Structure of PDB 5my8 Chain A Binding Site BS01

Receptor Information
>5my8 Chain A (length=355) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGGYHLVKIGDLFNGRYHVIRKLGWGHFSTVWLSWDIQGKKFVAMKVVKS
AEHYTETALDEIRLLKSVRNSDPNDPNREMVVQLLDDFKISGVNGTHICM
VFEVLGHHLLKWIIKSNYQGLPLPCVKKIIQQVLQGLDYLHTKCRIIHTD
IKPENILLSVNEQYIRRLAAEATEWQRFLVNPLEPKNAEKLKVKIADLGN
ACWVHKHFTEDIQTRQYRSLEVLIGSGYNTPADIWSTACMAFELATGDYL
FEPHSGEEYTRDEDHIALIIELLGKVPRKLIVAGKYSKEFFTKKGDLKHI
TKLKPWGLFEVLVEKYEWSQEEAAGFTDFLLPMLELIPEKRATAAECLRH
PWLNS
Ligand information
Ligand IDRXZ
InChIInChI=1S/C27H24F3N5O2/c28-27(29,30)20-4-5-23(35-15-13-34(14-16-35)18-21-3-1-2-10-32-21)22(17-20)33-26(36)25-7-6-24(37-25)19-8-11-31-12-9-19/h1-12,17H,13-16,18H2,(H,33,36)
InChIKeyVURLRACCOCGFDB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1ccc(N2CCN(CC2)Cc3ccccn3)c(NC(=O)c4oc(cc4)c5ccncc5)c1
OpenEye OEToolkits 2.0.6c1ccnc(c1)CN2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(o4)c5ccncc5)C(F)(F)F
FormulaC27 H24 F3 N5 O2
NameSPHINX31
ChEMBLCHEMBL5074274
DrugBank
ZINC
PDB chain5my8 Chain A Residue 724 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5my8 Development of Potent, Selective SRPK1 Inhibitors as Potential Topical Therapeutics for Neovascular Eye Disease.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		W88 S92 V94 A107 K109 F165 V167 L168 G169 H170 L220 V223 Y227 A496
Binding residue
(residue number reindexed from 1)		W25 S29 V31 A44 K46 F102 V104 L105 G106 H107 L157 V160 Y164 A196
Annotation score1
Binding affinityMOAD: Kd=72nM
PDBbind-CN: -logKd/Ki=7.14,Kd=72nM
BindingDB: IC50=3.18nM
Enzymatic activity
Catalytic site (original residue number in PDB) D213
Catalytic site (residue number reindexed from 1) D150
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5my8, PDBe:5my8, PDBj:5my8
PDBsum5my8
PubMed28135068
UniProtQ96SB4|SRPK1_HUMAN SRSF protein kinase 1 (Gene Name=SRPK1)

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