Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

3ZQA

CRYSTALLOGRAPHIC STRUCTURE OF BETAINE ALDEHYDE DEHYDROGENASE MUTANT C286A FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH NADPH

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

Functional Information from PDB Data

site_id	AC1
Number of Residues	8
Details	BINDING SITE FOR RESIDUE GOL A 1491

Chain	Residue
A	TYR340
A	GLU387
A	NDP1500
A	HOH2402
A	HOH2405
A	HOH2500
A	HOH2551
A	HOH2643

site_id	AC2
Number of Residues	10
Details	BINDING SITE FOR RESIDUE GOL A 1492

Chain	Residue
A	TRP444
A	GLY445
A	PG41495
A	HOH2343
A	HOH2603
A	HOH2604
A	HOH2644
A	HOH2645
A	HOH2646
A	MET276

site_id	AC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL A 1493

Chain	Residue
A	PHE4
A	GLU5
A	GLN7
A	LYS187
A	GOL1494
A	HOH2013

site_id	AC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL A 1494

Chain	Residue
A	GLU5
A	GLU6
A	GLN7
A	LYS8
A	TYR15
A	GOL1493

site_id	AC5
Number of Residues	12
Details	BINDING SITE FOR RESIDUE PG4 A 1495

Chain	Residue
A	GLN157
A	SER447
A	GOL1492
A	EDO1498
A	GOL1499
A	NDP1500
A	HOH2343
A	HOH2346
A	HOH2400
A	HOH2609
A	HOH2646
A	HOH2647

site_id	AC6
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL A 1496

Chain	Residue
A	ARG269
A	GLN422
A	ASN442
B	GLU482

site_id	AC7
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL A 1497

Chain	Residue
A	SER336
A	TYR340
A	GLU386
A	HOH2499

site_id	AC8
Number of Residues	8
Details	BINDING SITE FOR RESIDUE EDO A 1498

Chain	Residue
A	ASN153
A	VAL285
A	ALA286
A	THR287
A	PG41495
A	GOL1499
A	NDP1500
A	HOH2445

site_id	AC9
Number of Residues	8
Details	BINDING SITE FOR RESIDUE GOL A 1499

Chain	Residue
A	TRP161
A	GLU252
A	VAL453
A	GLU464
A	PG41495
A	EDO1498
A	NDP1500
A	HOH2610

site_id	BC1
Number of Residues	39
Details	BINDING SITE FOR RESIDUE NDP A 1500

Chain	Residue
A	HOH2410
A	HOH2496
A	HOH2500
A	HOH2648
A	HOH2649
A	HOH2650
A	ILE149
A	GLY150
A	ALA151
A	TRP152
A	ASN153
A	LYS176
A	SER178
A	GLU179
A	SER208
A	GLY209
A	GLY213
A	PHE227
A	THR228
A	GLY229
A	GLY230
A	THR233
A	VAL237
A	GLU252
A	LEU253
A	GLY254
A	ALA286
A	GLU387
A	PHE389
A	GOL1491
A	PG41495
A	EDO1498
A	GOL1499
A	HOH2341
A	HOH2355
A	HOH2356
A	HOH2377
A	HOH2385
A	HOH2405

site_id	BC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE K A 1501

Chain	Residue
A	THR26
A	ILE27
A	ASP93
A	VAL180
A	HOH2091

site_id	BC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE K A 1502

Chain	Residue
A	LYS457
A	GLY460
A	HOH2344
B	LEU246

site_id	BC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL B 1491

Chain	Residue
A	HOH2636
B	MET276
B	HOH2392
B	HOH2420

site_id	BC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL B 1492

Chain	Residue
B	GLN157
B	GOL1495
B	HOH2252
B	HOH2254
B	HOH2326
B	HOH2328

site_id	BC6
Number of Residues	7
Details	BINDING SITE FOR RESIDUE GOL B 1493

Chain	Residue
B	PHE4
B	GLU5
B	GLN7
B	LYS187
B	HOH2009
B	HOH2012
B	HOH2017

site_id	BC7
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL B 1494

Chain	Residue
B	GLU6
B	GLN7
B	LYS8
B	TYR15
B	HOH2012

site_id	BC8
Number of Residues	11
Details	BINDING SITE FOR RESIDUE GOL B 1495

Chain	Residue
B	TRP161
B	GLU252
B	ILE438
B	SER447
B	VAL453
B	GLU464
B	GOL1492
B	NDP1498
B	HOH2254
B	HOH2309
B	HOH2328

site_id	BC9
Number of Residues	3
Details	BINDING SITE FOR RESIDUE GOL B 1496

Chain	Residue
B	GLY209
B	ARG210
B	NDP1498

site_id	CC1
Number of Residues	2
Details	BINDING SITE FOR RESIDUE GOL B 1497

Chain	Residue
B	SER336
B	GLY339

site_id	CC2
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NDP B 1498

Chain	Residue
B	ILE149
B	GLY150
B	ALA151
B	TRP152
B	ASN153
B	LYS176
B	SER178
B	GLU179
B	SER208
B	GLY209
B	PHE227
B	THR228
B	GLY229
B	GLY230
B	THR233
B	VAL237
B	GLU252
B	LEU253
B	GLY254
B	ALA286
B	GLU387
B	PHE389
B	GOL1495
B	GOL1496
B	HOH2261
B	HOH2278
B	HOH2282
B	HOH2294
B	HOH2309
B	HOH2346
B	HOH2364

site_id	CC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE K B 1499

Chain	Residue
A	LEU246
A	HOH2392
A	HOH2393
B	LYS457
B	GLY460

site_id	CC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE K B 1500

Chain	Residue
B	THR26
B	ILE27
B	ASP93
B	VAL180
B	HOH2066

site_id	CC5
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL C 1491

Chain	Residue
C	PHE4
C	GLU5
C	GLN7
C	LYS187

site_id	CC6
Number of Residues	9
Details	BINDING SITE FOR RESIDUE GOL C 1492

Chain	Residue
C	TRP161
C	GLU252
C	GLU464
C	NDP1495
C	TOE1496
C	EDO1497
C	HOH2237
C	HOH2373
C	HOH2405

site_id	CC7
Number of Residues	3
Details	BINDING SITE FOR RESIDUE GOL C 1493

Chain	Residue
C	ARG314
C	LEU315
C	THR323

site_id	CC8
Number of Residues	3
Details	BINDING SITE FOR RESIDUE GOL C 1494

Chain	Residue
C	SER336
C	GLY339
C	TYR340

site_id	CC9
Number of Residues	33
Details	BINDING SITE FOR RESIDUE NDP C 1495

Chain	Residue
C	ILE149
C	GLY150
C	ALA151
C	TRP152
C	ASN153
C	LYS176
C	SER178
C	GLU179
C	GLY207
C	GLY209
C	PHE227
C	THR228
C	GLY229
C	GLY230
C	THR233
C	VAL237
C	GLU252
C	LEU253
C	GLY254
C	ALA286
C	GLU387
C	PHE389
C	GOL1492
C	EDO1497
C	HOH2176
C	HOH2180
C	HOH2213
C	HOH2230
C	HOH2237
C	HOH2296
C	HOH2329
C	HOH2405
C	HOH2408

site_id	DC1
Number of Residues	9
Details	BINDING SITE FOR RESIDUE TOE C 1496

Chain	Residue
C	THR108
C	GLN157
C	SER447
C	GOL1492
C	EDO1497
C	HOH2184
C	HOH2371
C	HOH2405
C	HOH2410

site_id	DC2
Number of Residues	8
Details	BINDING SITE FOR RESIDUE EDO C 1497

Chain	Residue
C	ASN153
C	VAL285
C	ALA286
C	THR287
C	GOL1492
C	NDP1495
C	TOE1496
C	HOH2263

site_id	DC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE K C 1498

Chain	Residue
C	THR26
C	ILE27
C	ASP93
C	VAL180
C	HOH2290

site_id	DC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE K C 1499

Chain	Residue
C	LYS457
C	GLY460
D	LEU246

site_id	DC5
Number of Residues	7
Details	BINDING SITE FOR RESIDUE GOL D 1491

Chain	Residue
D	GLU5
D	GLU6
D	GLN7
D	LYS8
D	TYR15
D	HOH2255
D	HOH2256

site_id	DC6
Number of Residues	7
Details	BINDING SITE FOR RESIDUE GOL D 1492

Chain	Residue
D	GLN157
D	GOL1493
D	HOH2243
D	HOH2245
D	HOH2306
D	HOH2406
D	HOH2408

site_id	DC7
Number of Residues	9
Details	BINDING SITE FOR RESIDUE GOL D 1493

Chain	Residue
D	TRP161
D	GLU252
D	SER447
D	GLU464
D	GOL1492
D	NDP1496
D	HOH2290
D	HOH2306
D	HOH2406

site_id	DC8
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL D 1494

Chain	Residue
D	PHE4
D	GLN7
D	LYS187
D	HOH2256

site_id	DC9
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL D 1495

Chain	Residue
A	ALA2
A	HOH2001
D	LYS236
D	NDP1496

site_id	EC1
Number of Residues	33
Details	BINDING SITE FOR RESIDUE NDP D 1496

Chain	Residue
D	ILE149
D	GLY150
D	ALA151
D	TRP152
D	ASN153
D	LYS176
D	SER178
D	GLU179
D	GLY207
D	SER208
D	GLY209
D	GLY213
D	PHE227
D	THR228
D	GLY229
D	GLY230
D	THR233
D	VAL237
D	GLU252
D	LEU253
D	GLY254
D	ALA286
D	GLU387
D	PHE389
D	GOL1493
D	GOL1495
D	HOH2241
D	HOH2269
D	HOH2278
D	HOH2290
D	HOH2406
D	HOH2407
D	HOH2409

site_id	EC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE K D 1497

Chain	Residue
D	THR26
D	ILE27
D	ASP93
D	VAL180
D	HOH2079

site_id	EC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE K D 1498

Chain	Residue
C	LEU246
C	HOH2234
D	LYS457
D	GLY460

Functional Information from PROSITE/UniProt

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

Chain	Residue	Details
A	MET251-PRO258

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	8
Details	Active site: {"description":"Charge relay system","evidences":[{"source":"HAMAP-Rule","id":"MF_00804","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"19013472","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

site_id	SWS_FT_FI2
Number of Residues	4
Details	Active site: {"description":"Proton acceptor","evidences":[{"source":"HAMAP-Rule","id":"MF_00804","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"19013472","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

site_id	SWS_FT_FI3
Number of Residues	4
Details	Active site: {"description":"Nucleophile","evidences":[{"source":"PubMed","id":"21732915","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

site_id	SWS_FT_FI4
Number of Residues	28
Details	Binding site: {}

Chain

Residue

Details

site_id	SWS_FT_FI5
Number of Residues	44
Details	Binding site: {"evidences":[{"source":"PubMed","id":"21732915","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"2WOX","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI6
Number of Residues	4
Details	Binding site: {"description":"covalent","evidences":[{"source":"PubMed","id":"21732915","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"2WOX","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI7
Number of Residues	4
Details	Site: {"description":"Seems to be a necessary countercharge to the potassium cations"}

Chain

Residue

Details

site_id	SWS_FT_FI8
Number of Residues	4
Details	Modified residue: {"description":"Cysteine sulfenic acid (-SOH)","evidences":[{"source":"HAMAP-Rule","id":"MF_00804","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"19013472","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

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