1PS9

The Crystal Structure and Reaction Mechanism of E. coli 2,4-Dienoyl CoA Reductase

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0005515	molecular_function	protein binding
A	0006635	biological_process	fatty acid beta-oxidation
A	0008670	molecular_function	2,4-dienoyl-CoA reductase (NADPH) activity
A	0010181	molecular_function	FMN binding
A	0016491	molecular_function	oxidoreductase activity
A	0033543	biological_process	fatty acid beta-oxidation, unsaturated, even number, reductase/isomerase pathway
A	0046872	molecular_function	metal ion binding
A	0051539	molecular_function	4 iron, 4 sulfur cluster binding
A	0071949	molecular_function	FAD binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	1
Details	BINDING SITE FOR RESIDUE CL A 705

Chain	Residue
A	SER406

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site_id	AC2
Number of Residues	1
Details	BINDING SITE FOR RESIDUE CL A 706

Chain	Residue
A	ASN75

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site_id	AC3
Number of Residues	1
Details	BINDING SITE FOR RESIDUE CL A 707

Chain	Residue
A	HIS361

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site_id	AC4
Number of Residues	9
Details	BINDING SITE FOR RESIDUE SF4 A 700

Chain	Residue
A	CYS341
A	CYS353
A	LEU354
A	ARG311
A	CYS334
A	ILE335
A	CYS337
A	ASN338
A	ALA340

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site_id	AC5
Number of Residues	33
Details	BINDING SITE FOR RESIDUE FAD A 701

Chain	Residue
A	GLN339
A	LEU354
A	GLY380
A	GLY382
A	PRO383
A	ALA384
A	ASP403
A	ALA404
A	HIS405
A	GLY410
A	GLN411
A	PHE412
A	ILE414
A	ALA415
A	LYS421
A	PHE424
A	HIS446
A	VAL448
A	ALA462
A	SER463
A	GLY464
A	LEU487
A	ASP508
A	ASN629
A	GLY647
A	GLY648
A	LEU655
A	ASP656
A	ALA657
A	NAP703
A	HOH787
A	HOH961
A	HOH1026

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site_id	AC6
Number of Residues	19
Details	BINDING SITE FOR RESIDUE FMN A 702

Chain	Residue
A	SER24
A	MET25
A	HIS26
A	GLY58
A	GLN100
A	MET161
A	ARG214
A	THR286
A	ASN287
A	ARG288
A	MET309
A	ALA310
A	ARG311
A	CYS341
A	MDE704
A	HOH708
A	HOH709
A	HOH949
A	HOH956

---

site_id	AC7
Number of Residues	25
Details	BINDING SITE FOR RESIDUE NAP A 703

Chain	Residue
A	GLN339
A	ARG468
A	GLY504
A	ILE505
A	GLN561
A	ARG562
A	LYS563
A	LEU571
A	TYR596
A	CYS623
A	ALA624
A	GLY625
A	MET653
A	GLU654
A	LEU655
A	ASP656
A	FAD701
A	HOH721
A	HOH777
A	HOH918
A	HOH967
A	HOH968
A	HOH974
A	HOH975
A	HOH985

---

site_id	AC8
Number of Residues	30
Details	BINDING SITE FOR RESIDUE MDE A 704

Chain	Residue
A	THR258
A	ILE259
A	PHE346
A	LYS566
A	LYS573
A	THR574
A	TRP577
A	FMN702
A	HOH709
A	HOH710
A	HOH715
A	HOH749
A	HOH762
A	HOH792
A	HOH818
A	HOH952
A	HOH976
A	HOH977
A	HOH984
A	HOH1045
A	HIS26
A	LEU102
A	THR104
A	PRO122
A	GLU164
A	TYR166
A	ARG175
A	HIS252
A	GLU253
A	ARG255

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	ACT_SITE: Proton donor => ECO:0000305|PubMed:12840019, ECO:0000305|PubMed:18171025

Chain	Residue	Details
A	LEU167

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site_id	SWS_FT_FI2
Number of Residues	20
Details	BINDING: BINDING => ECO:0000269|PubMed:12840019, ECO:0007744|PDB:1PS9

Chain	Residue	Details
A	MET25
A	LEU342
A	LEU354
A	GLY385
A	ALA404
A	PHE412
A	GLU422
A	THR449
A	LYS563
A	CYS649
A	GLU654
A	ILE59
A	ASP656
A	ILE101
A	LEU215
A	ILE289
A	ARG311
A	ILE335
A	ASN338
A	ALA340

---

site_id	SWS_FT_FI3
Number of Residues	4
Details	BINDING: BINDING => ECO:0000305|PubMed:12840019, ECO:0007744|PDB:1PS9

Chain	Residue	Details
A	THR176
A	GLU253
A	PRO567
A	ILE578

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site_id	SWS_FT_FI4
Number of Residues	1
Details	SITE: Important for catalytic activity, assists active site Tyr in protonation of C4 => ECO:0000305|PubMed:12840019, ECO:0000305|PubMed:18171025

Chain	Residue	Details
A	GLU253

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Catalytic Information from CSA

site_id	MCSA1
Number of Residues	5
Details	M-CSA 108

Chain	Residue	Details
A	GLY165	electrostatic stabiliser, hydrogen bond donor
A	LEU167	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
A	LEU215	electrostatic stabiliser, hydrogen bond donor
A	GLU253	electrostatic stabiliser, hydrogen bond donor
A	ALA340	hydrogen bond acceptor, hydrogen bond donor, single electron acceptor, single electron donor, single electron relay

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