Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

2WME

Crystallographic structure of betaine aldehyde dehydrogenase from Pseudomonas aeruginosa

Replaces: 2VE5

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0008802	molecular_function	betaine-aldehyde dehydrogenase (NAD+) activity
A	0016491	molecular_function	oxidoreductase activity
A	0016620	molecular_function	oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
A	0019285	biological_process	glycine betaine biosynthetic process from choline
A	0046872	molecular_function	metal ion binding
B	0008802	molecular_function	betaine-aldehyde dehydrogenase (NAD+) activity
B	0016491	molecular_function	oxidoreductase activity
B	0016620	molecular_function	oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
B	0019285	biological_process	glycine betaine biosynthetic process from choline
B	0046872	molecular_function	metal ion binding
C	0008802	molecular_function	betaine-aldehyde dehydrogenase (NAD+) activity
C	0016491	molecular_function	oxidoreductase activity
C	0016620	molecular_function	oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
C	0019285	biological_process	glycine betaine biosynthetic process from choline
C	0046872	molecular_function	metal ion binding
D	0008802	molecular_function	betaine-aldehyde dehydrogenase (NAD+) activity
D	0016491	molecular_function	oxidoreductase activity
D	0016620	molecular_function	oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
D	0019285	biological_process	glycine betaine biosynthetic process from choline
D	0046872	molecular_function	metal ion binding
E	0008802	molecular_function	betaine-aldehyde dehydrogenase (NAD+) activity
E	0016491	molecular_function	oxidoreductase activity
E	0016620	molecular_function	oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
E	0019285	biological_process	glycine betaine biosynthetic process from choline
E	0046872	molecular_function	metal ion binding
F	0008802	molecular_function	betaine-aldehyde dehydrogenase (NAD+) activity
F	0016491	molecular_function	oxidoreductase activity
F	0016620	molecular_function	oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
F	0019285	biological_process	glycine betaine biosynthetic process from choline
F	0046872	molecular_function	metal ion binding
G	0008802	molecular_function	betaine-aldehyde dehydrogenase (NAD+) activity
G	0016491	molecular_function	oxidoreductase activity
G	0016620	molecular_function	oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
G	0019285	biological_process	glycine betaine biosynthetic process from choline
G	0046872	molecular_function	metal ion binding
H	0008802	molecular_function	betaine-aldehyde dehydrogenase (NAD+) activity
H	0016491	molecular_function	oxidoreductase activity
H	0016620	molecular_function	oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
H	0019285	biological_process	glycine betaine biosynthetic process from choline
H	0046872	molecular_function	metal ion binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	19
Details	BINDING SITE FOR RESIDUE NAP A 1491

Chain	Residue
A	GLY150
A	THR228
A	GLY229
A	GLY230
A	THR233
A	VAL237
A	BME1492
A	GOL1501
A	HOH2410
A	HOH2411
A	HOH2412
A	TRP152
A	LYS176
A	SER178
A	GLU179
A	GLY207
A	GLY209
A	GLY213
A	PHE227

site_id	AC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE BME A 1492

Chain	Residue
A	GLY229
A	LEU253
A	GLY254
A	CYS286
A	GLU387
A	NAP1491

site_id	AC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE K A 1493

Chain	Residue
A	THR26
A	ILE27
A	ASP93
A	VAL180
A	HOH2033

site_id	AC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE K A 1494

Chain	Residue
A	LYS457
A	GLY460
A	HOH2376
B	LEU246
B	HOH2207

site_id	AC5
Number of Residues	7
Details	BINDING SITE FOR RESIDUE GOL A 1496

Chain	Residue
A	PHE4
A	GLU5
A	HOH2413
E	SER20
E	ARG40
E	ALA41
E	VAL212

site_id	AC6
Number of Residues	7
Details	BINDING SITE FOR RESIDUE GOL A 1497

Chain	Residue
A	ARG296
A	ASP376
A	ARG378
A	VAL397
A	HOH2311
A	HOH2414
A	HOH2416

site_id	AC7
Number of Residues	8
Details	BINDING SITE FOR RESIDUE GOL A 1498

Chain	Residue
A	ALA61
A	MET63
A	ARG68
A	HOH2129
A	HOH2417
C	LEU130
C	ARG131
C	HOH2126

site_id	AC8
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL A 1499

Chain	Residue
A	GLU6
A	GLN7
A	LYS8
A	TYR15

site_id	AC9
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL A 1500

Chain	Residue
A	ASN153
A	GLN157
A	VAL285
A	CYS286

site_id	BC1
Number of Residues	3
Details	BINDING SITE FOR RESIDUE GOL A 1501

Chain	Residue
A	GLY209
A	ARG210
A	NAP1491

site_id	BC2
Number of Residues	20
Details	BINDING SITE FOR RESIDUE NAP B 1491

Chain	Residue
B	ILE149
B	GLY150
B	TRP152
B	LYS176
B	SER178
B	GLU179
B	GLY207
B	SER208
B	GLY209
B	GLY213
B	GLN214
B	PHE227
B	THR228
B	GLY229
B	GLY230
B	THR233
B	VAL237
B	HOH2398
B	HOH2399
B	HOH2400

site_id	BC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE BME B 1492

Chain	Residue
B	GLY229
B	LEU253
B	GLY254
B	CYS286
B	PHE389
B	HOH2402

site_id	BC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE K B 1493

Chain	Residue
B	THR26
B	ILE27
B	ASP93
B	VAL180
B	HOH2042

site_id	BC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE K B 1494

Chain	Residue
A	LEU246
A	HOH2206
B	LYS457
B	GLY460
B	HOH2365

site_id	BC6
Number of Residues	8
Details	BINDING SITE FOR RESIDUE GOL B 1495

Chain	Residue
B	TRP161
B	GLU252
B	LEU415
B	GOL1496
B	HOH2370
B	HOH2371
B	HOH2403
B	HOH2404

site_id	BC7
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL B 1496

Chain	Residue
B	ASN153
B	GLN157
B	VAL285
B	CYS286
B	GOL1495

site_id	BC8
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL B 1497

Chain	Residue
B	GLU5
B	GLU6
B	GLN7
B	LYS8
B	TYR15

site_id	BC9
Number of Residues	19
Details	BINDING SITE FOR RESIDUE NAP C 1491

Chain	Residue
C	ILE149
C	GLY150
C	TRP152
C	LYS176
C	SER178
C	GLU179
C	GLY207
C	GLY209
C	ARG210
C	GLY213
C	GLN214
C	PHE227
C	THR228
C	GLY229
C	GLY230
C	THR233
C	HOH2155
C	HOH2360
C	HOH2361

site_id	CC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE K C 1493

Chain	Residue
C	THR26
C	ILE27
C	ASP93
C	VAL180
C	HOH2032

site_id	CC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL C 1495

Chain	Residue
A	ARG357
C	THR23
C	GLU25
C	LYS37

site_id	CC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE K C 1494

Chain	Residue
C	LYS457
C	GLY460
D	LEU246
D	HOH2182
D	HOH2198

site_id	CC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL C 1496

Chain	Residue
C	PHE4
C	GLN7
C	LYS187
C	HOH2005

site_id	CC5
Number of Residues	7
Details	BINDING SITE FOR RESIDUE GOL C 1497

Chain	Residue
C	TYR154
C	GLN157
C	VAL285
C	HOH2146
C	HOH2363
C	HOH2364
C	HOH2367

site_id	CC6
Number of Residues	19
Details	BINDING SITE FOR RESIDUE NAP D 1491

Chain	Residue
D	ILE149
D	GLY150
D	LYS176
D	SER178
D	GLU179
D	GLY207
D	GLY209
D	GLY213
D	PHE227
D	GLY229
D	GLY230
D	THR233
D	VAL237
D	BME1492
D	HOH2174
D	HOH2175
D	HOH2354
D	HOH2355
D	HOH2356

site_id	CC7
Number of Residues	10
Details	BINDING SITE FOR RESIDUE BME D 1492

Chain	Residue
D	ALA151
D	GLY229
D	GLY230
D	GLY254
D	CYS286
D	GLU387
D	NAP1491
D	HOH2357
D	HOH2358
D	HOH2359

site_id	CC8
Number of Residues	4
Details	BINDING SITE FOR RESIDUE K D 1493

Chain	Residue
D	THR26
D	ILE27
D	ASP93
D	VAL180

site_id	CC9
Number of Residues	6
Details	BINDING SITE FOR RESIDUE K D 1494

Chain	Residue
C	LEU246
C	GLU248
C	HOH2185
C	HOH2198
D	LYS457
D	GLY460

site_id	DC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL D 1495

Chain	Residue
D	GLU6
D	GLN7
D	LYS8
D	TYR15
D	HOH2360
F	LYS37

site_id	DC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL D 1496

Chain	Residue
D	TYR154
D	GLN157
D	HOH2312
D	HOH2361
D	HOH2362

site_id	DC3
Number of Residues	21
Details	BINDING SITE FOR RESIDUE NAP E 1491

Chain	Residue
E	ILE149
E	GLY150
E	TRP152
E	LYS176
E	SER178
E	GLU179
E	GLY207
E	GLY209
E	GLY213
E	GLN214
E	PHE227
E	THR228
E	GLY229
E	GLY230
E	THR233
E	HOH2176
E	HOH2182
E	HOH2349
E	HOH2350
E	HOH2351
E	HOH2352

site_id	DC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE K E 1493

Chain	Residue
E	THR26
E	ILE27
E	ASP93
E	VAL180
E	HOH2034

site_id	DC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL E 1495

Chain	Residue
E	GLN157
E	VAL285
E	HOH2354
E	HOH2355
E	HOH2356

site_id	DC6
Number of Residues	5
Details	BINDING SITE FOR RESIDUE K E 1494

Chain	Residue
E	LYS457
E	GLY460
E	HOH2325
F	LEU246
F	HOH2185

site_id	DC7
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL E 1496

Chain	Residue
E	ALA304
E	LEU307
E	HOH2230
E	HOH2357

site_id	DC8
Number of Residues	20
Details	BINDING SITE FOR RESIDUE NAP F 1491

Chain	Residue
F	ILE149
F	GLY150
F	TRP152
F	LYS176
F	SER178
F	GLU179
F	GLY207
F	GLY209
F	ARG210
F	GLY213
F	GLN214
F	PHE227
F	THR228
F	GLY229
F	GLY230
F	THR233
F	BME1492
F	HOH2179
F	HOH2344
F	HOH2345

site_id	DC9
Number of Residues	6
Details	BINDING SITE FOR RESIDUE BME F 1492

Chain	Residue
F	GLY229
F	GLY230
F	CYS286
F	GLU387
F	NAP1491
F	HOH2344

site_id	EC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE K F 1493

Chain	Residue
F	THR26
F	ILE27
F	ASP93
F	VAL180
F	HOH2036

site_id	EC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE K F 1494

Chain	Residue
E	LEU246
E	HOH2189
E	HOH2207
F	LYS457
F	GLY460

site_id	EC3
Number of Residues	7
Details	BINDING SITE FOR RESIDUE GOL F 1495

Chain	Residue
F	TYR154
F	GLN157
F	TRP161
F	VAL285
F	HOH2156
F	HOH2346
F	HOH2347

site_id	EC4
Number of Residues	21
Details	BINDING SITE FOR RESIDUE NAP G 1491

Chain	Residue
G	ILE149
G	GLY150
G	TRP152
G	LYS176
G	SER178
G	GLU179
G	GLY207
G	SER208
G	GLY209
G	GLY213
G	PHE227
G	THR228
G	GLY230
G	THR233
G	VAL237
G	BME1492
G	HOH2181
G	HOH2353
G	HOH2354
G	HOH2355
G	HOH2356

site_id	EC5
Number of Residues	10
Details	BINDING SITE FOR RESIDUE BME G 1492

Chain	Residue
G	ALA151
G	GLY229
G	GLY230
G	LEU253
G	GLY254
G	CYS286
G	GLU387
G	PHE389
G	NAP1491
G	HOH2149

site_id	EC6
Number of Residues	4
Details	BINDING SITE FOR RESIDUE K G 1493

Chain	Residue
G	THR26
G	ILE27
G	ASP93
G	VAL180

site_id	EC7
Number of Residues	5
Details	BINDING SITE FOR RESIDUE K G 1494

Chain	Residue
G	LYS457
G	GLY460
H	LEU246
H	HOH2164
H	HOH2175

site_id	EC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL G 1495

Chain	Residue
G	TRP161
G	GLU252
G	GOL1496
G	HOH2336
G	HOH2358
G	HOH2359

site_id	EC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL G 1496

Chain	Residue
G	TYR154
G	GLN157
G	GOL1495
G	HOH2151
G	HOH2217

site_id	FC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL G 1497

Chain	Residue
G	PHE4
G	GLN7
G	LYS187
G	HOH2360

site_id	FC2
Number of Residues	16
Details	BINDING SITE FOR RESIDUE NAP H 1491

Chain	Residue
H	GLY150
H	TRP152
H	LYS176
H	SER178
H	GLU179
H	GLY207
H	SER208
H	GLY209
H	PHE227
H	GLY229
H	GLY230
H	THR233
H	VAL237
H	PHE389
H	HOH2315
H	HOH2316

site_id	FC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE K H 1493

Chain	Residue
H	THR26
H	ILE27
H	ASP93
H	VAL180
H	HOH2080

site_id	FC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE K H 1494

Chain	Residue
G	LEU246
G	HOH2186
G	HOH2197
H	LYS457
H	GLY460

Functional Information from PROSITE/UniProt

site_id	PS00070
Number of Residues	12
Details	ALDEHYDE_DEHYDR_CYS Aldehyde dehydrogenases cysteine active site. FfSSGQVCTNGT

Chain	Residue	Details
C	PHE279-THR290
A	PHE279-THR290

site_id	PS00687
Number of Residues	8
Details	ALDEHYDE_DEHYDR_GLU Aldehyde dehydrogenases glutamic acid active site. MELGGKSP

Chain	Residue	Details
C	MET251-PRO258
A	MET251-PRO258

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	ACT_SITE: Charge relay system => ECO:0000255\|HAMAP-Rule:MF_00804, ECO:0000269\|PubMed:19013472

Chain	Residue	Details
C	LYS162
G	GLU464
H	LYS162
H	GLU464
C	GLU464
E	LYS162
E	GLU464
D	LYS162
D	GLU464
F	LYS162
F	GLU464
G	LYS162

site_id	SWS_FT_FI2
Number of Residues	2
Details	ACT_SITE: Proton acceptor => ECO:0000255\|HAMAP-Rule:MF_00804, ECO:0000269\|PubMed:19013472

Chain	Residue	Details
C	GLU252
E	GLU252
D	GLU252
F	GLU252
G	GLU252
H	GLU252

site_id	SWS_FT_FI3
Number of Residues	2
Details	ACT_SITE: Nucleophile => ECO:0000305\|PubMed:21732915

Chain	Residue	Details
C	CSO286
E	CSO286
D	CYS286
F	CYS286
G	CYS286
H	CYS286

site_id	SWS_FT_FI4
Number of Residues	14
Details	BINDING:

Chain	Residue	Details
C	THR26
E	ASP93
E	VAL180
E	LEU246
E	LYS457
E	GLY460
D	THR26
D	ILE27
D	ASP93
D	VAL180
D	LEU246
C	ILE27
D	LYS457
D	GLY460
F	THR26
F	ILE27
F	ASP93
F	VAL180
F	LEU246
F	LYS457
F	GLY460
G	THR26
C	ASP93
G	ILE27
G	ASP93
G	VAL180
G	LEU246
G	LYS457
G	GLY460
H	THR26
H	ILE27
H	ASP93
H	VAL180
C	VAL180
H	LEU246
H	LYS457
H	GLY460
C	LEU246
C	LYS457
C	GLY460
E	THR26
E	ILE27

site_id	SWS_FT_FI5
Number of Residues	10
Details	BINDING: BINDING => ECO:0000269\|PubMed:21732915, ECO:0007744\|PDB:2WOX

Chain	Residue	Details
C	GLY150
E	GLU387
D	GLY150
D	LYS176
D	GLY209
D	GLY230
D	GLU387
F	GLY150
F	LYS176
F	GLY209
F	GLY230
C	LYS176
F	GLU387
G	GLY150
G	LYS176
G	GLY209
G	GLY230
G	GLU387
H	GLY150
H	LYS176
H	GLY209
H	GLY230
C	GLY209
H	GLU387
C	GLY230
C	GLU387
E	GLY150
E	LYS176
E	GLY209
E	GLY230

site_id	SWS_FT_FI6
Number of Residues	2
Details	BINDING: covalent => ECO:0000269\|PubMed:21732915, ECO:0007744\|PDB:2WOX

Chain	Residue	Details
C	CSO286
E	CSO286
D	CYS286
F	CYS286
G	CYS286
H	CYS286

site_id	SWS_FT_FI7
Number of Residues	2
Details	SITE: Seems to be a necessary countercharge to the potassium cations

Chain	Residue	Details
C	GLU248
E	GLU248
D	GLU248
F	GLU248
G	GLU248
H	GLU248

site_id	SWS_FT_FI8
Number of Residues	2
Details	MOD_RES: Cysteine sulfenic acid (-SOH) => ECO:0000255\|HAMAP-Rule:MF_00804, ECO:0000269\|PubMed:19013472

Chain	Residue	Details
C	CSO286
E	CSO286
D	CYS286
F	CYS286
G	CYS286
H	CYS286

Catalytic Information from CSA

site_id	CSA1
Number of Residues	2
Details	Annotated By Reference To The Literature 1a4s

Chain	Residue	Details
C	ASN153
C	GLU252

site_id	CSA2
Number of Residues	2
Details	Annotated By Reference To The Literature 1a4s

Chain	Residue	Details
E	ASN153
E	GLU252

site_id	CSA3
Number of Residues	3
Details	Annotated By Reference To The Literature 1a4s

Chain	Residue	Details
A	CYS286
A	ASN153
A	GLU252

site_id	CSA4
Number of Residues	3
Details	Annotated By Reference To The Literature 1a4s

Chain	Residue	Details
B	CYS286
B	ASN153
B	GLU252

site_id	CSA5
Number of Residues	3
Details	Annotated By Reference To The Literature 1a4s

Chain	Residue	Details
D	CYS286
D	ASN153
D	GLU252

site_id	CSA6
Number of Residues	3
Details	Annotated By Reference To The Literature 1a4s

Chain	Residue	Details
F	CYS286
F	ASN153
F	GLU252

site_id	CSA7
Number of Residues	3
Details	Annotated By Reference To The Literature 1a4s

Chain	Residue	Details
G	CYS286
G	ASN153
G	GLU252

site_id	CSA8
Number of Residues	3
Details	Annotated By Reference To The Literature 1a4s

Chain	Residue	Details
H	CYS286
H	ASN153
H	GLU252

		Sequence (fasta)
		PDBx/mmCIF
		PDBML format (no-atom)
		PDB format (full)
		Validation report (PDF)
		EDMap 2fo-fc (MTZ)