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Structure of PDB 7bt5 Chain B Binding Site BS02

Receptor Information >7bt5 Chain B (length=485) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] VDPRLYFENRSKFIQDQKDKGINPYPHKFERTISIPEFIEKYKDLGNGEH LEDTILNITGRIMRVSAQKLRFFDLVGDGEKIQVLANYSFHNHEKGNFAE CYDKIRRGDIVGIVGFPGKSKKGELSIFPKETILLSACLHMLPMKYGLKD TEIRYRQRYLDLLINESSRHTFVTRTKIINFLRNFLNERGFFEVETPMMN LIAGGANARPFITHHNDLDLDLYLRIATELPLKMLIVGGIDKVYEIGKVF RNEGIDNTHNPEFTSCEFYWAYADYNDLIKWSEDFFSQLVYHLFGTYKIS YNKDGPENQPIEIDFTPPYPKVSIVEEIEKVTNTILEQPFDSNETIEKMI NIIKEHKIELPNPPTAAKLLDQLASHFIENKYNDKPFFIVEHPQIMSPLA KYHRTKPGLTERLEMFICGKEVLNAYTELNDPFKQKECFDSAFCTSLEYG LPPTGGLGLGIDRITMFLTNKNSIKDVILFPTMRP

Ligand information Ligand ID F6O InChI InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34) InChIKey MGGBYMDAPCCKCT-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.385 COc1cc(ccc1Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)N4CCC(CC4)N5CCN(C)CC5 OpenEye OEToolkits 2.0.7 CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C Formula C29 H40 N8 O3 S Name N4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N2-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine ChEMBL CHEMBL3545360 DrugBank DB12729 ZINC ZINC000068120928 PDB chain 7bt5 Chain B 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 7bt5 Inhibition of Plasmodium falciparum Lysyl-tRNA synthetase via an anaplastic lymphoma kinase inhibitor. Resolution 2.493 Å Binding residue (original residue number in PDB) R330 E332 T337 H338 N339 P340 F342 E500 V501 R559 Binding residue (residue number reindexed from 1) R251 E253 T258 H259 N260 P261 F263 E421 V422 R463 Annotation score 1 Binding affinity MOAD: Kd=239nM

Enzymatic activity Catalytic site (original residue number in PDB) R330 E332 T337 H338 E500 N503 R559 Catalytic site (residue number reindexed from 1) R251 E253 T258 H259 E421 N424 R463 Enzyme Commision number 6.1.1.6: lysine--tRNA ligase.

Gene Ontology Molecular Function 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

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