Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

4AUB

the complex Structure of the bacterial aldo-keto reductase AKR14A1 with NADP and citrate

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0006974	biological_process	DNA damage response
A	0016491	molecular_function	oxidoreductase activity
A	0016616	molecular_function	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
A	0051596	biological_process	methylglyoxal catabolic process
B	0006974	biological_process	DNA damage response
B	0016491	molecular_function	oxidoreductase activity
B	0016616	molecular_function	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
B	0051596	biological_process	methylglyoxal catabolic process
C	0006974	biological_process	DNA damage response
C	0016491	molecular_function	oxidoreductase activity
C	0016616	molecular_function	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
C	0051596	biological_process	methylglyoxal catabolic process
D	0006974	biological_process	DNA damage response
D	0016491	molecular_function	oxidoreductase activity
D	0016616	molecular_function	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
D	0051596	biological_process	methylglyoxal catabolic process
E	0006974	biological_process	DNA damage response
E	0016491	molecular_function	oxidoreductase activity
E	0016616	molecular_function	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
E	0051596	biological_process	methylglyoxal catabolic process
F	0006974	biological_process	DNA damage response
F	0016491	molecular_function	oxidoreductase activity
F	0016616	molecular_function	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
F	0051596	biological_process	methylglyoxal catabolic process
G	0006974	biological_process	DNA damage response
G	0016491	molecular_function	oxidoreductase activity
G	0016616	molecular_function	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
G	0051596	biological_process	methylglyoxal catabolic process
H	0006974	biological_process	DNA damage response
H	0016491	molecular_function	oxidoreductase activity
H	0016616	molecular_function	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
H	0051596	biological_process	methylglyoxal catabolic process

Functional Information from PDB Data

site_id	AC1
Number of Residues	25
Details	BINDING SITE FOR RESIDUE NAP A 500

Chain	Residue
A	GLY31
A	PHE222
A	THR223
A	PRO224
A	LEU225
A	GLN227
A	LYS233
A	LEU299
A	ILE300
A	GLY301
A	ALA302
A	LEU32
A	SER303
A	GLN307
A	GLU310
A	ASN311
A	FLC501
A	HOH2036
A	TRP33
A	ASN35
A	ASP61
A	TYR66
A	HIS138
A	SER168
A	GLN193

site_id	AC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE FLC A 501

Chain	Residue
A	TRP33
A	ASN65
A	TYR66
A	TYR100
A	HIS138
A	NAP500

site_id	AC3
Number of Residues	32
Details	BINDING SITE FOR RESIDUE NAP B 500

Chain	Residue
B	GLY31
B	LEU32
B	TRP33
B	ASN35
B	ASP61
B	TYR66
B	HIS138
B	SER168
B	GLN193
B	PHE222
B	THR223
B	PRO224
B	LEU225
B	ALA226
B	GLN227
B	GLY228
B	LYS233
B	SER242
B	ARG243
B	ARG246
B	LEU299
B	GLY301
B	ALA302
B	SER303
B	GLN307
B	GLU310
B	ASN311
B	TRP340
B	FLC501
B	HOH2031
B	HOH2036
B	HOH2075

site_id	AC4
Number of Residues	7
Details	BINDING SITE FOR RESIDUE FLC B 501

Chain	Residue
B	TRP33
B	ASN65
B	TYR66
B	TYR100
B	HIS138
B	TRP340
B	NAP500

site_id	AC5
Number of Residues	29
Details	BINDING SITE FOR RESIDUE NAP C 500

Chain	Residue
C	GLY31
C	LEU32
C	TRP33
C	ASN35
C	ASP61
C	TYR66
C	HIS138
C	SER168
C	GLN193
C	PHE222
C	THR223
C	PRO224
C	LEU225
C	ALA226
C	GLN227
C	LYS233
C	SER242
C	ARG243
C	LEU299
C	ILE300
C	GLY301
C	ALA302
C	SER303
C	GLN307
C	GLU310
C	ASN311
C	FLC501
C	HOH2021
C	HOH2142

site_id	AC6
Number of Residues	7
Details	BINDING SITE FOR RESIDUE FLC C 501

Chain	Residue
C	TRP33
C	ASN65
C	TYR66
C	TYR100
C	HIS138
C	TRP340
C	NAP500

site_id	AC7
Number of Residues	9
Details	BINDING SITE FOR RESIDUE FLC D 501

Chain	Residue
D	TRP33
D	ASN65
D	TYR66
D	TYR100
D	HIS138
D	PHE222
D	HOH2025
D	HOH2160
D	HOH2161

site_id	AC8
Number of Residues	26
Details	BINDING SITE FOR RESIDUE NAP E 500

Chain	Residue
E	GLY31
E	LEU32
E	TRP33
E	ASN35
E	ASP61
E	TYR66
E	SER168
E	GLN193
E	PHE222
E	THR223
E	PRO224
E	LEU225
E	ALA226
E	GLN227
E	THR231
E	LYS233
E	LEU299
E	ILE300
E	GLY301
E	SER303
E	GLN307
E	GLU310
E	ASN311
E	FLC501
E	HOH2020
E	HOH2061

site_id	AC9
Number of Residues	8
Details	BINDING SITE FOR RESIDUE FLC E 501

Chain	Residue
E	TRP33
E	ASN65
E	TYR66
E	TYR100
E	HIS138
E	TRP340
E	NAP500
E	HOH2023

site_id	BC1
Number of Residues	26
Details	BINDING SITE FOR RESIDUE NAP F 500

Chain	Residue
F	GLY31
F	LEU32
F	TRP33
F	ASN35
F	ASP61
F	TYR66
F	HIS138
F	SER168
F	GLN193
F	PHE222
F	THR223
F	PRO224
F	LEU225
F	ALA226
F	GLN227
F	LEU299
F	ILE300
F	GLY301
F	ALA302
F	SER303
F	GLN307
F	GLU310
F	ASN311
F	FLC501
F	HOH2070
F	HOH2136

site_id	BC2
Number of Residues	8
Details	BINDING SITE FOR RESIDUE FLC F 501

Chain	Residue
F	TRP33
F	ASN65
F	TYR66
F	TYR100
F	HIS138
F	NAP500
F	HOH2034
F	HOH2035

site_id	BC3
Number of Residues	32
Details	BINDING SITE FOR RESIDUE NAP G 500

Chain	Residue
G	GLY31
G	LEU32
G	TRP33
G	ASN35
G	ASP61
G	TYR66
G	HIS138
G	SER168
G	GLN193
G	PHE222
G	THR223
G	PRO224
G	LEU225
G	ALA226
G	GLN227
G	LYS233
G	SER242
G	ARG243
G	ARG246
G	LEU299
G	ILE300
G	GLY301
G	ALA302
G	SER303
G	GLN307
G	GLU310
G	ASN311
G	TRP340
G	FLC501
G	HOH2028
G	HOH2058
G	HOH2112

site_id	BC4
Number of Residues	8
Details	BINDING SITE FOR RESIDUE FLC G 501

Chain	Residue
G	TRP33
G	ASN65
G	TYR66
G	TYR100
G	HIS138
G	TRP340
G	NAP500
G	HOH2043

site_id	BC5
Number of Residues	29
Details	BINDING SITE FOR RESIDUE NAP H 500

Chain	Residue
H	GLY31
H	LEU32
H	TRP33
H	ASN35
H	ASP61
H	TYR66
H	HIS138
H	SER168
H	GLN193
H	PHE222
H	THR223
H	PRO224
H	LEU225
H	ALA226
H	GLN227
H	LEU299
H	ILE300
H	GLY301
H	ALA302
H	SER303
H	GLN307
H	GLU310
H	ASN311
H	TRP340
H	FLC501
H	HOH2015
H	HOH2019
H	HOH2051
H	HOH2102

site_id	BC6
Number of Residues	8
Details	BINDING SITE FOR RESIDUE FLC H 501

Chain	Residue
H	TRP33
H	ASN65
H	TYR66
H	TYR100
H	HIS138
H	TRP340
H	NAP500
H	HOH2042

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	32
Details	SITE: Important for catalysis

Chain	Residue	Details
A	ASP61
C	TYR66
C	LYS97
C	HIS138
D	ASP61
D	TYR66
D	LYS97
D	HIS138
E	ASP61
E	TYR66
E	LYS97
A	TYR66
E	HIS138
F	ASP61
F	TYR66
F	LYS97
F	HIS138
G	ASP61
G	TYR66
G	LYS97
G	HIS138
H	ASP61
A	LYS97
H	TYR66
H	LYS97
H	HIS138
A	HIS138
B	ASP61
B	TYR66
B	LYS97
B	HIS138
C	ASP61

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