Structure of PDB 3g4f Chain A Binding Site BS01

Receptor Information
>3g4f Chain A (length=515) Species: 29729 (Gossypium arboreum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADFQPSIWGDLFLNCPDDAETEKRHQQLKEEVRKMIVAPMANSTQKLAFI
DSVQRLGVSYHFTKEIEDELENIYHNNNDAENDLYTTSIRFRLLREHGYN
VSCDVFNKFKDEQGNFKSSVTSDVRGLLELYQASYLRVHGEDILDEAISF
TTHHLSLAVASLDHPLSEEVSHALKQSIRRGLPRVEARHYLSVYQDESHN
KALLEFAKIDFNMLQFLHRKELSEICRWWKDLDFQRKLPYARDRVVEGYF
WISGVYFEPQYSLGRKMLTKVIAMASIVDDTYDSYATYEELIPYTNAIER
WDIKCIDEIPEYMKPSYKALLDVYEEMVQLVAEHGRQYRVEYAKNAMIRL
AQSYLVEAKWTLQNYKPSFEEFKANALPTCGYAMLAITSFVGMGDIVTPE
TFKWAASDPKIIQASTIICRFMDDVAEHKFDCSAIECYMEEYGVTAQEAY
DVFNKHVESAWKDLNQEFLKPTEMPTEVLNRSLNLARVMDVLYREYVGKA
AKGGITSLLIEPIAL
Ligand information
Ligand IDFPF
InChIInChI=1S/C15H27FO7P2/c1-12(2)7-5-8-13(3)9-6-10-14(4)15(16)11-22-25(20,21)23-24(17,18)19/h7,9H,5-6,8,10-11H2,1-4H3,(H,20,21)(H2,17,18,19)/b13-9+,15-14-
InChIKeyDXHJZCKJWKWTCH-WISUYLHISA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)=CCCC(C)=CCCC(C)=C(F)CO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(=CCCC(=CCCC(=C(COP(=O)(O)OP(=O)(O)O)F)C)C)C
ACDLabs 10.04F\C(=C(\C)CC\C=C(/C)CC\C=C(/C)C)COP(=O)(OP(=O)(O)O)O
OpenEye OEToolkits 1.5.0CC(=CCC/C(=C/CC/C(=C(/CO[P@@](=O)(O)OP(=O)(O)O)\F)/C)/C)C
CACTVS 3.341CC(C)=CCCC(/C)=C/CCC(/C)=C(F)/CO[P@](O)(=O)O[P](O)(O)=O
FormulaC15 H27 F O7 P2
Name(2Z,6E)-2-fluoro-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate
ChEMBL
DrugBank
ZINCZINC000058631599
PDB chain3g4f Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure 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]
PDB3g4f Crystal structure of (+)-delta-cadinene synthase from Gossypium arboreum and evolutionary divergence of metal binding motifs for catalysis.
Resolution2.651 Å
Binding residue
(original residue number in PDB)		D307 R448 D451 E455 Y527 Y535 V536
Binding residue
(residue number reindexed from 1)		D279 R420 D423 E427 Y493 Y496 V497
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=4.52,IC50=30uM
Enzymatic activity
Catalytic site (original residue number in PDB) R270 W279 I300 D307 D311 T407 C408 G409 R448 D451 E455 Y527
Catalytic site (residue number reindexed from 1) R242 W251 I272 D279 D283 T379 C380 G381 R420 D423 E427 Y493
Enzyme Commision number 4.2.3.13: (+)-delta-cadinene synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0010333 terpene synthase activity
GO:0016829 lyase activity
GO:0046872 metal ion binding
GO:0047461 (+)-delta-cadinene synthase activity
Biological Process
GO:0016102 diterpenoid biosynthetic process
GO:0016114 terpenoid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3g4f, PDBe:3g4f, PDBj:3g4f
PDBsum3g4f
PubMed19489610
UniProtQ39761|DCS1_GOSAR (+)-delta-cadinene synthase isozyme XC1

[Back to BioLiP]