Structure of PDB 2sqc Chain B Binding Site BS02

Receptor Information
>2sqc Chain B (length=623) Species: 405212 (Alicyclobacillus acidocaldarius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVD
RDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDE
EPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGK
RMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRR
RGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGS
WGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQAS
ISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPN
LKPGGFAFQFDNVYYPDVCDTAVVVWALNTLRLPDERRRRDAMTKGFRWI
VGMQSSNGGWGAYDVDNTSDLPNHIPFSDFGEVTDPPSEDVTAHVLECFG
SFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAV
GIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTA
WALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYL
GYTMYRHVFPTLALGRYKQAIER
Ligand information
Ligand IDC8E
InChIInChI=1S/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3
InChIKeyFEOZZFHAVXYAMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(CCCCCCCC)CCOCCOCCOCCO
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCCCCOCCOCCOCCOCCO
FormulaC16 H34 O5
Name(HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE
ChEMBL
DrugBankDB04233
ZINCZINC000014881140
PDB chain2sqc Chain B Residue 633 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2sqc The structure of the membrane protein squalene-hopene cyclase at 2.0 A resolution.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		P263 W312 F365 D374 C376 Y420 F601 F605
Binding residue
(residue number reindexed from 1)		P256 W305 F358 D367 C369 Y413 F594 F598
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E45 E93 R127 W169 Q262 W312 F365 D374 C376 D377 Y420 H451 W489 Y495 F601 F605 Y609
Catalytic site (residue number reindexed from 1) E38 E86 R120 W162 Q255 W305 F358 D367 C369 D370 Y413 H444 W482 Y488 F594 F598 Y602
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:2sqc, PDBe:2sqc, PDBj:2sqc
PDBsum2sqc
PubMed9931258
UniProtP33247|SQHC_ALIAD Squalene--hopene cyclase (Gene Name=shc)

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