Structure of PDB 6c86 Chain A Binding Site BS01

Receptor Information
>6c86 Chain A (length=501) Species: 353152 (Cryptosporidium parvum Iowa II) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHYTDNRYKMMECIKDAGRPFYPHKFKISMSLPAYALKYGNVENGYIDKD
TTLSLSGRVTSIRSSSSKLIFYDIFCEEQKVQIIANIMEHDISTGEFSVS
HSEIRRGDVVGFTGFPGKSKRGELSLFSKSVVLLSPCYHMLPTAISGLKD
QEVRYRQRYLDLMLNEESRKVFKLRSRAIKYIRNYFDRLGFLEVETPMLN
MIYGGAAARPFITYHNELETQLYMRIAPELYLKQLIVGGLDKVYEIGKNF
RNEGIDLTHNPEFTAMEFYMAYADYYDLMDLTEELISGLVLEIHGSLKIP
YHPDGPEGKCIEIDFTTPWKRFSFVEEIESGLGEKLKRPLDSQENIDFMV
EMCEKHEIELPHPRTAAKLLDKLAGHFVETKCTNPSFIIDHPQTMSPLAK
WHREKPEMTERFELFVLGKELCNAYTELNEPLQQRKFFEQQADAKASGDV
EACPIDETFCLALEHGLPPTGGWGLGIDRLIMFLADKNNIKEVILFPAMR
N
Ligand information
Ligand IDKAA
InChIInChI=1S/C16H26N8O7S/c17-4-2-1-3-8(18)15(27)23-32(28,29)30-5-9-11(25)12(26)16(31-9)24-7-22-10-13(19)20-6-21-14(10)24/h6-9,11-12,16,25-26H,1-5,17-18H2,(H,23,27)(H2,19,20,21)/t8-,9+,11+,12+,16+/m0/s1
InChIKeyNARKTLKJPPMFJF-LEJQEAHTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CCCCN)N)O)O)N
CACTVS 3.341NCCCC[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.341NCCCC[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)CCCCN
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CCCCN)N)O)O)N
FormulaC16 H26 N8 O7 S
Name5'-O-[(L-LYSYLAMINO)SULFONYL]ADENOSINE;
5'-O-[N-(L-LYSYL)SULFAMOYL]ADENOSINE
ChEMBLCHEMBL1163083
DrugBank
ZINCZINC000040956727
PDB chain6c86 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6c86 Crystal Structure of Lysyl-tRNA Synthetase from Cryptosporidium parvum complexed with L-Lysylsulfamoyl Adenosine
Resolution2.15 Å
Binding residue
(original residue number in PDB)		G249 A271 E273 R295 T302 H303 N304 F307 E311 Y313 E464 L465 N467 Y469 E471 G516 W517 G518 G520 R523
Binding residue
(residue number reindexed from 1)		G205 A227 E229 R251 T258 H259 N260 F263 E267 Y269 E420 L421 N423 Y425 E427 G472 W473 G474 G476 R479
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) R295 E297 T302 H303 E464 N467 R523
Catalytic site (residue number reindexed from 1) R251 E253 T258 H259 E420 N423 R479
Enzyme Commision number 6.1.1.6: lysine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000049 tRNA binding
GO:0000166 nucleotide binding
GO:0003676 nucleic acid binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004824 lysine-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006418 tRNA aminoacylation for protein translation
GO:0006430 lysyl-tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6c86, PDBe:6c86, PDBj:6c86
PDBsum6c86
PubMed
UniProtQ5CR27

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