Structure of PDB 6jmf Chain A Binding Site BS01

Receptor Information
>6jmf Chain A (length=372) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVQKPLHEQLWYHGAIPRAEVAELLVHSGDFLVRESQGKQEYVLSVLWDG
LPRHFIIQSLDNLYRLEGEGFPSIPLLIDHLLSTQQPLTKKSGVVLHRAV
PKDKWVLNHEDLVLGEQIGRGNFGEVFSGRLRADNTLVAVKSCRETLPPD
LKAKFLQEARILKQYSHPNIVRLIGVCTQKQPIYIVMELVQGGDFLTFLR
TEGARLRVKTLLQMVGDAAAGMEYLESKCCIHRDLAARNCLVTEKNVLKI
SDFGMSREEADGVYAASGGLRQVPVKWTAPEALNYGRYSSESDVWSFGIL
LWETFSLGASPYPNLSNQQTREFVEKGGRLPCPELCPDAVFRLMEQCWAY
EPGQRPSFSTIYQELQSIRKRH
Ligand information
Ligand ID9FC
InChIInChI=1S/C20H24N6O/c1-12-5-4-6-14(9-12)24-20-15(18(23)27)10-13(11-21)19(26-20)25-17-8-3-2-7-16(17)22/h4-6,9-10,16-17H,2-3,7-8,22H2,1H3,(H2,23,27)(H2,24,25,26)/t16-,17+/m0/s1
InChIKeyXAMCCSYNPOEISO-DLBZAZTESA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cccc(Nc2nc(N[CH]3CCCC[CH]3N)c(cc2C(N)=O)C#N)c1
CACTVS 3.385Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(cc2C(N)=O)C#N)c1
ACDLabs 12.01c1(C(N)=O)cc(c(nc1Nc2cc(C)ccc2)NC3CCCCC3N)C#N
OpenEye OEToolkits 2.0.6Cc1cccc(c1)Nc2c(cc(c(n2)NC3CCCCC3N)C#N)C(=O)N
OpenEye OEToolkits 2.0.6Cc1cccc(c1)Nc2c(cc(c(n2)N[C@@H]3CCCC[C@@H]3N)C#N)C(=O)N
FormulaC20 H24 N6 O
Name6-{[(1R,2S)-2-aminocyclohexyl]amino}-5-cyano-2-[(3-methylphenyl)amino]pyridine-3-carboxamide
ChEMBLCHEMBL4457164
DrugBank
ZINC
PDB chain6jmf Chain A Residue 903 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jmf Discovery of Novel Pyrido-pyridazinone Derivatives as FER Tyrosine Kinase Inhibitors with Antitumor Activity.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I567 A588 K590 M636 E637 L638 V639 G642 R687 L690 S700 D701
Binding residue
(residue number reindexed from 1)		I118 A139 K141 M187 E188 L189 V190 G193 R238 L241 S251 D252
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D683 R687 N688 D701
Catalytic site (residue number reindexed from 1) D234 R238 N239 D252
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6jmf, PDBe:6jmf, PDBj:6jmf
PDBsum6jmf
PubMed31097992
UniProtP07332|FES_HUMAN Tyrosine-protein kinase Fes/Fps (Gene Name=FES)

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