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Structure of PDB 1hwj Chain C Binding Site BS04

Receptor Information >1hwj Chain C (length=408) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] PRPNEECLQLSDAEIIQLVNAKHIPAYKLETLIETHERGVSIRRQLLSKK LSEPSSLQYLPYRDYNYSLVMGACCENVIGYMPIPVGVAGPLCLDEKEFQ VPMATTEGCLVASTNRGCRAIGLGGGASSRVLADGMTRGPVVRLPRACDS AEVKAWLETSEGFAVIKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSG DAMGMNMISKGTEKALSKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGR GKSVVCEAVIPAKVVREVLKTTTEAMIEVNINKNLVGSAMAGSIGGYNAH AANIVTAIYIACGQDAAQNVGSSNCITLMEASGPTNEDLYISCTMPSIEI GTVGGGTNLLPQQACLQMLGVQGACKDNPGENARQLARIVCGTVMAGELS LMAALAAG

Ligand information Ligand ID 116 InChI InChI=1S/C26H36FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-9,15-16,19-20,29-30H,10-14H2,1-5H3,(H,31,32)/t19-,20-/m1/s1 InChIKey SRJZNZZJAOQUOF-WOJBJXKFSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 CC(C)c1c(c(c(c(n1)C(C)C)COC)c2ccc(cc2)F)CCC(CC(CC(=O)O)O)O CACTVS 3.341 COCc1c(nc(C(C)C)c(CC[CH](O)C[CH](O)CC(O)=O)c1c2ccc(F)cc2)C(C)C ACDLabs 10.04 O=C(O)CC(O)CC(O)CCc1c(nc(c(c1c2ccc(F)cc2)COC)C(C)C)C(C)C CACTVS 3.341 COCc1c(nc(C(C)C)c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c1c2ccc(F)cc2)C(C)C OpenEye OEToolkits 1.5.0 CC(C)c1c(c(c(c(n1)C(C)C)COC)c2ccc(cc2)F)CC[C@H](C[C@H](CC(=O)O)O)O Formula C26 H36 F N O5 Name 7-[4-(4-FLUORO-PHENYL)-5-HYDROXYMETHYL-2,6-DIISOPROPYL-PYRIDIN-3-YL]-3,5-DIHYDROXY-HEPTANOIC ACID; CERIVASTATIN ChEMBL DrugBank ZINC ZINC000033821162 PDB chain 1hwj Chain D Residue 3 [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 1hwj Structural mechanism for statin inhibition of HMG-CoA reductase. Resolution 2.26 Å Binding residue (original residue number in PDB) E559 C561 K735 L853 Binding residue (residue number reindexed from 1) E107 C109 K283 L401 Annotation score 1 Binding affinity MOAD: ic50=10nM

Enzymatic activity Catalytic site (original residue number in PDB) E559 K691 D767 Catalytic site (residue number reindexed from 1) E107 K239 D315 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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