Structure of PDB 2jg3 Chain A Binding Site BS03

Receptor Information
>2jg3 Chain A (length=391) Species: 271 (Thermus aquaticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPPEVVDFMVSLAEAPRGGRVLEPACAHGPFLRAFREAHGTAYRFVGVEI
DPKALDLPPWAEGILADFLLWEPGEAFDLILGNPPYGIVGEASKYPIHVF
KAVKDLYKKAFSTWKGKYNLYGAFLEKAVRLLKPGGVLVFVVPATWLVLE
DFALLREFLAREGKTSVYYLGEVFPQKKVSAVVIRFQKSGKGLSLWDTQE
SESGFTPILWAEYPHWEGEIIRFETEETRKLEISGMPLGDLFHIRFAARS
PEFKKHPAVRKEPGPGLVPVLTGRNLKPGWVDYEKNHSGLWMPKERAKEL
RDFYATPHLVVAHTKGTRVVAAWDERAYPWREEFHLLPKEGVRLDPSSLV
QWLNSEAMQKHVRTLYRDFVPHLTLRMLERLPVRREYGFHT
Ligand information
Ligand IDBA2
InChIInChI=1S/C26H42N10O5S/c1-2-28-11-15-20(38)21(39)24(41-15)36-23-19(22(27)31-13-32-23)34-25(36)30-10-6-5-9-29-17(37)8-4-3-7-16-18-14(12-42-16)33-26(40)35-18/h13-16,18,20-21,24,28,38-39H,2-12H2,1H3,(H,29,37)(H,30,34)(H2,27,31,32)(H2,33,35,40)/t14-,15+,16-,18-,20+,21+,24+/m0/s1
InChIKeyGZOCMSGHLSHCGU-DGWADGOTSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCNC[CH]1O[CH]([CH](O)[CH]1O)n2c(NCCCCNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)nc5c(N)ncnc25
ACDLabs 10.04O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCNc3nc5c(ncnc5n3C4OC(CNCC)C(O)C4O)N
CACTVS 3.341CCNC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(NCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc5c(N)ncnc25
OpenEye OEToolkits 1.5.0CCNCC1C(C(C(O1)n2c3c(c(ncn3)N)nc2NCCCCNC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)O
OpenEye OEToolkits 1.5.0CCNC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c3c(c(ncn3)N)nc2NCCCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)O
FormulaC26 H42 N10 O5 S
Name5'-DEOXY-5'-(ETHYLAMINO)-8-{[4-({5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOYL}AMINO)BUTYL]AMINO}ADENOSINE
ChEMBL
DrugBank
ZINCZINC000058632279
PDB chain2jg3 Chain A Residue 1415 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jg3 Quantitative Labeling of Long Plasmid DNA with Nanometer Precision.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A47 E71 I72 D89 F90 N105 P107 F146
Binding residue
(residue number reindexed from 1)		A25 E49 I50 D67 F68 N83 P85 F124
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N105 P106 Y108 F196
Catalytic site (residue number reindexed from 1) N83 P84 Y86 F174
Enzyme Commision number 2.1.1.72: site-specific DNA-methyltransferase (adenine-specific).
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0003677 DNA binding
GO:0008168 methyltransferase activity
GO:0009007 site-specific DNA-methyltransferase (adenine-specific) activity
Biological Process
GO:0006304 DNA modification
GO:0009307 DNA restriction-modification system
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2jg3, PDBe:2jg3, PDBj:2jg3
PDBsum2jg3
PubMed17654629
UniProtP14385|MTTA_THEAQ Type II methyltransferase M.TaqI (Gene Name=taqIM)

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