Structure of PDB 5u4x Chain C Binding Site BS02

Receptor Information
>5u4x Chain C (length=330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGS
GILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEV
SLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLA
PFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDI
RILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAF
IGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKR
QSYDISIVAQVDQTGSKSSNLLDLKNPFFR
Ligand information
Ligand ID7VM
InChIInChI=1S/C28H34N4O2/c1-29-15-18-32-16-12-23(13-17-32)27-19-22(11-14-30-27)21-31(2)28(33)24-7-6-10-26(20-24)34-25-8-4-3-5-9-25/h3-11,14,19-20,23,29H,12-13,15-18,21H2,1-2H3
InChIKeyVUIITYLFSAXKIQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CNCCN1CCC(CC1)c2cc(ccn2)CN(C)C(=O)c3cccc(c3)Oc4ccccc4
CACTVS 3.385CNCCN1CCC(CC1)c2cc(CN(C)C(=O)c3cccc(Oc4ccccc4)c3)ccn2
ACDLabs 12.01C1CN(CCC1c2nccc(c2)CN(C)C(c4cc(Oc3ccccc3)ccc4)=O)CCNC
FormulaC28 H34 N4 O2
NameN-methyl-N-[(2-{1-[2-(methylamino)ethyl]piperidin-4-yl}pyridin-4-yl)methyl]-3-phenoxybenzamide
ChEMBLCHEMBL4559961
DrugBank
ZINCZINC000584905460
PDB chain5u4x Chain C Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5u4x TP-064, a potent and selective small molecule inhibitor of PRMT4 for multiple myeloma.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		Y150 F153 Y154 M163 E258 M260 Y262 N266 E267 H415 Q447 K471 P473 F475
Binding residue
(residue number reindexed from 1)		Y4 F7 Y8 M17 E112 M114 Y116 N120 E121 H269 Q301 K325 P327 F329
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D166 E258 E267 H415
Catalytic site (residue number reindexed from 1) D20 E112 E121 H269
Enzyme Commision number 2.1.1.319: type I protein arginine methyltransferase.
Gene Ontology
Molecular Function
GO:0016274 protein-arginine N-methyltransferase activity
Biological Process
GO:0018216 peptidyl-arginine methylation

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Molecular Function
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Biological Process
External links
PDB RCSB:5u4x, PDBe:5u4x, PDBj:5u4x
PDBsum5u4x
PubMed29719619
UniProtQ86X55|CARM1_HUMAN Histone-arginine methyltransferase CARM1 (Gene Name=CARM1)

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