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Structure of PDB 2q1l Chain D Binding Site BS02

Receptor Information >2q1l Chain D (length=394) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] GAKFLSDAEIIQLVNAKHLIETHERGVSIRRQLLSKKLSEPSSLQYLPYR DYNYSLVMGACCENVIGYMPIPVGVAGPLCLDEKEFQVPMATTEGCLVAS TNRGCRAIGLGGGASSRVLADGMTRGPVVRLPRACDSAEVKAWLETSEGF AVIKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMISKGTE KALSKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEAVIPAK VVREVLKTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAIYIACG QDAAQNVGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTNLLPQQ ACLQMLGVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAA

Ligand information Ligand ID 882 InChI InChI=1S/C33H34F2N2O5/c1-20(2)37-28(17-16-26(38)18-27(39)19-29(40)41)30(21-8-12-23(34)13-9-21)31(22-10-14-24(35)15-11-22)32(37)33(42)36-25-6-4-3-5-7-25/h3-15,20,26-27,38-39H,16-19H2,1-2H3,(H,36,42)(H,40,41)/t26-,27-/m1/s1 InChIKey VZMMUQFHUUOVEM-KAYWLYCHSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 CC(C)n1c(c(c(c1C(=O)Nc2ccccc2)c3ccc(cc3)F)c4ccc(cc4)F)CCC(CC(CC(=O)O)O)O OpenEye OEToolkits 1.5.0 CC(C)n1c(c(c(c1C(=O)Nc2ccccc2)c3ccc(cc3)F)c4ccc(cc4)F)CC[C@H](C[C@H](CC(=O)O)O)O CACTVS 3.341 CC(C)n1c(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccc(F)cc3)c1C(=O)Nc4ccccc4 ACDLabs 10.04 O=C(O)CC(O)CC(O)CCc2c(c(c(C(=O)Nc1ccccc1)n2C(C)C)c3ccc(F)cc3)c4ccc(F)cc4 CACTVS 3.341 CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccc(F)cc3)c1C(=O)Nc4ccccc4 Formula C33 H34 F2 N2 O5 Name (3R,5R)-7-[5-(ANILINOCARBONYL)-3,4-BIS(4-FLUOROPHENYL)-1-ISOPROPYL-1H-PYRROL-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID ChEMBL CHEMBL389002 DrugBank ZINC ZINC000016052413 PDB chain 2q1l Chain D Residue 876 [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 2q1l Design and synthesis of hepatoselective, pyrrole-based HMG-CoA reductase inhibitors. Resolution 2.05 Å Binding residue (original residue number in PDB) R590 M657 V683 S684 D690 K692 Binding residue (residue number reindexed from 1) R125 M192 V218 S219 D225 K227 Annotation score 1 Binding affinity MOAD: ic50=12.4nM BindingDB: IC50=1.8nM

Enzymatic activity Catalytic site (original residue number in PDB) E559 K691 D767 Catalytic site (residue number reindexed from 1) E94 K226 D302 Enzyme Commision number 1.1.1.34: hydroxymethylglutaryl-CoA reductase (NADPH).

Gene Ontology Molecular Function GO:0004420 hydroxymethylglutaryl-CoA reductase (NADPH) activity GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor GO:0050661 NADP binding

	Biological Process
GO:0008299	isoprenoid biosynthetic process
GO:0015936	coenzyme A metabolic process

	Cellular Component
GO:0005789	endoplasmic reticulum membrane

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