BioLiP

Receptor Information

>3qu8 Chain A (length=462) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GKLPPGPRPLPLLGNLLQMDRRGLLKSFLRFREKYGDVFTVHLGPRPVVM
LCGVEAIREALVDKAEAFSGRGKIAMVDPFFRGYGVIFANGNRWKVLRRF
SVTTMRDFGMSVEERIQEEAQCLIEELRKSKGALMDPTFLFQSITANIIC
SIVFGKRFHYQDQEFLKMLNLFYQTFSLISSVFGQLFELFSGFLKHFPGA
HRQVYKNLQEINAYIGHSVEKHRETLDPSAPRDLIDTYLLHMEKEKSNAH
SEFSHQNLNLNTLSLFFAGTETTSTTLRYGFLLMLKYPHVAERVYREIEQ
VIGPHRPPELHDRAKMPYTEAVIYEIQRFSDLLPMGVPHIVTQHTSFRGY
IIPKDTEVFLILSTALHDPHYFEKPDAFNPDHFLDANGALKKTEAFIPFS
LGKRICLGEGIARAELFLFFTTILQNFSMASPVAPEDIDLTPQECGVGKI
PPTYQIRFLPRH

Ligand ID

CM5

InChI

InChI=1S/C23H42O11/c24-11-14-16(26)17(27)19(29)23(32-14)34-21-15(12-25)33-22(20(30)18(21)28)31-10-6-2-5-9-13-7-3-1-4-8-13/h13-30H,1-12H2/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1

InChIKey

RVTGFZGNOSKUDA-ZNGNCRBCSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O(CCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO
OpenEye OEToolkits 1.5.0	C1CCC(CC1)CCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
CACTVS 3.341	OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O
CACTVS 3.341	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0	C1CCC(CC1)CCCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O

Formula

C23 H42 O11

Name

5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE;
5-CYCLOHEXYLPENTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE;
CYMAL-5

PDB chain

3qu8 Chain A Residue 601 [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]

PDB	3qu8 Structures of Cytochrome P450 2B6 Bound to 4-Benzylpyridine and 4-(4-Nitrobenzyl)pyridine: Insight into Inhibitor Binding and Rearrangement of Active Site Side Chains.
Resolution	2.8 Å
Binding residue (original residue number in PDB)	F223 H226 F227 P228
Binding residue (residue number reindexed from 1)	F193 H196 F197 P198
Annotation score	1

Catalytic site (original residue number in PDB)	T302 F429 C436
Catalytic site (residue number reindexed from 1)	T272 F399 C406
Enzyme Commision number	1.14.13.-

	Molecular Function
GO:0004497	monooxygenase activity
GO:0005506	iron ion binding
GO:0008390	testosterone 16-alpha-hydroxylase activity
GO:0008392	arachidonate epoxygenase activity
GO:0016705	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0016712	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
GO:0020037	heme binding
GO:0046872	metal ion binding
GO:0062184	testosterone 16-beta-hydroxylase activity
GO:0062187	anandamide 8,9 epoxidase activity
GO:0062188	anandamide 11,12 epoxidase activity
GO:0062189	anandamide 14,15 epoxidase activity
GO:0101021	estrogen 2-hydroxylase activity

	Biological Process
GO:0006629	lipid metabolic process
GO:0006805	xenobiotic metabolic process
GO:0008202	steroid metabolic process
GO:0019373	epoxygenase P450 pathway
GO:0042178	xenobiotic catabolic process
GO:0042180	cellular ketone metabolic process

	Cellular Component
GO:0005737	cytoplasm
GO:0005783	endoplasmic reticulum
GO:0005789	endoplasmic reticulum membrane
GO:0016020	membrane
GO:0043231	intracellular membrane-bounded organelle

PDB	RCSB:3qu8, PDBe:3qu8, PDBj:3qu8
PDBsum	3qu8
PubMed	21875942
UniProt	P20813\|CP2B6_HUMAN Cytochrome P450 2B6 (Gene Name=CYP2B6)

[Back to BioLiP]

Structure of PDB 3qu8 Chain A Binding Site BS03