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Structure of PDB 4rxe Chain A Binding Site BS01

Receptor Information >4rxe Chain A (length=358) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] MPMQMFMQVYDEIQMFLLEELELKFDMDPNRVRYLRKMMDTTCLGGKYNR GLTVIDVAESLLSLDGARRKRVLHDACVCGWMIEFLQAHYLVEDDIMDNS VTRRGKPCWYRHPDVTVQCAINDGLLLKSWTHMMAMHFFADRPFLQDLLC RFNRVDYTTAVGQLYDVTSMFDSNKLDPDVSQPTTTDFAEFTLSNYKRIV KYKTAYYTYLLPLVMGLIVSEALPTVDMGVTEELAMLMGEYFQVQDDVMD CFTPPERLGKVGTDIQDAKCSWLAVTFLAKASSAQVAEFKANYGSGDSEK VATVRRLYEEADLQGDYVAYEAAVAEQVKELIEKLRLCSPGFAASVETLW GKTYKRQK

Ligand information Ligand ID 3YQ InChI InChI=1S/C7H12N2O6P2/c1-5-3-2-4-8-6(5)9-7(16(10,11)12)17(13,14)15/h2-4,7H,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15) InChIKey NAIJOBGUXRHQJW-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.385 Cc1cccnc1NC([P](O)(O)=O)[P](O)(O)=O ACDLabs 12.01 O=P(O)(O)C(Nc1ncccc1C)P(=O)(O)O OpenEye OEToolkits 1.7.6 Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O Formula C7 H12 N2 O6 P2 Name {[(3-methylpyridin-2-yl)amino]methanediyl}bis(phosphonic acid) ChEMBL CHEMBL55140 DrugBank ZINC ZINC000013473668 PDB chain 4rxe Chain A Residue 3001 [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 4rxe Farnesyl diphosphate synthase inhibitors with unique ligand-binding geometries. Resolution 2.5 Å Binding residue (original residue number in PDB) D103 D107 R112 K212 Y216 D255 K269 Binding residue (residue number reindexed from 1) D94 D98 R103 K203 Y207 D246 K260 Annotation score 1 Binding affinity MOAD: ic50=230nM PDBbind-CN: -logKd/Ki=6.64,IC50=230nM

Enzymatic activity Catalytic site (original residue number in PDB) K47 H98 D103 D107 R112 D175 K212 F251 D255 D256 Catalytic site (residue number reindexed from 1) K47 H89 D94 D98 R103 D166 K203 F242 D246 D247 Enzyme Commision number ?

Gene Ontology Molecular Function GO:0004161 dimethylallyltranstransferase activity GO:0004337 geranyltranstransferase activity GO:0004659 prenyltransferase activity GO:0016740 transferase activity GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups GO:0046872 metal ion binding

	Biological Process
GO:0008299	isoprenoid biosynthetic process
GO:0045337	farnesyl diphosphate biosynthetic process

	Cellular Component
GO:0005737	cytoplasm

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