Structure of PDB 1ps9 Chain A Binding Site BS02

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 IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain1ps9 Chain A Residue 701 [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)		Q339 G380 G382 P383 A384 D403 H405 G410 Q411 F412 I414 A415 I418 K421 F424 V448 G464 D508 G647 G648 D656 A657
Binding residue
(residue number reindexed from 1)		Q339 G380 G382 P383 A384 D403 H405 G410 Q411 F412 I414 A415 I418 K421 F424 V448 G464 D508 G647 G648 D656 A657
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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