Structure of PDB 1k39 Chain B Binding Site BS01

Receptor Information
>1k39 Chain B (length=271) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIRQNEKISYRIEGPFFIIHLINPDNLNALEGEDYIYLGELLELADRNRD
VYFTIIQSSGRFFSSGADFKGIAKAQGDDTNKYPSETSKWVSNFVARNVY
VTDAFIKHSKVLICCLNGPAIGLSAALVALCDIVYSINDKVYLLYPFANL
GLITEGGTTVSLPLKFGTNTTYECLMFNKPFKYDIMCENGFISKNFNMPS
SNAEAFNAKVLEELREKVKGLYLPSCLGMKKLLKSNHIDAFNKANSVEVN
ESLKYWVDGEPLKRFRQLGSK
Ligand information
Ligand IDCO8
InChIInChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1
InChIKeyKQMZYOXOBSXMII-CECATXLMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.341CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
CACTVS 3.341CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
FormulaC29 H50 N7 O17 P3 S
NameOCTANOYL-COENZYME A
ChEMBL
DrugBankDB02910
ZINCZINC000096014975
PDB chain1k39 Chain B Residue 301 [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]
PDB1k39 Crystallization and X-ray diffraction analysis of peroxisomal Delta3-Delta2-enoyl-CoA isomerase from Saccharomyces cerevisiae
Resolution3.29 Å
Binding residue
(original residue number in PDB)		L30 A32 S68 A70 D71 F72 K73 F97 R100 N101 I124 G125 L126 E158
Binding residue
(residue number reindexed from 1)		L27 A29 S65 A67 D68 F69 K70 F94 R97 N98 I121 G122 L123 E155
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A70 N101 L126 A129 F150 E158
Catalytic site (residue number reindexed from 1) A67 N98 L123 A126 F147 E155
Enzyme Commision number 5.3.3.8: Delta(3)-Delta(2)-enoyl-CoA isomerase.
Gene Ontology
Molecular Function
GO:0004165 delta(3)-delta(2)-enoyl-CoA isomerase activity
GO:0016853 isomerase activity
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006635 fatty acid beta-oxidation
Cellular Component
GO:0005777 peroxisome
GO:0005782 peroxisomal matrix

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1k39, PDBe:1k39, PDBj:1k39
PDBsum1k39
PubMed
UniProtQ05871|ECI1_YEAST 3,2-trans-enoyl-CoA isomerase (Gene Name=ECI1)

[Back to BioLiP]