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Structure of PDB 6hcw Chain A Binding Site BS02

Receptor Information >6hcw 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 ID FYB InChI InChI=1S/C17H16F3NO4/c18-10-1-2-13-11(7-10)12(22)8-14(25-13)15(23)21-9-16(24)3-5-17(19,20)6-4-16/h1-2,7-8,24H,3-6,9H2,(H,21,23) InChIKey PJBRCGHQNUWERQ-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.385 OC1(CCC(F)(F)CC1)CNC(=O)C2=CC(=O)c3cc(F)ccc3O2 ACDLabs 12.01 C1C(F)(CCC(C1)(CNC(C=2Oc3ccc(F)cc3C(C=2)=O)=O)O)F OpenEye OEToolkits 1.7.6 c1cc2c(cc1F)C(=O)C=C(O2)C(=O)NCC3(CCC(CC3)(F)F)O Formula C17 H16 F3 N O4 Name ~{N}-[[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]methyl]-6-fluoranyl-4-oxidanylidene-chromene-2-carboxamide ChEMBL CHEMBL3989220 DrugBank ZINC PDB chain 6hcw Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 6hcw Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis. Resolution 1.46 Å Binding residue (original residue number in PDB) R295 E297 H303 N304 F307 E464 L465 G518 L519 G520 R523 Binding residue (residue number reindexed from 1) R251 E253 H259 N260 F263 E420 L421 G474 L475 G476 R479 Annotation score 1 Binding affinity MOAD: ic50=0.13uM PDBbind-CN: -logKd/Ki=6.89,IC50=0.13uM

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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