Structure of PDB 4xeo Chain A Binding Site BS01

Receptor Information
>4xeo Chain A (length=384) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLTASEIRQRFIDFFKRNEHTYVHSSATIPLDDPTLLFANAGMNQFKPIF
LNTIDPSHPMAKLSRAANTQKCIRAGGKHNLDDVGKDVYHHTFFEMLGSW
SFGDYFKELACKMALELLTQEFGIPIERLYVTYFGGDEAAGLEADLECKQ
IWQNLGLDDTKILPGNMKDNFWEMGDTGPCGPCSEIHYDRIGGRDAAHLV
NQDDPNVLEIWNLVFIQYNREADGILKPLPKKSIDTGMGLERLVSVLQNK
MSNYDTDLFVPYFEAIQKGTGARPYTGKVGAEDADGIDMAYRVLADHART
ITVALADGGRPDNTGRGYVLRRILHRAVRYAHEKLNASRGFFATLVDVVV
QSLGDAFPELKKDPDMVKDIINEEEVQFLKTLSR
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 chain4xeo Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xeo Crystal structure of human AlaRS catalytic domain with R329H mutation
Resolution1.38 Å
Binding residue
(original residue number in PDB)		R77 H95 F98 M100 W176 E213 I214 N216 V218 D239 G241 G243
Binding residue
(residue number reindexed from 1)		R74 H91 F94 M96 W172 E209 I210 N212 V214 D235 G237 G239
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:4xeo, PDBe:4xeo, PDBj:4xeo
PDBsum4xeo
PubMed
UniProtP49588|SYAC_HUMAN Alanine--tRNA ligase, cytoplasmic (Gene Name=AARS1)

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