Structure of PDB 1ps9 Chain A Binding Site BS03

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 ID

FMN

InChI

InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1

InChIKey

FVTCRASFADXXNN-SCRDCRAPSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01	N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385	Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385	Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C

Formula

C17 H21 N4 O9 P

Name

FLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE

PDB chain

1ps9 Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	1ps9 The crystal structure and reaction mechanism of Escherichia coli 2,4-dienoyl-CoA reductase
Resolution	2.2 Å
Binding residue (original residue number in PDB)	S24 M25 H26 G58 Q100 M161 R214 R288 A310 R311 C341
Binding residue (residue number reindexed from 1)	S24 M25 H26 G58 Q100 M161 R214 R288 A310 R311 C341
Annotation score	1

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
PDBsum	1ps9
PubMed	12840019
UniProt	P42593\|FADH_ECOLI 2,4-dienoyl-CoA reductase [(2E)-enoyl-CoA-producing] (Gene Name=fadH)

[Back to BioLiP]