Structure of PDB 5ise Chain B Binding Site BS01

Receptor Information
>5ise Chain B (length=343) 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
SGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYT
Ligand information
Ligand ID6D2
InChIInChI=1S/C18H30N10O5/c19-9(17(31)32)2-5-27(4-1-3-23-18(21)22)6-10-12(29)13(30)16(33-10)28-8-26-11-14(20)24-7-25-15(11)28/h7-10,12-13,16,29-30H,1-6,19H2,(H,31,32)(H2,20,24,25)(H4,21,22,23)/t9-,10+,12+,13+,16+/m0/s1
InChIKeyXBMZCXWGTKEJNB-UOYPZJKHSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(CN(CCC(C(O)=O)N)CC1C(O)C(O)C(O1)n3c2c(c(ncn2)N)nc3)CNC(=N)\N
OpenEye OEToolkits 2.0.4[H]/N=C(/N)\NCCCN(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385N[C@@H](CCN(CCCNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCNC(=N)N)CCC(C(=O)O)N)O)O)N
CACTVS 3.385N[CH](CCN(CCCNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
FormulaC18 H30 N10 O5
Name5'-{[(3S)-3-amino-3-carboxypropyl](3-carbamimidamidopropyl)amino}-5'-deoxyadenosine
ChEMBLCHEMBL1199364
DrugBank
ZINCZINC000049113375
PDB chain5ise 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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PDB5ise Crystal structure of mouse CARM1 in complex with SAH at 1.8 Angstroms resolution
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y150 F151 Y154 Q160 R169 G193 C194 I198 E215 A216 K242 V243 E244 E258 M260 E267 M269
Binding residue
(residue number reindexed from 1)		Y15 F16 Y19 Q25 R34 G58 C59 I63 E80 A81 K107 V108 E109 E123 M125 E132 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:5ise, PDBe:5ise, PDBj:5ise
PDBsum5ise
PubMed
UniProtQ9WVG6|CARM1_MOUSE Histone-arginine methyltransferase CARM1 (Gene Name=Carm1)

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