Structure of PDB 5is8 Chain A Binding Site BS01

Receptor Information
>5is8 Chain A (length=353) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGC
GSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVE
EVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVH
LAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTF
DIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDV
AFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIAN
KRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYTGTTPSPPPGSHYTSPS
ENM
Ligand information
Ligand ID6D1
InChIInChI=1S/C16H24ClN7O5/c17-2-4-23(3-1-8(18)16(27)28)5-9-11(25)12(26)15(29-9)24-7-22-10-13(19)20-6-21-14(10)24/h6-9,11-12,15,25-26H,1-5,18H2,(H,27,28)(H2,19,20,21)/t8-,9+,11+,12+,15+/m0/s1
InChIKeyHTQOMKNFDALONB-OPYVMVOTSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[CH](CCN(CCCl)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
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)CCCl)O)O)N
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O)O)N)CCCl)O)O)N
ACDLabs 12.01NC(C(=O)O)CCN(CCCl)CC1OC(C(O)C1O)n2cnc3c2ncnc3N
CACTVS 3.385N[C@@H](CCN(CCCl)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
FormulaC16 H24 Cl N7 O5
Name5'-{[(3S)-3-amino-3-carboxypropyl](2-chloroethyl)amino}-5'-deoxyadenosine
ChEMBL
DrugBank
ZINC
PDB chain5is8 Chain A Residue 601 [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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PDB5is8 Crystal structure of mouse CARM1 in complex with inhibitor SA0271
Resolution2.709 Å
Binding residue
(original residue number in PDB)		Y150 F151 Y154 M163 R169 G193 C194 I198 E215 A216 E258 M269 S272
Binding residue
(residue number reindexed from 1)		Y6 F7 Y10 M19 R25 G49 C50 I54 E71 A72 E114 M125 S128
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D166 E258 E267 H415
Catalytic site (residue number reindexed from 1) D22 E114 E123 H271
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:5is8, PDBe:5is8, PDBj:5is8
PDBsum5is8
PubMed
UniProtQ9WVG6|CARM1_MOUSE Histone-arginine methyltransferase CARM1 (Gene Name=Carm1)

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