3L4P

Crystal structure of the Aldehyde Dehydrogenase (a.k.a. AOR or MOP) of Desulfovibrio gigas covalently bound to [AsO3]-

Replaces:  1ZCS

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0005506	molecular_function	iron ion binding
A	0016491	molecular_function	oxidoreductase activity
A	0033727	molecular_function	aldehyde dehydrogenase (FAD-independent) activity
A	0046872	molecular_function	metal ion binding
A	0051536	molecular_function	iron-sulfur cluster binding
A	0051537	molecular_function	2 iron, 2 sulfur cluster binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	8
Details	BINDING SITE FOR RESIDUE FES A 908

Chain	Residue
A	GLN99
A	CYS100
A	GLY101
A	CYS103
A	CYS137
A	ARG138
A	CYS139
A	ILE368

---

site_id	AC2
Number of Residues	10
Details	BINDING SITE FOR RESIDUE FES A 909

Chain	Residue
A	CYS40
A	GLU41
A	GLY43
A	GLN44
A	CYS45
A	GLY46
A	CYS48
A	ARG58
A	CYS60
A	GLY39

---

site_id	AC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG A 910

Chain	Residue
A	HOH1391
A	HOH1568
A	HOH1760
A	HOH1937
A	HOH1938
A	HOH2272

---

site_id	AC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG A 911

Chain	Residue
A	HOH1260
A	HOH1750
A	HOH1831
A	HOH1843
A	HOH1983
A	HOH1984

---

site_id	AC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG A 912

Chain	Residue
A	HOH1395
A	HOH1677
A	HOH1708
A	HOH1710
A	HOH1828
A	HOH1900

---

site_id	AC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG A 913

Chain	Residue
A	ASP263
A	GLU899
A	GLU903
A	HOH1723
A	HOH1727
A	HOH2813

---

site_id	AC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG A 914

Chain	Residue
A	HOH1337
A	HOH1467
A	HOH1647
A	HOH1721
A	HOH2611
A	HOH2612

---

site_id	AC8
Number of Residues	4
Details	BINDING SITE FOR RESIDUE LI A 915

Chain	Residue
A	ALA649
A	GLU651
A	GLY693
A	HOH1243

---

site_id	AC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE CL A 916

Chain	Residue
A	PRO258
A	THR259
A	ALA755
A	HOH1438
A	HOH2296

---

site_id	BC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE CL A 917

Chain	Residue
A	PHE167
A	SER178
A	LYS179
A	HOH1331
A	HOH1765

---

site_id	BC2
Number of Residues	2
Details	BINDING SITE FOR RESIDUE CL A 918

Chain	Residue
A	ARG123
A	LYS605

---

site_id	BC3
Number of Residues	3
Details	BINDING SITE FOR RESIDUE CL A 919

Chain	Residue
A	TYR892
A	ARG893
A	HOH1664

---

site_id	BC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE CL A 920

Chain	Residue
A	LYS248
A	PRO898
A	GLU899

---

site_id	BC5
Number of Residues	3
Details	BINDING SITE FOR RESIDUE CL A 921

Chain	Residue
A	LYS473
A	LYS473
A	ASP474

---

site_id	BC6
Number of Residues	2
Details	BINDING SITE FOR RESIDUE CL A 923

Chain	Residue
A	MET1
A	ALA19

---

site_id	BC7
Number of Residues	3
Details	BINDING SITE FOR RESIDUE CL A 925

Chain	Residue
A	ASP342
A	THR343
A	GLY344

---

site_id	BC8
Number of Residues	9
Details	BINDING SITE FOR RESIDUE URE A 926

Chain	Residue
A	ARG460
A	SER461
A	LEU498
A	ALA531
A	PHE532
A	TYR535
A	GLY536
A	GLN539
A	HOH957

---

site_id	BC9
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CL A 930

Chain	Residue
A	ASP826
A	ILE827
A	LYS828
A	LYS829
A	HOH2595
A	HOH2596

---

site_id	CC1
Number of Residues	37
Details	BINDING SITE FOR RESIDUE PCD A 931

Chain	Residue
A	ALA531
A	PHE532
A	ARG533
A	TRP650
A	HIS653
A	GLY654
A	GLN655
A	GLY656
A	GLY660
A	SER695
A	GLY696
A	GLY697
A	ARG699
A	GLN700
A	GLN701
A	LEU795
A	SER797
A	CYS799
A	ASN800
A	THR804
A	GLN807
A	ALA864
A	SER865
A	GLY866
A	VAL867
A	GLY868
A	GLU869
A	AST932
A	IPA933
A	HOH1409
A	HOH2814
A	GLN99
A	CYS139
A	GLY419
A	THR420
A	PHE421
A	GLY422

---

site_id	CC2
Number of Residues	7
Details	BINDING SITE FOR RESIDUE AST A 932

Chain	Residue
A	TYR535
A	TYR622
A	GLY696
A	GLY697
A	GLU869
A	PCD931
A	HOH1236

---

site_id	CC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE IPA A 933

Chain	Residue
A	TYR535
A	LEU626
A	GLY697
A	PCD931
A	HOH1236

---

site_id	CC4
Number of Residues	2
Details	BINDING SITE FOR RESIDUE IPA A 934

Chain	Residue
A	ASN691
A	HOH1012

---

site_id	CC5
Number of Residues	1
Details	BINDING SITE FOR RESIDUE IPA A 935

Chain	Residue
A	LEU626

---

site_id	CC6
Number of Residues	4
Details	BINDING SITE FOR RESIDUE CA A 1457

Chain	Residue
A	ASP288
A	ASP288
A	HOH1935
A	HOH1935

---

Functional Information from PROSITE/UniProt

site_id	PS00197
Number of Residues	9
Details	2FE2S_FER_1 2Fe-2S ferredoxin-type iron-sulfur binding region signature. CEQGQCGAC

Chain	Residue	Details
A	CYS40-CYS48

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	77
Details	Domain: {"description":"2Fe-2S ferredoxin-type","evidences":[{"source":"PROSITE-ProRule","id":"PRU00465","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	8
Details	Binding site: {"evidences":[{"source":"PubMed","id":"7502041","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	2
Details	Binding site: {}

Chain

Residue

Details

---

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	1
Details	M-CSA 105

Chain	Residue	Details
A	GLU869	covalently attached, hydrogen bond acceptor, hydrogen bond donor, metal ligand, nucleofuge, nucleophile, proton acceptor, proton donor

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