Structure of PDB 3ai9 Chain X Binding Site BS01

Receptor Information
>3ai9 Chain X (length=211) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMASMREFIFKANKTITSSDINLKDLPGSCGRLDLLCRCVSDAFFLSH
DIRRDVVFYAVLYGQPNPPVCIKFVGSELKKVSPDERNIAIFIKKALKKF
EELDEEQRKDWNQSTPGIYVRRLGFRNLVLEKLEEGKNIYYLHMNGEDVE
NVDIENPVFIIGDHIGIGEEDERFLDEIKAKRISLSPLELHANHCMTMMH
NVLDKKRICEI
Ligand information
Ligand IDSAM
InChIInChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain3ai9 Chain X Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ai9 Crystal structure of Mj1640/DUF358 protein reveals a putative SPOUT-class RNA methyltransferase
Resolution1.55 Å
Binding residue
(original residue number in PDB)		L136 H137 M138 G156 D157 H158 L179 S180 L182 E183 L184 A186 C189
Binding residue
(residue number reindexed from 1)		L142 H143 M144 G162 D163 H164 L185 S186 L188 E189 L190 A192 C195
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.257: tRNA (pseudouridine(54)-N(1))-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008175 tRNA methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
Biological Process
GO:0008033 tRNA processing
GO:0030488 tRNA methylation
GO:0032259 methylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ai9, PDBe:3ai9, PDBj:3ai9
PDBsum3ai9
PubMed21098051
UniProtQ59034|TRMY_METJA tRNA (pseudouridine(54)-N(1))-methyltransferase (Gene Name=trmY)

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