Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

1NVM

Crystal structure of a bifunctional aldolase-dehydrogenase : sequestering a reactive and volatile intermediate

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0003824	molecular_function	catalytic activity
A	0003852	molecular_function	2-isopropylmalate synthase activity
A	0005515	molecular_function	protein binding
A	0008701	molecular_function	4-hydroxy-2-oxovalerate aldolase activity
A	0009056	biological_process	catabolic process
A	0009098	biological_process	L-leucine biosynthetic process
A	0016829	molecular_function	lyase activity
A	0016833	molecular_function	oxo-acid-lyase activity
A	0019336	biological_process	phenol-containing compound catabolic process
A	0030145	molecular_function	manganese ion binding
A	0043640	biological_process	benzoate catabolic process via hydroxylation
A	0046872	molecular_function	metal ion binding
B	0005515	molecular_function	protein binding
B	0008774	molecular_function	acetaldehyde dehydrogenase (acetylating) activity
B	0009056	biological_process	catabolic process
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	0019336	biological_process	phenol-containing compound catabolic process
B	0050661	molecular_function	NADP binding
B	0051287	molecular_function	NAD binding
C	0003824	molecular_function	catalytic activity
C	0003852	molecular_function	2-isopropylmalate synthase activity
C	0005515	molecular_function	protein binding
C	0008701	molecular_function	4-hydroxy-2-oxovalerate aldolase activity
C	0009056	biological_process	catabolic process
C	0009098	biological_process	L-leucine biosynthetic process
C	0016829	molecular_function	lyase activity
C	0016833	molecular_function	oxo-acid-lyase activity
C	0019336	biological_process	phenol-containing compound catabolic process
C	0030145	molecular_function	manganese ion binding
C	0043640	biological_process	benzoate catabolic process via hydroxylation
C	0046872	molecular_function	metal ion binding
D	0005515	molecular_function	protein binding
D	0008774	molecular_function	acetaldehyde dehydrogenase (acetylating) activity
D	0009056	biological_process	catabolic process
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	0019336	biological_process	phenol-containing compound catabolic process
D	0050661	molecular_function	NADP binding
D	0051287	molecular_function	NAD binding
E	0003824	molecular_function	catalytic activity
E	0003852	molecular_function	2-isopropylmalate synthase activity
E	0005515	molecular_function	protein binding
E	0008701	molecular_function	4-hydroxy-2-oxovalerate aldolase activity
E	0009056	biological_process	catabolic process
E	0009098	biological_process	L-leucine biosynthetic process
E	0016829	molecular_function	lyase activity
E	0016833	molecular_function	oxo-acid-lyase activity
E	0019336	biological_process	phenol-containing compound catabolic process
E	0030145	molecular_function	manganese ion binding
E	0043640	biological_process	benzoate catabolic process via hydroxylation
E	0046872	molecular_function	metal ion binding
F	0005515	molecular_function	protein binding
F	0008774	molecular_function	acetaldehyde dehydrogenase (acetylating) activity
F	0009056	biological_process	catabolic process
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	0019336	biological_process	phenol-containing compound catabolic process
F	0050661	molecular_function	NADP binding
F	0051287	molecular_function	NAD binding
G	0003824	molecular_function	catalytic activity
G	0003852	molecular_function	2-isopropylmalate synthase activity
G	0005515	molecular_function	protein binding
G	0008701	molecular_function	4-hydroxy-2-oxovalerate aldolase activity
G	0009056	biological_process	catabolic process
G	0009098	biological_process	L-leucine biosynthetic process
G	0016829	molecular_function	lyase activity
G	0016833	molecular_function	oxo-acid-lyase activity
G	0019336	biological_process	phenol-containing compound catabolic process
G	0030145	molecular_function	manganese ion binding
G	0043640	biological_process	benzoate catabolic process via hydroxylation
G	0046872	molecular_function	metal ion binding
H	0005515	molecular_function	protein binding
H	0008774	molecular_function	acetaldehyde dehydrogenase (acetylating) activity
H	0009056	biological_process	catabolic process
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	0019336	biological_process	phenol-containing compound catabolic process
H	0050661	molecular_function	NADP binding
H	0051287	molecular_function	NAD binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MN A 3504

Chain	Residue
A	ASP18
A	HIS200
A	HIS202
A	OXL3508
A	HOH3614

site_id	AC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MN C 3505

Chain	Residue
C	HOH3568
C	ASP18
C	HIS200
C	HIS202
C	OXL3509

site_id	AC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MN E 3506

Chain	Residue
E	ASP18
E	HIS200
E	HIS202
E	OXL3510
E	HOH3624

site_id	AC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MN G 3507

Chain	Residue
G	ASP18
G	HIS200
G	HIS202
G	OXL3511
G	HOH3679

site_id	AC5
Number of Residues	9
Details	BINDING SITE FOR RESIDUE OXL A 3508

Chain	Residue
A	ARG17
A	ASP18
A	PHE139
A	MET141
A	SER171
A	HIS200
A	HIS202
A	TYR291
A	MN3504

site_id	AC6
Number of Residues	11
Details	BINDING SITE FOR RESIDUE OXL C 3509

Chain	Residue
C	ARG17
C	ASP18
C	PHE139
C	MET141
C	SER171
C	HIS200
C	HIS202
C	TYR291
C	MN3505
C	HOH3568
C	HOH3651

site_id	AC7
Number of Residues	11
Details	BINDING SITE FOR RESIDUE OXL E 3510

Chain	Residue
E	ARG17
E	ASP18
E	PHE139
E	MET141
E	SER171
E	HIS200
E	HIS202
E	TYR291
E	MN3506
E	HOH3624
E	HOH3661

site_id	AC8
Number of Residues	9
Details	BINDING SITE FOR RESIDUE OXL G 3511

Chain	Residue
G	ARG17
G	ASP18
G	PHE139
G	MET141
G	SER171
G	HIS200
G	TYR291
G	MN3507
G	HOH3637

site_id	AC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 A 3512

Chain	Residue
A	THR28
A	LEU29
A	ARG66
A	HIS67
A	HOH3701

site_id	BC1
Number of Residues	1
Details	BINDING SITE FOR RESIDUE SO4 A 3513

Chain	Residue
A	ARG24

site_id	BC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 C 3514

Chain	Residue
C	THR28
C	LEU29
C	ARG66
C	HIS67
C	HOH3754

site_id	BC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 C 3515

Chain	Residue
C	ARG24
C	GLN26
C	HOH3769
C	HOH3848
C	HOH3900
C	HOH3903

site_id	BC4
Number of Residues	2
Details	BINDING SITE FOR RESIDUE SO4 C 3516

Chain	Residue
A	VAL314
C	TYR258

site_id	BC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 E 3517

Chain	Residue
E	THR28
E	LEU29
E	ARG66
E	HIS67
E	HOH3701

site_id	BC6
Number of Residues	2
Details	BINDING SITE FOR RESIDUE SO4 E 3518

Chain	Residue
E	TYR258
E	HOH3889

site_id	BC7
Number of Residues	8
Details	BINDING SITE FOR RESIDUE SO4 F 3519

Chain	Residue
F	GLY13
F	ASN14
F	ILE15
F	SER80
F	HOH3532
F	HOH3714
F	HOH3755
F	HOH3782

site_id	BC8
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 G 3520

Chain	Residue
G	THR28
G	LEU29
G	ARG66
G	HIS67
G	HOH3816

site_id	BC9
Number of Residues	1
Details	BINDING SITE FOR RESIDUE SO4 G 3521

Chain	Residue
G	TYR258

site_id	CC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 E 3522

Chain	Residue
E	LYS8
E	HIS82
E	HOH3638
E	HOH3648

site_id	CC2
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 F 3523

Chain	Residue
C	GLN104
F	SER82
F	ALA83
F	HIS84
F	VAL85
F	HOH3715
F	HOH3828

site_id	CC3
Number of Residues	34
Details	BINDING SITE FOR RESIDUE NAD B 3501

Chain	Residue
B	ILE10
B	GLY11
B	SER12
B	GLY13
B	ASN14
B	ILE15
B	VAL36
B	GLY37
B	ILE38
B	ALA78
B	THR79
B	SER80
B	LEU103
B	THR104
B	PRO105
B	CYS132
B	SER163
B	GLY165
B	PRO166
B	GLY167
B	THR168
B	ASN171
B	ASN290
B	LEU291
B	HOH3562
B	HOH3571
B	HOH3585
B	HOH3594
B	HOH3632
B	HOH3644
B	HOH3702
B	HOH3744
B	HOH3877
B	HOH3890

site_id	CC4
Number of Residues	27
Details	BINDING SITE FOR RESIDUE NAD D 3502

Chain	Residue
D	ILE10
D	GLY11
D	SER12
D	GLY13
D	ASN14
D	ILE15
D	ILE38
D	ALA78
D	THR79
D	SER80
D	ALA83
D	LEU103
D	THR104
D	PRO105
D	CYS132
D	SER163
D	GLY165
D	PRO166
D	GLY167
D	THR168
D	ASN171
D	ASN290
D	HOH3521
D	HOH3536
D	HOH3574
D	HOH3607
D	HOH3780

site_id	CC5
Number of Residues	30
Details	BINDING SITE FOR RESIDUE NAD H 3503

Chain	Residue
H	ILE10
H	GLY11
H	SER12
H	GLY13
H	ASN14
H	ILE15
H	ILE38
H	ALA78
H	THR79
H	SER80
H	ALA83
H	LEU103
H	THR104
H	PRO105
H	CYS132
H	SER163
H	GLY165
H	PRO166
H	GLY167
H	THR168
H	ASN171
H	ASN290
H	MET294
H	HOH3504
H	HOH3571
H	HOH3588
H	HOH3602
H	HOH3648
H	HOH3726
H	HOH3771

site_id	CC6
Number of Residues	8
Details	BINDING SITE FOR RESIDUE MPD C 3524

Chain	Residue
A	ARG248
A	LEU249
C	ALA174
C	SER176
C	ASP179
C	HOH3676
C	HOH3793
C	HOH3839

site_id	CC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MPD A 3525

Chain	Residue
A	ALA174
A	SER176
A	ASP179
A	HOH3838
C	ARG248
C	LEU249

site_id	CC8
Number of Residues	7
Details	BINDING SITE FOR RESIDUE MPD G 3526

Chain	Residue
E	ARG248
E	LEU249
G	ALA174
G	SER176
G	ASP179
G	HOH3650
G	HOH3760

site_id	CC9
Number of Residues	4
Details	BINDING SITE FOR RESIDUE MPD E 3527

Chain	Residue
E	ALA174
E	SER176
E	ASP179
G	LEU249

site_id	DC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MPD B 3528

Chain	Residue
B	GLU61
B	LEU90
B	GLN93
B	HOH3626
B	HOH3848
G	ARG130

site_id	DC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MPD C 3529

Chain	Residue
B	HOH3597
C	ARG130
C	ASN131
F	ALA89
F	LEU90
F	GLN93

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1008
Details	Domain: {"description":"Pyruvate carboxyltransferase","evidences":[{"source":"HAMAP-Rule","id":"MF_01656","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

site_id	SWS_FT_FI2
Number of Residues	4
Details	Active site: {"description":"Proton acceptor","evidences":[{"source":"HAMAP-Rule","id":"MF_01656","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

site_id	SWS_FT_FI3
Number of Residues	16
Details	Binding site: {"evidences":[{"source":"HAMAP-Rule","id":"MF_01656","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

site_id	SWS_FT_FI4
Number of Residues	8
Details	Binding site: {"evidences":[{"source":"HAMAP-Rule","id":"MF_01656","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"12764229","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

site_id	SWS_FT_FI5
Number of Residues	4
Details	Site: {"description":"Transition state stabilizer","evidences":[{"source":"HAMAP-Rule","id":"MF_01656","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

site_id	SWS_FT_FI6
Number of Residues	4
Details	Active site: {"description":"Acyl-thioester intermediate","evidences":[{"source":"HAMAP-Rule","id":"MF_01657","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

site_id	SWS_FT_FI7
Number of Residues	48
Details	Binding site: {"evidences":[{"source":"HAMAP-Rule","id":"MF_01657","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"12764229","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

Catalytic Information from CSA

site_id	CSA1
Number of Residues	2
Details	a catalytic site defined by CSA, PubMed 12764229

Chain	Residue	Details
A	TYR291
A	HIS21

site_id	CSA2
Number of Residues	2
Details	a catalytic site defined by CSA, PubMed 12764229

Chain	Residue	Details
C	TYR291
C	HIS21

site_id	CSA3
Number of Residues	2
Details	a catalytic site defined by CSA, PubMed 12764229

Chain	Residue	Details
E	TYR291
E	HIS21

site_id	CSA4
Number of Residues	2
Details	a catalytic site defined by CSA, PubMed 12764229

Chain	Residue	Details
G	TYR291
G	HIS21

site_id	MCSA1
Number of Residues	5
Details	M-CSA 652

Chain	Residue	Details
A	ASP18	metal ligand
A	HIS21	proton acceptor, proton donor
A	HIS200	metal ligand
A	HIS202	metal ligand
A	TYR291	proton acceptor, proton donor

site_id	MCSA2
Number of Residues	5
Details	M-CSA 652

Chain	Residue	Details
C	ASP18	metal ligand
C	HIS21	proton acceptor, proton donor
C	HIS200	metal ligand
C	HIS202	metal ligand
C	TYR291	proton acceptor, proton donor

site_id	MCSA3
Number of Residues	5
Details	M-CSA 652

Chain	Residue	Details
E	ASP18	metal ligand
E	HIS21	proton acceptor, proton donor
E	HIS200	metal ligand
E	HIS202	metal ligand
E	TYR291	proton acceptor, proton donor

site_id	MCSA4
Number of Residues	5
Details	M-CSA 652

Chain	Residue	Details
G	ASP18	metal ligand
G	HIS21	proton acceptor, proton donor
G	HIS200	metal ligand
G	HIS202	metal ligand
G	TYR291	proton acceptor, proton donor

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