Structure of PDB 1gsz Chain A Binding Site BS01

Receptor Information
>1gsz 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 IDR71
InChIInChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
InChIKeyCMYCCJYVZIMDFU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(CCCCCCOc1ccc(c(c1)F)C(=O)c2ccc(cc2)Br)CC=C
CACTVS 3.341CN(CCCCCCOc1ccc(c(F)c1)C(=O)c2ccc(Br)cc2)CC=C
OpenEye OEToolkits 1.5.0C[N@@](CCCCCCOc1ccc(c(c1)F)C(=O)c2ccc(cc2)Br)CC=C
ACDLabs 10.04O=C(c1ccc(Br)cc1)c2ccc(OCCCCCCN(C\C=C)C)cc2F
FormulaC23 H27 Br F N O2
Name[4-({6-[ALLYL(METHYL)AMINO]HEXYL}OXY)-2-FLUOROPHENYL](4-BROMOPHENYL)METHANONE;
Ro 48-8071
ChEMBLCHEMBL304858
DrugBankDB02016
ZINCZINC000002563947
PDB chain1gsz Chain A Residue 1630 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gsz Crystal Structure of a Squalene Cyclase in Complex with the Potential Anticholesteremic Drug Ro48-8071
Resolution2.8 Å
Binding residue
(original residue number in PDB)		W169 A170 I261 P263 W312 F365 D376 W489 F601 F605
Binding residue
(residue number reindexed from 1)		W160 A161 I252 P254 W303 F356 D367 W480 F592 F596
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.21,IC50=61nM
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1gsz, PDBe:1gsz, PDBj:1gsz
PDBsum1gsz
PubMed12031670
UniProtP33247|SQHC_ALIAD Squalene--hopene cyclase (Gene Name=shc)

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