Structure of PDB 7p84 Chain C Binding Site BS03

Receptor Information
>7p84 Chain C (length=408) Species: 243232 (Methanocaldococcus jannaschii DSM 2661) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMRNIIVKKLDVEPIEERPTEIVERKGLGHPDSICDGIAESVSRALCKM
YMEKFGTILHHNTDQVELVGGHAYPKFGGGVMVSPIYILLSGRATMEILD
KEKNEVIKLPVGTTAVKAAKEYLKKVLRNVDVDKDVIIDCRIGQGSMDAV
DVFERQKNEVPLANDTSFGVGYAPLSTTERLVLETERFLNSDELKNEIPA
VGEDIKVMGLREGKKITLTIAMAVVDRYVKNIEEYKEVIEKVRKKVEDLA
KKIADGYEVEIHINTADDYERESVYLTVTGTSAEMGDDGSVGRGNRVNGL
ITPFRPMSMEAASGKNPVNHVGKIYNILANLIANDIAKLEGVKECYVRIL
SQAGKPINEPKALDIEIITEDSYDIKDIEPKAKEIANKWLDNIMEVQKMI
VEGKVTTF
Ligand information
Ligand IDEU9
InChIInChI=1S/C21H25N7O7S/c22-12(21(31)32)5-6-36(7-11-3-1-2-4-13(11)28(33)34)8-14-16(29)17(30)20(35-14)27-10-26-15-18(23)24-9-25-19(15)27/h1-4,9-10,12,14,16-17,20,29-30H,5-8,22H2,(H2-,23,24,25,31,32)/p+1/t12-,14-,16-,17-,20-,36-/m1/s1
InChIKeyUTGYKEAAXXLVQJ-OUPAZNFWSA-O
SMILES
SoftwareSMILES
CACTVS 3.385N[CH](CC[S+](C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)Cc4ccccc4[N](=O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C[S+](CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N(=O)=O
CACTVS 3.385N[C@H](CC[S@@+](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)Cc4ccccc4[N](=O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C[S+](CC[C@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N(=O)=O
FormulaC21 H26 N7 O7 S
Name[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3R)-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-[(2-nitrophenyl)methyl]sulfanium
ChEMBL
DrugBank
ZINC
PDB chain7p84 Chain C Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7p84 Visible-Light Removable Photocaging Groups Accepted by MjMAT Variant: Structural Basis and Compatibility with DNA and RNA Methyltransferases.
Resolution2.054 Å
Binding residue
(original residue number in PDB)		H29 D202 K204 Y273 S280 D285
Binding residue
(residue number reindexed from 1)		H31 D204 K206 Y275 S282 D287
Annotation score3
Enzymatic activity
Enzyme Commision number 2.5.1.6: methionine adenosyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004478 methionine adenosyltransferase activity
GO:0005524 ATP binding
GO:0016740 transferase activity
Biological Process
GO:0006556 S-adenosylmethionine biosynthetic process
GO:0006730 one-carbon metabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7p84, PDBe:7p84, PDBj:7p84
PDBsum7p84
PubMed34606675
UniProtQ58605|METK_METJA S-adenosylmethionine synthase (Gene Name=mat)

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