Structure of PDB 5knn Chain D Binding Site BS01

Receptor Information
>5knn Chain D (length=447) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLTASEIRQRFIDFFKRNEHTYVHSSATIPLDDPTLLFANAGMNQFKPIF
LNTIDPSHPMAKLSRAANTQKCIRAGGKHNDLDDVGKDVYHHTFFEMLGS
WSFGDYFKELACKMALELLTQEFGIPIERLYVTYFGGDEAAGLEADLECK
QIWQNLGLDDTKILPGNMKDNFWEMGDTGPCGPCSEIHYDRIGGRDAAHL
VNQDDPNVLEIWNLVFIQYNREADGILKPLPKKSIDTGMGLERLVSVLQN
KMSNYDTDLFVPYFEAIQKGTGARPYTGKVGAEDADGIDMAYRVLADHAR
TITVALADGGRPDNTGRGYVLRRILRRAVRYAHEKLNASRGFFATLVDVV
VQSLGDAFPELKKDPDMVKDIINEEEVQFLKTLSRGRRILDRKIQSLGDS
KTIPGDTAWLLYDTYGFPVDLTGLIAEEKGLVVDMDGFEEERKLAQL
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 chain5knn Chain D Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5knn Evolutionary Gain of Alanine Mischarging to Noncognate tRNAs with a G4:U69 Base Pair.
Resolution2.68 Å
Binding residue
(original residue number in PDB)		R77 D84 H95 F98 M100 W176 E213 I214 N216 V218 D239 T240 G241 G243 R246
Binding residue
(residue number reindexed from 1)		R74 D81 H92 F95 M97 W173 E210 I211 N213 V215 D236 T237 G238 G240 R243
Annotation score2
Enzymatic activity
Enzyme Commision number 6.1.1.7: alanine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003676 nucleic acid binding
GO:0004813 alanine-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006419 alanyl-tRNA aminoacylation
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:5knn, PDBe:5knn, PDBj:5knn
PDBsum5knn
PubMed27622773
UniProtP49588|SYAC_HUMAN Alanine--tRNA ligase, cytoplasmic (Gene Name=AARS1)

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