Structure of PDB 4okz Chain B Binding Site BS03

Receptor Information

>4okz Chain B (length=345) Species: 457429 (Streptomyces pristinaespiralis ATCC 25486) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ELTVPPLFSPIRQAIHPKHADIDVQTAAWAETFRIGSEELRGKLVTQDIG
TFSARILPEGREEVVSLLADFILWLFGVDDGHCEEGELGHRPGDLAGLLH
RLIRVAQNPEAPMMQDDPLAAGLRDLRMRVDRFGTAGQTARWVDALREYF
FSVVWEAAHRRAGTVPDLNDYTLMRLYDGATSVVLPMLEMGHGYELQPYE
RDRTAVRAVAEMASFIITWDNDIFSYHKERRGSGYYLNALRVLEQERGLT
PAQALDAAISQRDRVMCLFTTVSEQLAEQGSPQLRQYLHSLRCFIRGAQD
WGISSVRYTTPDDPANMPSVFTDVPTDDSTEPLDIPAVSWWWDLL

Ligand information

Ligand ID

3E9

InChI

InChI=1S/C15H30O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,15H,5-6,8,10-12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+/t15-/m0/s1

InChIKey

UGQVBUXMCRXOIF-HNRFISLBSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(CCC=C(C)CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.7.6	C[C@@H](CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O
ACDLabs 12.01	O=P(O)(O)OP(=O)(OCCC(C)CC\C=C(/C)CC\C=C(/C)C)O
CACTVS 3.385	C[C@H](CCO[P](O)(=O)O[P](O)(O)=O)CC\C=C(/C)CCC=C(C)C
CACTVS 3.385	C[CH](CCO[P](O)(=O)O[P](O)(O)=O)CCC=C(C)CCC=C(C)C

Formula

C15 H30 O7 P2

Name

(3S,6E)-3,7,11-trimethyldodeca-6,10-dien-1-yl trihydrogen diphosphate

PDB chain

4okz Chain B Residue 904 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4okz Induced-fit mechanism in class i terpene cyclases.
Resolution	1.9 Å
Binding residue (original residue number in PDB)	F55 F79 D82 E87 R178 G182 A183 N224 S228 K231 E232 R310 Y311
Binding residue (residue number reindexed from 1)	F52 F76 D79 E84 R175 G179 A180 N221 S225 K228 E229 R307 Y308
Annotation score	3

Enzymatic activity

Catalytic site (original residue number in PDB)	L78 F79 D82 E88 R163 R178 G182 N224 S228 K231 E232 S236 W304 G305 R310
Catalytic site (residue number reindexed from 1)	L75 F76 D79 E85 R160 R175 G179 N221 S225 K228 E229 S233 W301 G302 R307
Enzyme Commision number	4.2.3.181: selina-4(15),7(11)-diene synthase.

Gene Ontology

	Molecular Function
GO:0000287	magnesium ion binding
GO:0010333	terpene synthase activity
GO:0016829	lyase activity
GO:0046872	metal ion binding

	Biological Process
GO:0016114	terpenoid biosynthetic process

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Molecular Function

View graph for
Biological Process

External links

PDB	RCSB:4okz, PDBe:4okz, PDBj:4okz
PDBsum	4okz
PubMed	24890698
UniProt	B5HDJ6\|SEDS_STRE2 Selina-4(15),7(11)-diene synthase ((2E,6E)-farnesyl diphosphate cyclizing) (Gene Name=SSDG_02809)

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