Structure of PDB 1ps9 Chain A Binding Site BS05

Receptor Information
>1ps9 Chain A (length=671) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYPSLFAPLDLGFTTLKNRVLMGSMHTGLEEYPDGAERLAAFYAERARHG
VALIVSGGIAPDLTGVGMEGGAMLNDASQIPHHRTITEAVHQEGGKIALQ
ILHTGRYSYQPHLVAPSALQAPINRFVPHELSHEEILQLIDNFARCAQLA
REAGYDGVEVMGSEGYLINEFLTLRTNQRSDQWGGDYRNRMRFAVEVVRA
VRERVGNDFIIIYRLSMLDLVEDGGTFAETVELAQAIEAAGATIINTGIG
WHEARIPTIATPVPRGAFSWVTRKLKGHVSLPLVTTNRINDPQVADDILS
RGDADMVSMARPFLADAELLSKAQSGRADEINTCIGCNQACLDQIFVGKV
TSCLVNPRACHETKMPILPAVQKKNLAVVGAGPAGLAFAINAAARGHQVT
LFDAHSEIGGQFNIAKQIPGKEEFYETLRYYRRMIEVTGVTLKLNHTVTA
DQLQAFDETILASGIVPRTPPIDGIDHPKVLSYLDVLRDKAPVGNKVAII
GCGGIGFDTAMYLSQPGESTSQNIAGFCNEWGIDSSLQQAGGLSPQGMQI
PRSPRQIVMLQRKASKPGQGLGKTTGWIHRTTLLSRGVKMIPGVSYQKID
DDGLHVVINGETQVLAVDNVVICAGQEPNRALAQPLIDSGKTVHLIGGCD
VAMELDARRAIAQGTRLALEI
Ligand information
Ligand IDMDE
InChIInChI=1S/C33H54N7O18P3S2/c1-4-5-6-8-21(62-16-14-41)9-7-10-24(43)63-15-13-35-23(42)11-12-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h7,10,14,19-22,26-27,31-32,36,44,46H,4-6,8-9,11-13,15-18H2,1-3H3,(H7,34,35,37,38,42,47,48,49,50,51,52,53)/p+1/b10-7+/t21-,22+,26+,27+,31+,32+/m0/s1
InChIKeyIJSMUHMCIYOVMM-UAQBTBCQSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC[C@@H](C\C=C\C(=O)SCCNC(=O)CCNC(C(=O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)[n+]2c[nH]c3c2ncnc3N)O)OP(=O)(O)O)O)SCC=O
OpenEye OEToolkits 1.5.0CCCCCC(CC=CC(=O)SCCNC(=O)CCNC(C(=O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)[n+]2c[nH]c3c2ncnc3N)O)OP(=O)(O)O)O)SCC=O
CACTVS 3.341CCCCC[CH](CC=CC(=O)SCCNC(=O)CCN[CH](O)C(=O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)[n+]2c[nH]c3c(N)ncnc23)SCC=O
CACTVS 3.341CCCCC[C@@H](C/C=C/C(=O)SCCNC(=O)CCN[C@H](O)C(=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)[n+]2c[nH]c3c(N)ncnc23)SCC=O
ACDLabs 10.04O=CCSC(CCCCC)C/C=C/C(=O)SCCNC(=O)CCNC(O)C(=O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC([n+]2cnc1c2ncnc1N)C(O)C3OP(=O)(O)O
FormulaC33 H55 N7 O18 P3 S2
Name5-MERCAPTOETHANOL-2-DECENOYL-COENZYME A
ChEMBL
DrugBankDB03698
ZINCZINC000195849543
PDB chain1ps9 Chain A Residue 704 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1ps9 The crystal structure and reaction mechanism of Escherichia coli 2,4-dienoyl-CoA reductase
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H26 L102 P122 E164 Y166 H252 E253 I259 L342 F346 T574 W577
Binding residue
(residue number reindexed from 1)		H26 L102 P122 E164 Y166 H252 E253 I259 L342 F346 T574 W577
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H26 M161 E164 Y166 R214 E222 H252 Q339
Catalytic site (residue number reindexed from 1) H26 M161 E164 Y166 R214 E222 H252 Q339
Enzyme Commision number 1.3.1.34: 2,4-dienoyl-CoA reductase [(2E)-enoyl-CoA-producing].
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008670 2,4-dienoyl-CoA reductase (NADPH) activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
GO:0071949 FAD binding
Biological Process
GO:0006635 fatty acid beta-oxidation
GO:0009056 catabolic process
GO:0033543 fatty acid beta-oxidation, unsaturated, even number, reductase/isomerase pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1ps9, PDBe:1ps9, PDBj:1ps9
PDBsum1ps9
PubMed12840019
UniProtP42593|FADH_ECOLI 2,4-dienoyl-CoA reductase [(2E)-enoyl-CoA-producing] (Gene Name=fadH)

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