Structure of PDB 5isc Chain B Binding Site BS01

Receptor Information
>5isc Chain B (length=342) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFK
DKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDR
IVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGN
MFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEY
FRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLV
HGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTL
SGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRY
Ligand information
Ligand ID6D0
InChIInChI=1S/C17H24BrN7O6/c18-3-8(26)4-24(2-1-9(19)17(29)30)5-10-12(27)13(28)16(31-10)25-7-23-11-14(20)21-6-22-15(11)25/h6-7,9-10,12-13,16,27-28H,1-5,19H2,(H,29,30)(H2,20,21,22)/t9-,10+,12+,13+,16+/m0/s1
InChIKeyDHRFKRQEQCVPMB-UOYPZJKHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[C@@H](CCN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)CC(=O)CBr)C(O)=O
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O)O)N)CC(=O)CBr)O)O)N
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CC[C@@H](C(=O)O)N)CC(=O)CBr)O)O)N
ACDLabs 12.01O=C(O)C(CCN(CC(CBr)=O)CC3OC(n1cnc2c(N)ncnc12)C(C3O)O)N
CACTVS 3.385N[CH](CCN(C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)CC(=O)CBr)C(O)=O
FormulaC17 H24 Br N7 O6
Name5'-{[(3S)-3-amino-3-carboxypropyl](3-bromo-2-oxopropyl)amino}-5'-deoxyadenosine
ChEMBL
DrugBank
ZINC
PDB chain5isc Chain B Residue 501 [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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PDB5isc Crystal structure of mouse CARM1 in complex with inhibitor SA0491
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Y154 M163 R169 G193 C194 E215 A216 E258 M260 M269
Binding residue
(residue number reindexed from 1)		Y19 M28 R34 G58 C59 E80 A81 E123 M125 M134
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D166 E258 E267 H415
Catalytic site (residue number reindexed from 1) D31 E123 E132 H280
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:5isc, PDBe:5isc, PDBj:5isc
PDBsum5isc
PubMed
UniProtQ9WVG6|CARM1_MOUSE Histone-arginine methyltransferase CARM1 (Gene Name=Carm1)

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