Structure of PDB 6izq Chain A Binding Site BS01

Receptor Information
>6izq Chain A (length=332) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCG
SGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEE
VSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHL
APFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFD
IRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVA
FIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANK
RQSYDISIVAQVDQTGSKSSNLLDLKNPFFRY
Ligand information
Ligand IDXJ2
InChIInChI=1S/C14H22N2O/c1-15-9-14(17)11-16-8-4-7-12-5-2-3-6-13(12)10-16/h2-3,5-6,14-15,17H,4,7-11H2,1H3/t14-/m1/s1
InChIKeyYEILCWAUDAOYQR-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CNC[C@H](CN1CCCc2ccccc2C1)O
CACTVS 3.385CNC[C@@H](O)CN1CCCc2ccccc2C1
OpenEye OEToolkits 2.0.6CNCC(CN1CCCc2ccccc2C1)O
CACTVS 3.385CNC[CH](O)CN1CCCc2ccccc2C1
FormulaC14 H22 N2 O
Name(2R)-1-(methylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol
ChEMBL
DrugBank
ZINC
PDB chain6izq Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6izq Design and Synthesis of Potent, Selective Inhibitors of Protein Arginine Methyltransferase 4 against Acute Myeloid Leukemia.
Resolution2.449 Å
Binding residue
(original residue number in PDB)		F152 Y153 Q158 M162 E257 M259 Y261 E266 M268 H414 W415
Binding residue
(residue number reindexed from 1)		F8 Y9 Q14 M18 E113 M115 Y117 E122 M124 H270 W271
Annotation score1
Binding affinityMOAD: ic50=3.19uM
PDBbind-CN: -logKd/Ki=5.50,IC50=3.19uM
BindingDB: IC50=3190nM
Enzymatic activity
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:6izq, PDBe:6izq, PDBj:6izq
PDBsum6izq
PubMed31117515
UniProtQ86X55|CARM1_HUMAN Histone-arginine methyltransferase CARM1 (Gene Name=CARM1)

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