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Structure of PDB 1h3a Chain A Binding Site BS02

Receptor Information >1h3a Chain A (length=619) Species: 405212 (Alicyclobacillus acidocaldarius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] AYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRD RMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEP MQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRM PLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRG AKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWG GIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASIS PVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLK PGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVG MQSSNGGWGAYDVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSF GYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGI DTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWA LMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGY TMYRHVFPTLALGRYKQAI

Ligand information Ligand ID R04 InChI InChI=1S/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3/b6-5+ InChIKey YDWPQZUWZDRRSE-AATRIKPKSA-N SMILES Software SMILES CACTVS 3.341 CN(CC=C)C\C=C\COc1cc2n(C)nc(c3ccc(Br)cc3)c2cc1F OpenEye OEToolkits 1.5.0 Cn1c2cc(c(cc2c(n1)c3ccc(cc3)Br)F)OC\C=C\C[N@](C)CC=C CACTVS 3.341 CN(CC=C)CC=CCOc1cc2n(C)nc(c3ccc(Br)cc3)c2cc1F ACDLabs 10.04 Brc3ccc(c2nn(c1cc(OC/C=C/CN(C\C=C)C)c(F)cc12)C)cc3 OpenEye OEToolkits 1.5.0 Cn1c2cc(c(cc2c(n1)c3ccc(cc3)Br)F)OCC=CCN(C)CC=C Formula C22 H23 Br F N3 O Name (2E)-N-ALLYL-4-{[3-(4-BROMOPHENYL)-5-FLUORO-1-METHYL-1H-INDAZOL-6-YL]OXY}-N-METHYL-2-BUTEN-1-AMINE ChEMBL CHEMBL65730 DrugBank DB02139 ZINC ZINC000003581378 PDB chain 1h3a Chain A Residue 800 [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 1h3a Binding Structures and Potencies of Oxidosqualene Cyclase Inhibitors with the Homologous Squalene-Hopene Cyclase Resolution 2.85 Å Binding residue (original residue number in PDB) W169 I261 P263 S307 W312 F365 D374 D376 F437 W489 F601 F605 L607 Binding residue (residue number reindexed from 1) W160 I252 P254 S298 W303 F356 D365 D367 F428 W480 F592 F596 L598 Annotation score 1 Binding affinity PDBbind-CN: -logKd/Ki=6.55,IC50=281nM

Enzymatic activity Catalytic site (original residue number in PDB) E45 E93 R127 W169 Q262 W312 F365 D374 D376 D377 Y420 H451 W489 Y495 F601 F605 Y609 Catalytic site (residue number reindexed from 1) E36 E84 R118 W160 Q253 W303 F356 D365 D367 D368 Y411 H442 W480 Y486 F592 F596 Y600 Enzyme Commision number 4.2.1.129: squalene--hopanol cyclase. 5.4.99.17: squalene--hopene cyclase.

Gene Ontology Molecular Function GO:0016829 lyase activity GO:0016853 isomerase activity GO:0016866 intramolecular transferase activity GO:0051007 squalene-hopene cyclase activity

	Biological Process
GO:0008610	lipid biosynthetic process
GO:0016104	triterpenoid biosynthetic process

	Cellular Component
GO:0005811	lipid droplet
GO:0005886	plasma membrane

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