Structure of PDB 5mxx Chain A Binding Site BS01

Receptor Information
>5mxx Chain A (length=361) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QEDPNDYCKGGYHLVKIGDLFNGRYHVIRKLGWGHFSTVWLSWDIQGKKF
VAMKVVKSAEHYTETALDEIRLLKSVRNSDPNDPNREMVVQLLDDFKISG
VNGTHICMVFEVLGHHLLKWIIKSNYQGLPLPCVKKIIQQVLQGLDYLHT
KCRITHTDIKPENILLSVNEQYIRRLAAEATENFLVNPLEPKNAEKLKVK
IADLGNACWVHKHFTEDIQTRQYRSLEVLIGSGYNTPADIWSTACMAFEL
ATGDYLFEPHSGEEYTRDEDHIALIIELLGKVPRKLIVAGKYSKEFFTKK
GDLKHITKLKPWGLFEVLVEKYEWSQEEAAGFTDFLLPMLELIPEKRATA
AECLRHPWLNS
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 chain5mxx Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5mxx Development of Potent, Selective SRPK1 Inhibitors as Potential Topical Therapeutics for Neovascular Eye Disease.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		L86 A107 F165 V167 L168 G169 H170 L220 Y227
Binding residue
(residue number reindexed from 1)		L31 A52 F110 V112 L113 G114 H115 L165 Y172
Annotation score1
Binding affinityMOAD: ic50=31nM
PDBbind-CN: -logKd/Ki=7.51,IC50=31nM
BindingDB: IC50=31nM
Enzymatic activity
Catalytic site (original residue number in PDB) D213
Catalytic site (residue number reindexed from 1) D158
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
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Biological Process
External links
PDB RCSB:5mxx, PDBe:5mxx, PDBj:5mxx
PDBsum5mxx
PubMed28135068
UniProtQ96SB4|SRPK1_HUMAN SRSF protein kinase 1 (Gene Name=SRPK1)

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