Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

4KI7

Design and structural analysis of aromatic inhibitors of type II dehydroquinase from Mycobacterium tuberculosis - compound 41c [3-hydroxy-5-(3-nitrophenoxy)benzoic acid]

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0003855	molecular_function	3-dehydroquinate dehydratase activity
A	0005829	cellular_component	cytosol
A	0008652	biological_process	amino acid biosynthetic process
A	0009073	biological_process	aromatic amino acid family biosynthetic process
A	0009423	biological_process	chorismate biosynthetic process
A	0016829	molecular_function	lyase activity
A	0019631	biological_process	quinate catabolic process
B	0003855	molecular_function	3-dehydroquinate dehydratase activity
B	0005829	cellular_component	cytosol
B	0008652	biological_process	amino acid biosynthetic process
B	0009073	biological_process	aromatic amino acid family biosynthetic process
B	0009423	biological_process	chorismate biosynthetic process
B	0016829	molecular_function	lyase activity
B	0019631	biological_process	quinate catabolic process
C	0003855	molecular_function	3-dehydroquinate dehydratase activity
C	0005829	cellular_component	cytosol
C	0008652	biological_process	amino acid biosynthetic process
C	0009073	biological_process	aromatic amino acid family biosynthetic process
C	0009423	biological_process	chorismate biosynthetic process
C	0016829	molecular_function	lyase activity
C	0019631	biological_process	quinate catabolic process
D	0003855	molecular_function	3-dehydroquinate dehydratase activity
D	0005829	cellular_component	cytosol
D	0008652	biological_process	amino acid biosynthetic process
D	0009073	biological_process	aromatic amino acid family biosynthetic process
D	0009423	biological_process	chorismate biosynthetic process
D	0016829	molecular_function	lyase activity
D	0019631	biological_process	quinate catabolic process
E	0003855	molecular_function	3-dehydroquinate dehydratase activity
E	0005829	cellular_component	cytosol
E	0008652	biological_process	amino acid biosynthetic process
E	0009073	biological_process	aromatic amino acid family biosynthetic process
E	0009423	biological_process	chorismate biosynthetic process
E	0016829	molecular_function	lyase activity
E	0019631	biological_process	quinate catabolic process
F	0003855	molecular_function	3-dehydroquinate dehydratase activity
F	0005829	cellular_component	cytosol
F	0008652	biological_process	amino acid biosynthetic process
F	0009073	biological_process	aromatic amino acid family biosynthetic process
F	0009423	biological_process	chorismate biosynthetic process
F	0016829	molecular_function	lyase activity
F	0019631	biological_process	quinate catabolic process
G	0003855	molecular_function	3-dehydroquinate dehydratase activity
G	0005829	cellular_component	cytosol
G	0008652	biological_process	amino acid biosynthetic process
G	0009073	biological_process	aromatic amino acid family biosynthetic process
G	0009423	biological_process	chorismate biosynthetic process
G	0016829	molecular_function	lyase activity
G	0019631	biological_process	quinate catabolic process
H	0003855	molecular_function	3-dehydroquinate dehydratase activity
H	0005829	cellular_component	cytosol
H	0008652	biological_process	amino acid biosynthetic process
H	0009073	biological_process	aromatic amino acid family biosynthetic process
H	0009423	biological_process	chorismate biosynthetic process
H	0016829	molecular_function	lyase activity
H	0019631	biological_process	quinate catabolic process
I	0003855	molecular_function	3-dehydroquinate dehydratase activity
I	0005829	cellular_component	cytosol
I	0008652	biological_process	amino acid biosynthetic process
I	0009073	biological_process	aromatic amino acid family biosynthetic process
I	0009423	biological_process	chorismate biosynthetic process
I	0016829	molecular_function	lyase activity
I	0019631	biological_process	quinate catabolic process
J	0003855	molecular_function	3-dehydroquinate dehydratase activity
J	0005829	cellular_component	cytosol
J	0008652	biological_process	amino acid biosynthetic process
J	0009073	biological_process	aromatic amino acid family biosynthetic process
J	0009423	biological_process	chorismate biosynthetic process
J	0016829	molecular_function	lyase activity
J	0019631	biological_process	quinate catabolic process
K	0003855	molecular_function	3-dehydroquinate dehydratase activity
K	0005829	cellular_component	cytosol
K	0008652	biological_process	amino acid biosynthetic process
K	0009073	biological_process	aromatic amino acid family biosynthetic process
K	0009423	biological_process	chorismate biosynthetic process
K	0016829	molecular_function	lyase activity
K	0019631	biological_process	quinate catabolic process
L	0003855	molecular_function	3-dehydroquinate dehydratase activity
L	0005829	cellular_component	cytosol
L	0008652	biological_process	amino acid biosynthetic process
L	0009073	biological_process	aromatic amino acid family biosynthetic process
L	0009423	biological_process	chorismate biosynthetic process
L	0016829	molecular_function	lyase activity
L	0019631	biological_process	quinate catabolic process
M	0003855	molecular_function	3-dehydroquinate dehydratase activity
M	0005829	cellular_component	cytosol
M	0008652	biological_process	amino acid biosynthetic process
M	0009073	biological_process	aromatic amino acid family biosynthetic process
M	0009423	biological_process	chorismate biosynthetic process
M	0016829	molecular_function	lyase activity
M	0019631	biological_process	quinate catabolic process
N	0003855	molecular_function	3-dehydroquinate dehydratase activity
N	0005829	cellular_component	cytosol
N	0008652	biological_process	amino acid biosynthetic process
N	0009073	biological_process	aromatic amino acid family biosynthetic process
N	0009423	biological_process	chorismate biosynthetic process
N	0016829	molecular_function	lyase activity
N	0019631	biological_process	quinate catabolic process
O	0003855	molecular_function	3-dehydroquinate dehydratase activity
O	0005829	cellular_component	cytosol
O	0008652	biological_process	amino acid biosynthetic process
O	0009073	biological_process	aromatic amino acid family biosynthetic process
O	0009423	biological_process	chorismate biosynthetic process
O	0016829	molecular_function	lyase activity
O	0019631	biological_process	quinate catabolic process
P	0003855	molecular_function	3-dehydroquinate dehydratase activity
P	0005829	cellular_component	cytosol
P	0008652	biological_process	amino acid biosynthetic process
P	0009073	biological_process	aromatic amino acid family biosynthetic process
P	0009423	biological_process	chorismate biosynthetic process
P	0016829	molecular_function	lyase activity
P	0019631	biological_process	quinate catabolic process
Q	0003855	molecular_function	3-dehydroquinate dehydratase activity
Q	0005829	cellular_component	cytosol
Q	0008652	biological_process	amino acid biosynthetic process
Q	0009073	biological_process	aromatic amino acid family biosynthetic process
Q	0009423	biological_process	chorismate biosynthetic process
Q	0016829	molecular_function	lyase activity
Q	0019631	biological_process	quinate catabolic process
R	0003855	molecular_function	3-dehydroquinate dehydratase activity
R	0005829	cellular_component	cytosol
R	0008652	biological_process	amino acid biosynthetic process
R	0009073	biological_process	aromatic amino acid family biosynthetic process
R	0009423	biological_process	chorismate biosynthetic process
R	0016829	molecular_function	lyase activity
R	0019631	biological_process	quinate catabolic process
S	0003855	molecular_function	3-dehydroquinate dehydratase activity
S	0005829	cellular_component	cytosol
S	0008652	biological_process	amino acid biosynthetic process
S	0009073	biological_process	aromatic amino acid family biosynthetic process
S	0009423	biological_process	chorismate biosynthetic process
S	0016829	molecular_function	lyase activity
S	0019631	biological_process	quinate catabolic process
T	0003855	molecular_function	3-dehydroquinate dehydratase activity
T	0005829	cellular_component	cytosol
T	0008652	biological_process	amino acid biosynthetic process
T	0009073	biological_process	aromatic amino acid family biosynthetic process
T	0009423	biological_process	chorismate biosynthetic process
T	0016829	molecular_function	lyase activity
T	0019631	biological_process	quinate catabolic process
U	0003855	molecular_function	3-dehydroquinate dehydratase activity
U	0005829	cellular_component	cytosol
U	0008652	biological_process	amino acid biosynthetic process
U	0009073	biological_process	aromatic amino acid family biosynthetic process
U	0009423	biological_process	chorismate biosynthetic process
U	0016829	molecular_function	lyase activity
U	0019631	biological_process	quinate catabolic process
V	0003855	molecular_function	3-dehydroquinate dehydratase activity
V	0005829	cellular_component	cytosol
V	0008652	biological_process	amino acid biosynthetic process
V	0009073	biological_process	aromatic amino acid family biosynthetic process
V	0009423	biological_process	chorismate biosynthetic process
V	0016829	molecular_function	lyase activity
V	0019631	biological_process	quinate catabolic process
W	0003855	molecular_function	3-dehydroquinate dehydratase activity
W	0005829	cellular_component	cytosol
W	0008652	biological_process	amino acid biosynthetic process
W	0009073	biological_process	aromatic amino acid family biosynthetic process
W	0009423	biological_process	chorismate biosynthetic process
W	0016829	molecular_function	lyase activity
W	0019631	biological_process	quinate catabolic process
X	0003855	molecular_function	3-dehydroquinate dehydratase activity
X	0005829	cellular_component	cytosol
X	0008652	biological_process	amino acid biosynthetic process
X	0009073	biological_process	aromatic amino acid family biosynthetic process
X	0009423	biological_process	chorismate biosynthetic process
X	0016829	molecular_function	lyase activity
X	0019631	biological_process	quinate catabolic process

Functional Information from PDB Data

site_id	AC1
Number of Residues	13
Details	BINDING SITE FOR RESIDUE 1R2 A 201

Chain	Residue
A	PRO11
A	SER103
A	ARG112
A	HOH304
L	ASP88
A	ASN12
A	LEU13
A	ASN75
A	GLY77
A	GLY78
A	HIS81
A	HIS101
A	ILE102

site_id	AC2
Number of Residues	13
Details	BINDING SITE FOR RESIDUE 1R2 B 201

Chain	Residue
B	PRO11
B	ASN12
B	LEU13
B	ARG19
B	TYR24
B	ASN75
B	GLY77
B	HIS81
B	HIS101
B	ILE102
B	SER103
B	ARG112
E	ASP88

site_id	AC3
Number of Residues	13
Details	BINDING SITE FOR RESIDUE 1R2 C 201

Chain	Residue
B	ASP88
C	PRO11
C	ASN12
C	LEU16
C	TYR24
C	ASN75
C	GLY77
C	HIS81
C	HIS101
C	ILE102
C	VAL105
C	ARG108
C	ARG112

site_id	AC4
Number of Residues	14
Details	BINDING SITE FOR RESIDUE 1R2 D 201

Chain	Residue
D	ASN12
D	LEU13
D	ARG15
D	LEU16
D	ARG19
D	TYR24
D	ASN75
D	GLY77
D	HIS81
D	HIS101
D	ILE102
D	SER103
D	ARG112
G	ASP88

site_id	AC5
Number of Residues	15
Details	BINDING SITE FOR RESIDUE 1R2 E 201

Chain	Residue
C	ASP88
E	PRO11
E	ASN12
E	LEU13
E	LEU16
E	GLU20
E	TYR24
E	ASN75
E	GLY77
E	GLY78
E	HIS81
E	HIS101
E	ILE102
E	SER103
E	ARG112

site_id	AC6
Number of Residues	14
Details	BINDING SITE FOR RESIDUE 1R2 F 201

Chain	Residue
D	ASP88
F	ASN12
F	LEU13
F	ARG15
F	LEU16
F	ARG19
F	TYR24
F	ASN75
F	GLY77
F	HIS81
F	HIS101
F	ILE102
F	SER103
F	ARG112

site_id	AC7
Number of Residues	13
Details	BINDING SITE FOR RESIDUE 1R2 G 201

Chain	Residue
F	ASP88
G	ASN12
G	ARG15
G	LEU16
G	ARG19
G	TYR24
G	ASN75
G	GLY77
G	HIS81
G	HIS101
G	ILE102
G	SER103
G	ARG112

site_id	AC8
Number of Residues	13
Details	BINDING SITE FOR RESIDUE 1R2 H 201

Chain	Residue
H	TYR24
H	ASN75
H	GLY77
H	HIS81
H	HIS101
H	ILE102
H	SER103
H	ARG112
J	ASP88
H	ASN12
H	LEU13
H	LEU16
H	ARG19

site_id	AC9
Number of Residues	14
Details	BINDING SITE FOR RESIDUE 1R2 I 201

Chain	Residue
H	ASP88
I	ASN12
I	LEU13
I	LEU16
I	ARG19
I	TYR24
I	ASN75
I	GLY77
I	GLY78
I	HIS81
I	HIS101
I	ILE102
I	SER103
I	ARG112

site_id	BC1
Number of Residues	11
Details	BINDING SITE FOR RESIDUE 1R2 J 201

Chain	Residue
I	ASP88
J	ASN12
J	LEU13
J	TYR24
J	ASN75
J	GLY77
J	HIS81
J	HIS101
J	ILE102
J	SER103
J	ARG112

site_id	BC2
Number of Residues	12
Details	BINDING SITE FOR RESIDUE 1R2 K 201

Chain	Residue
A	ASP88
K	ASN12
K	LEU13
K	LEU16
K	ARG19
K	TYR24
K	ASN75
K	GLY77
K	HIS81
K	ILE102
K	SER103
K	ARG112

site_id	BC3
Number of Residues	14
Details	BINDING SITE FOR RESIDUE 1R2 L 201

Chain	Residue
K	ASP88
L	ASN12
L	LEU13
L	ARG15
L	LEU16
L	ARG19
L	TYR24
L	GLY77
L	HIS81
L	HIS101
L	ILE102
L	SER103
L	VAL105
L	ARG112

site_id	BC4
Number of Residues	14
Details	BINDING SITE FOR RESIDUE 1R2 N 201

Chain	Residue
N	LEU13
N	ARG15
N	LEU16
N	GLU20
N	TYR24
N	ASN75
N	GLY77
N	HIS81
N	HIS101
N	ILE102
N	SER103
N	ARG112
Q	ASP88
Q	GLU92

site_id	BC5
Number of Residues	13
Details	BINDING SITE FOR RESIDUE 1R2 O 201

Chain	Residue
N	ASP88
O	ASN12
O	LEU13
O	LEU16
O	ARG19
O	TYR24
O	ASN75
O	GLY77
O	HIS81
O	HIS101
O	ILE102
O	SER103
O	ARG112

site_id	BC6
Number of Residues	14
Details	BINDING SITE FOR RESIDUE 1R2 P 201

Chain	Residue
P	PRO11
P	ASN12
P	LEU13
P	ARG15
P	LEU16
P	TYR24
P	ASN75
P	GLY77
P	HIS81
P	HIS101
P	ILE102
P	SER103
P	ARG112
S	ASP88

site_id	BC7
Number of Residues	13
Details	BINDING SITE FOR RESIDUE 1R2 R 201

Chain	Residue
P	ASP88
R	ASN12
R	LEU16
R	ARG19
R	TYR24
R	ASN75
R	GLY77
R	HIS81
R	HIS101
R	ILE102
R	SER103
R	ARG112
R	HOH301

site_id	BC8
Number of Residues	10
Details	BINDING SITE FOR RESIDUE 1R2 S 201

Chain	Residue
R	ASP88
S	ASN12
S	LEU13
S	TYR24
S	ASN75
S	HIS81
S	HIS101
S	ILE102
S	SER103
S	ARG112

site_id	BC9
Number of Residues	13
Details	BINDING SITE FOR RESIDUE 1R2 T 201

Chain	Residue
T	ASN12
T	LEU13
T	LEU16
T	TYR24
T	ASN75
T	GLY77
T	GLY78
T	HIS81
T	HIS101
T	ILE102
T	SER103
T	ARG112
V	ASP88

site_id	CC1
Number of Residues	14
Details	BINDING SITE FOR RESIDUE 1R2 U 201

Chain	Residue
T	ASP88
U	PRO11
U	ASN12
U	LEU13
U	LEU16
U	ARG19
U	TYR24
U	ASN75
U	GLY77
U	HIS81
U	HIS101
U	ILE102
U	SER103
U	ARG112

site_id	CC2
Number of Residues	11
Details	BINDING SITE FOR RESIDUE 1R2 V 201

Chain	Residue
U	ASP88
V	ASN12
V	LEU13
V	ARG19
V	TYR24
V	ASN75
V	GLY77
V	HIS81
V	ILE102
V	SER103
V	ARG112

site_id	CC3
Number of Residues	15
Details	BINDING SITE FOR RESIDUE 1R2 W 201

Chain	Residue
M	ASP88
W	PRO11
W	ASN12
W	LEU13
W	LEU16
W	ARG19
W	TYR24
W	ASN75
W	GLY77
W	GLY78
W	HIS81
W	HIS101
W	ILE102
W	SER103
W	ARG112

site_id	CC4
Number of Residues	12
Details	BINDING SITE FOR RESIDUE 1R2 X 201

Chain	Residue
W	ASP88
X	ASN12
X	LEU16
X	GLU20
X	TYR24
X	ASN75
X	GLY77
X	HIS81
X	HIS101
X	ILE102
X	SER103
X	ARG112

Functional Information from PROSITE/UniProt

site_id	PS01029
Number of Residues	18
Details	DEHYDROQUINASE_II Dehydroquinase class II signature. INGPNLgrLGrREpavYG

Chain	Residue	Details
A	ILE8-GLY25

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	24
Details	ACT_SITE: Proton acceptor

Chain	Residue	Details
A	TYR24
J	TYR24
K	TYR24
L	TYR24
M	TYR24
N	TYR24
O	TYR24
P	TYR24
Q	TYR24
R	TYR24
S	TYR24
B	TYR24
T	TYR24
U	TYR24
V	TYR24
W	TYR24
X	TYR24
C	TYR24
D	TYR24
E	TYR24
F	TYR24
G	TYR24
H	TYR24
I	TYR24

site_id	SWS_FT_FI2
Number of Residues	24
Details	ACT_SITE: Proton donor

Chain	Residue	Details
A	HIS101
J	HIS101
K	HIS101
L	HIS101
M	HIS101
N	HIS101
O	HIS101
P	HIS101
Q	HIS101
R	HIS101
S	HIS101
B	HIS101
T	HIS101
U	HIS101
V	HIS101
W	HIS101
X	HIS101
C	HIS101
D	HIS101
E	HIS101
F	HIS101
G	HIS101
H	HIS101
I	HIS101

site_id	SWS_FT_FI3
Number of Residues	120
Details	BINDING:

Chain	Residue	Details
A	ASN75
B	ARG112
T	ARG112
U	ASN75
U	HIS81
U	ASP88
U	ILE102
U	ARG112
V	ASN75
V	HIS81
V	ASP88
V	ILE102
C	ASN75
V	ARG112
W	ASN75
W	HIS81
W	ASP88
W	ILE102
W	ARG112
X	ASN75
X	HIS81
X	ASP88
X	ILE102
C	HIS81
X	ARG112
C	ASP88
C	ILE102
C	ARG112
D	ASN75
D	HIS81
D	ASP88
D	ILE102
A	HIS81
D	ARG112
E	ASN75
E	HIS81
E	ASP88
E	ILE102
E	ARG112
F	ASN75
F	HIS81
F	ASP88
F	ILE102
A	ASP88
F	ARG112
G	ASN75
G	HIS81
G	ASP88
G	ILE102
G	ARG112
H	ASN75
H	HIS81
H	ASP88
H	ILE102
A	ILE102
H	ARG112
I	ASN75
I	HIS81
I	ASP88
I	ILE102
I	ARG112
J	ASN75
J	HIS81
J	ASP88
J	ILE102
A	ARG112
J	ARG112
K	ASN75
K	HIS81
K	ASP88
K	ILE102
K	ARG112
L	ASN75
L	HIS81
L	ASP88
L	ILE102
B	ASN75
L	ARG112
M	ASN75
M	HIS81
M	ASP88
M	ILE102
M	ARG112
N	ASN75
N	HIS81
N	ASP88
N	ILE102
B	HIS81
N	ARG112
O	ASN75
O	HIS81
O	ASP88
O	ILE102
O	ARG112
P	ASN75
P	HIS81
P	ASP88
P	ILE102
B	ASP88
P	ARG112
Q	ASN75
Q	HIS81
Q	ASP88
Q	ILE102
Q	ARG112
R	ASN75
R	HIS81
R	ASP88
R	ILE102
B	ILE102
R	ARG112
S	ASN75
S	HIS81
S	ASP88
S	ILE102
S	ARG112
T	ASN75
T	HIS81
T	ASP88
T	ILE102

site_id	SWS_FT_FI4
Number of Residues	24
Details	SITE: Transition state stabilizer

Chain	Residue	Details
A	ARG19
J	ARG19
K	ARG19
L	ARG19
M	ARG19
N	ARG19
O	ARG19
P	ARG19
Q	ARG19
R	ARG19
S	ARG19
B	ARG19
T	ARG19
U	ARG19
V	ARG19
W	ARG19
X	ARG19
C	ARG19
D	ARG19
E	ARG19
F	ARG19
G	ARG19
H	ARG19
I	ARG19

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