRWKIIESYEGNSYTFIDPTQLPYNEKWEFPRNNLQFGKTLGAGAF
GKVVEATAFGLGKEDAVLKVAVKMLKSTAHADEKEALMSELKIMSHLGQH
ENIVNLLGACTHGGPVLVITEYCCYGDLLNFLRRKRPPGQLSSRDLLHFS
SQVAQGMAFLASKNCIHRDVAARNVLLTNGHVAKIGDFGLARDIMNDSNY
IVKGARLPVKWMAPESIFDCVYTVQSDVWSYGILLWEIFSLGLNPYPGIL
VNSKFYKLVKDGYQMAQPAFAPKNIYSIMQACWALEPTHRPTFQQICSFL
QEQA
Ligand information
Ligand IDKRJ
InChIInChI=1S/C22H25N5O/c23-13-18-14-25-21(26-18)22(28)27-20-7-6-17(15-8-10-24-11-9-15)12-19(20)16-4-2-1-3-5-16/h4,6-7,12,14-15,24H,1-3,5,8-11H2,(H,25,26)(H,27,28)
InChIKeyXPCQXAQALLRVJQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352O=C(Nc1ccc(cc1C2=CCCCC2)C3CCNCC3)c4[nH]cc(n4)C#N
OpenEye OEToolkits 1.7.0c1cc(c(cc1C2CCNCC2)C3=CCCCC3)NC(=O)c4[nH]cc(n4)C#N
FormulaC22 H25 N5 O
Name4-cyano-N-(2-cyclohex-1-en-1-yl-4-piperidin-4-ylphenyl)-1H-imidazole-2-carboxamide
ChEMBLCHEMBL257154
DrugBank
ZINCZINC000029046735
PDB chain3krj Chain A Residue 923 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3krj Optimization of a Potent Class of Arylamide Colony-Stimulating Factor-1 Receptor Inhibitors Leading to Anti-inflammatory Clinical Candidate 4-Cyano-N-[2-(1-cyclohexen-1-yl)-4-[1-[(dimethylamino)acetyl]-4-piperidinyl]phenyl]-1H-imidazole-2-carboxamide (JNJ-28312141).
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A614 Y665 C666 G669 D670 L785 F797 R801
Binding residue
(residue number reindexed from 1)		A71 Y122 C123 G126 D127 L176 F188 R192
Annotation score1
Binding affinityMOAD: ic50=1.1nM
PDBbind-CN: -logKd/Ki=8.96,IC50=1.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D778 A780 R782 N783 D796 N805
Catalytic site (residue number reindexed from 1) D169 A171 R173 N174 D187 N196
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0004714 transmembrane receptor protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007169 cell surface receptor protein tyrosine kinase signaling pathway

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Molecular Function
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Biological Process
External links
PDB RCSB:3krj, PDBe:3krj, PDBj:3krj
PDBsum3krj
PubMed22039836
UniProtP07333|CSF1R_HUMAN Macrophage colony-stimulating factor 1 receptor (Gene Name=CSF1R);
P11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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