Structure of PDB 5myv Chain A Binding Site BS01

Receptor Information
>5myv Chain A (length=352) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YHPVKIGDLFNGRYHVIRKLGWGHFSTVWLCWDMQGKRFVAMKVVKSAQH
YTETALDEIKLLKCVRESDPSDPNKDMVVQLIDDFKISGMNGIHVCMVFE
VLGHHLLKWIIKSNYQGLPVRCVKSIIRQVLQGLDYLHSKCKIIHTDIKP
ENILMCVDDAYVRRMAAEATEWQKLLVNPLDPRNADKIRVKIADLGNACW
VHKHFTEDIQTRQYRSIEVLIGAGYSTPADIWSTACMAFELATGDYLFEP
HSGEDYSRDEDHIAHIIELLGSIPRHFALSGKYSREFFNRRGELRHITKL
KPWSLFDVLVEKYGWPHEDAAQFTDFLIPMLEMVPEKRASAGECLRHPWL
NS
Ligand information
Ligand IDW4A
InChIInChI=1S/C18H20F3N3O2/c1-12-3-6-16(26-12)17(25)22-14-11-13(18(19,20)21)4-5-15(14)24-9-7-23(2)8-10-24/h3-6,11H,7-10H2,1-2H3,(H,22,25)
InChIKeySTWLHUZLPCVTAS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2ccc(cc2NC(=O)c3oc(C)cc3)C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1ccc(o1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)C(F)(F)F
FormulaC18 H20 F3 N3 O2
Name5-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000009616921
PDB chain5myv Chain A Residue 716 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5myv Development of Potent, Selective SRPK1 Inhibitors as Potential Topical Therapeutics for Neovascular Eye Disease.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L98 F177 V179 L180 G181 H182
Binding residue
(residue number reindexed from 1)		L20 F99 V101 L102 G103 H104
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.51,IC50=31nM
Enzymatic activity
Catalytic site (original residue number in PDB) D225
Catalytic site (residue number reindexed from 1) D147
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5myv, PDBe:5myv, PDBj:5myv
PDBsum5myv
PubMed28135068
UniProtP78362|SRPK2_HUMAN SRSF protein kinase 2 (Gene Name=SRPK2)

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