Structure of PDB 5zai Chain B Binding Site BS01

Receptor Information
>5zai Chain B (length=257) Species: 399549 (Metallosphaera sedula DSM 5348) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEFETIETKKEGNLFWITLNRPDKLNALNAKLLEELDRAVSQAESDPEIR
VIIITGKGKAFCAGADITQFNQLTPAEAWKFSKKGREIMDKIEALSKPTI
AMINGYALGGGLELALACDIRIAAEEAQLGLPEINLGIYPGYGGTQRLTR
VIGKGRALEMMMTGDRIPGKDAEKYGLVNRVVPLANLEQETRKLAEKIAK
KSPISLALIKEVVNRGLDSPLLSGLALESVGWGVVFSTEDKKEGVSAFLE
KREPTFK
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(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)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(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)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain5zai 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]
PDB5zai Structural Insight into Substrate Specificity of 3-Hydroxypropionyl-Coenzyme A Dehydratase from Metallosphaera sedula
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K24 L25 A63 A65 D66 I67 F70 Y106 P132 R166
Binding residue
(residue number reindexed from 1)		K24 L25 A63 A65 D66 I67 F70 Y106 P132 R166
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) A65 F70 S82 R86 G110 E113 P132 E133 I138 P140 G141 A226 F236
Catalytic site (residue number reindexed from 1) A65 F70 S82 R86 G110 E113 P132 E133 I138 P140 G141 A226 F236
Enzyme Commision number 4.2.1.116: 3-hydroxypropionyl-CoA dehydratase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0016836 hydro-lyase activity
GO:0043956 3-hydroxypropionyl-CoA dehydratase activity
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006635 fatty acid beta-oxidation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5zai, PDBe:5zai, PDBj:5zai
PDBsum5zai
PubMed30013155
UniProtA4YI89|HPCD_METS5 3-hydroxypropionyl-coenzyme A dehydratase (Gene Name=Msed_2001)

[Back to BioLiP]