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Structure of PDB 6r4v Chain E Binding Site BS03

Receptor Information >6r4v Chain E (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] TQETVQRILLEPYKYLLQLPGKQVRTKLSQAFNHWLKVPEDKLQIIIEVT EMLHNASLLIDDIEDNSKLRRGFPVAHSIYGIPSVINSANYVYFLGLEKV LTLDHQDAVKLFTRQLLELHQGQGLDIYWRDNYTCPTEEEYKAMVLQKTG GLFGLAVGLMQLFSDYKEDLKPLLNTLGLFFQIRDDYANLHSNKSFCEDL TEGKFSFPTIHAIWSRPESTQVQNILRQRTENIDIKKYCVHYLEDVGSFE YTRNTLKELEAKAYKQIDARGGNPELVALVKHLSKMFK

Ligand information Ligand ID BFQ InChI InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17) InChIKey MPBVHIBUJCELCL-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O OpenEye OEToolkits 1.5.0 CCCCC[N@](C)CCC(O)(P(=O)(O)O)P(=O)(O)O CACTVS 3.341 CCCCCN(C)CCC(O)([P](O)(O)=O)[P](O)(O)=O ACDLabs 10.04 O=P(O)(O)C(O)(CCN(CCCCC)C)P(=O)(O)O Formula C9 H23 N O7 P2 Name IBANDRONATE; [1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]-PHOSPHONIC ACID ChEMBL CHEMBL997 DrugBank DB00710 ZINC ZINC000001533877 PDB chain 6r4v Chain E Residue 1304 [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 6r4v Metal Coordination Is Crucial for Geranylgeranyl Diphosphate Synthase-Bisphosphonate Interactions: A Crystallographic and Computational Analysis. Resolution 2.202 Å Binding residue (original residue number in PDB) D64 R73 K151 D188 K202 K212 Binding residue (residue number reindexed from 1) D61 R70 K148 D185 K194 K204 Annotation score 1 Binding affinity MOAD: Kd=1.74uM BindingDB: IC50=79430nM

Enzymatic activity Enzyme Commision number 2.5.1.- 2.5.1.1: dimethylallyltranstransferase. 2.5.1.10: (2E,6E)-farnesyl diphosphate synthase. 2.5.1.29: geranylgeranyl diphosphate synthase.

Gene Ontology Molecular Function GO:0004161 dimethylallyltranstransferase activity GO:0004311 farnesyltranstransferase activity GO:0004337 geranyltranstransferase activity GO:0004659 prenyltransferase activity GO:0005515 protein binding GO:0016740 transferase activity GO:0042802 identical protein binding GO:0046872 metal ion binding

	Biological Process
GO:0006720	isoprenoid metabolic process
GO:0008299	isoprenoid biosynthetic process
GO:0033384	geranyl diphosphate biosynthetic process
GO:0033386	geranylgeranyl diphosphate biosynthetic process
GO:0045337	farnesyl diphosphate biosynthetic process

	Cellular Component
GO:0005654	nucleoplasm
GO:0005737	cytoplasm
GO:0005829	cytosol
GO:0030018	Z disc
GO:0048471	perinuclear region of cytoplasm

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