Structure of PDB 3wqy Chain A Binding Site BS02

Receptor Information
>3wqy Chain A (length=905) Species: 224325 (Archaeoglobus fulgidus DSM 4304) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLDEEYLDITFLTENGFVRKRCPKCGKHFWTADPEREICGDPPCESYSFI
GNPVFKKPFELDEMREYYLNFFERRGHGRIERYPVVARWRTDIYLTIASI
ADFQPFVTSGVAPPPANPLTISQPCIRLDDLDSVGRTGRHLTLFEMMAHH
AFNYPGKEIYWKNETVAYCTELLNELGVKKEDIVYKEEPWAGGGNAGPCL
EAIVGGLEVATLVFMNLEEHPEGDIEIKGARYRKMDNYIVDTGYGLERFV
WASKGTPTVYDAIFPEVVDTIIDNSNVSFNREDERVRRIVAESSKLAGIM
GELRGERLNQLRKSVADTVGVSVEELEGIVVPLEKVYSLADHTRCILFML
GDGLVPSNAGAGYLARLMIRRSLRLAEELELGLDLYDLVEMHKKILGFEF
DVPLSTVQEILELEKERYRTTVSKGTRLVERLVERKKKLEKDDLIELYDS
HGIPVELAVGIAAEKGAEVEMPKDIYAELAKRHSKAEKVQEKKITLQNEY
PATEKLYYDDPTLLEFEAEVIGVEGDFVILNRSAFYPESGGQDNDVGYLI
ANGGKFEVVDVLEADGVVLHVVKGAKPEVGTKVKGVIDSDVRWRHMRHHS
ATHVLLYSLQKVLGNHVWQAGARKEFSKARLDVTHFRRPSEEEIKEIEML
ANREILANKPIKWEWMDRIEAERKFGFRLYQGGVPPGRKIRVVQVGDDVQ
ACGGTHCRSTGEIGMLKILKVESIQDGVIRFEFAAGEAAIEAVEEMERLL
REASSILRVEPAKLPKTVERFFEEWKDQRKEIERLKSVIADLWADILMER
AEEFDSMKVVAEVVDADMQALQKLAERLAEKGAVGCLMAKGEGKVFVVTF
SGQKYDARELLREIGRVAKGSGGGRKDVAQGAVQQLLDREEMLDVIFRFL
SEHEG
Ligand information
Ligand IDA5A
InChIInChI=1S/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
InChIKeyCWWYMWDIYBJVLP-YTMOPEAISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N
CACTVS 3.341C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N
CACTVS 3.341C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C
FormulaC13 H19 N7 O7 S
Name'5'-O-(N-(L-ALANYL)-SULFAMOYL)ADENOSINE
ChEMBLCHEMBL1163065
DrugBankDB03376
ZINC
PDB chain3wqy Chain A Residue 1001 [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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PDB3wqy The selective tRNA aminoacylation mechanism based on a single G.U pair
Resolution3.3 Å
Binding residue
(original residue number in PDB)		R128 H141 L142 F145 M147 W191 E209 A211 T212 D242 G244 G246 R249
Binding residue
(residue number reindexed from 1)		R127 H140 L141 F144 M146 W190 E208 A210 T211 D241 G243 G245 R248
Annotation score2
Enzymatic activity
Enzyme Commision number 6.1.1.7: alanine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000049 tRNA binding
GO:0000166 nucleotide binding
GO:0002161 aminoacyl-tRNA editing activity
GO:0003676 nucleic acid binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004813 alanine-tRNA ligase activity
GO:0005524 ATP binding
GO:0008270 zinc ion binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0006412 translation
GO:0006419 alanyl-tRNA aminoacylation
GO:0043039 tRNA aminoacylation
GO:0106074 aminoacyl-tRNA metabolism involved in translational fidelity
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:3wqy, PDBe:3wqy, PDBj:3wqy
PDBsum3wqy
PubMed24919148
UniProtO28029|SYA_ARCFU Alanine--tRNA ligase (Gene Name=alaS)

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