Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

4A6A

A115V variant of dCTP deaminase-dUTPase from Mycobacterium tuberculosis in complex with dTTP

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000166	molecular_function	nucleotide binding
A	0004170	molecular_function	dUTP diphosphatase activity
A	0006226	biological_process	dUMP biosynthetic process
A	0006229	biological_process	dUTP biosynthetic process
A	0006235	biological_process	dTTP biosynthetic process
A	0008829	molecular_function	dCTP deaminase activity
A	0009117	biological_process	nucleotide metabolic process
A	0015949	biological_process	nucleobase-containing small molecule interconversion
A	0016787	molecular_function	hydrolase activity
A	0033973	molecular_function	dCTP deaminase (dUMP-forming) activity
B	0000166	molecular_function	nucleotide binding
B	0004170	molecular_function	dUTP diphosphatase activity
B	0006226	biological_process	dUMP biosynthetic process
B	0006229	biological_process	dUTP biosynthetic process
B	0006235	biological_process	dTTP biosynthetic process
B	0008829	molecular_function	dCTP deaminase activity
B	0009117	biological_process	nucleotide metabolic process
B	0015949	biological_process	nucleobase-containing small molecule interconversion
B	0016787	molecular_function	hydrolase activity
B	0033973	molecular_function	dCTP deaminase (dUMP-forming) activity
C	0000166	molecular_function	nucleotide binding
C	0004170	molecular_function	dUTP diphosphatase activity
C	0006226	biological_process	dUMP biosynthetic process
C	0006229	biological_process	dUTP biosynthetic process
C	0006235	biological_process	dTTP biosynthetic process
C	0008829	molecular_function	dCTP deaminase activity
C	0009117	biological_process	nucleotide metabolic process
C	0015949	biological_process	nucleobase-containing small molecule interconversion
C	0016787	molecular_function	hydrolase activity
C	0033973	molecular_function	dCTP deaminase (dUMP-forming) activity
D	0000166	molecular_function	nucleotide binding
D	0004170	molecular_function	dUTP diphosphatase activity
D	0006226	biological_process	dUMP biosynthetic process
D	0006229	biological_process	dUTP biosynthetic process
D	0006235	biological_process	dTTP biosynthetic process
D	0008829	molecular_function	dCTP deaminase activity
D	0009117	biological_process	nucleotide metabolic process
D	0015949	biological_process	nucleobase-containing small molecule interconversion
D	0016787	molecular_function	hydrolase activity
D	0033973	molecular_function	dCTP deaminase (dUMP-forming) activity
E	0000166	molecular_function	nucleotide binding
E	0004170	molecular_function	dUTP diphosphatase activity
E	0006226	biological_process	dUMP biosynthetic process
E	0006229	biological_process	dUTP biosynthetic process
E	0006235	biological_process	dTTP biosynthetic process
E	0008829	molecular_function	dCTP deaminase activity
E	0009117	biological_process	nucleotide metabolic process
E	0015949	biological_process	nucleobase-containing small molecule interconversion
E	0016787	molecular_function	hydrolase activity
E	0033973	molecular_function	dCTP deaminase (dUMP-forming) activity
F	0000166	molecular_function	nucleotide binding
F	0004170	molecular_function	dUTP diphosphatase activity
F	0006226	biological_process	dUMP biosynthetic process
F	0006229	biological_process	dUTP biosynthetic process
F	0006235	biological_process	dTTP biosynthetic process
F	0008829	molecular_function	dCTP deaminase activity
F	0009117	biological_process	nucleotide metabolic process
F	0015949	biological_process	nucleobase-containing small molecule interconversion
F	0016787	molecular_function	hydrolase activity
F	0033973	molecular_function	dCTP deaminase (dUMP-forming) activity
G	0000166	molecular_function	nucleotide binding
G	0004170	molecular_function	dUTP diphosphatase activity
G	0006226	biological_process	dUMP biosynthetic process
G	0006229	biological_process	dUTP biosynthetic process
G	0006235	biological_process	dTTP biosynthetic process
G	0008829	molecular_function	dCTP deaminase activity
G	0009117	biological_process	nucleotide metabolic process
G	0015949	biological_process	nucleobase-containing small molecule interconversion
G	0016787	molecular_function	hydrolase activity
G	0033973	molecular_function	dCTP deaminase (dUMP-forming) activity
H	0000166	molecular_function	nucleotide binding
H	0004170	molecular_function	dUTP diphosphatase activity
H	0006226	biological_process	dUMP biosynthetic process
H	0006229	biological_process	dUTP biosynthetic process
H	0006235	biological_process	dTTP biosynthetic process
H	0008829	molecular_function	dCTP deaminase activity
H	0009117	biological_process	nucleotide metabolic process
H	0015949	biological_process	nucleobase-containing small molecule interconversion
H	0016787	molecular_function	hydrolase activity
H	0033973	molecular_function	dCTP deaminase (dUMP-forming) activity
I	0000166	molecular_function	nucleotide binding
I	0004170	molecular_function	dUTP diphosphatase activity
I	0006226	biological_process	dUMP biosynthetic process
I	0006229	biological_process	dUTP biosynthetic process
I	0006235	biological_process	dTTP biosynthetic process
I	0008829	molecular_function	dCTP deaminase activity
I	0009117	biological_process	nucleotide metabolic process
I	0015949	biological_process	nucleobase-containing small molecule interconversion
I	0016787	molecular_function	hydrolase activity
I	0033973	molecular_function	dCTP deaminase (dUMP-forming) activity
J	0000166	molecular_function	nucleotide binding
J	0004170	molecular_function	dUTP diphosphatase activity
J	0006226	biological_process	dUMP biosynthetic process
J	0006229	biological_process	dUTP biosynthetic process
J	0006235	biological_process	dTTP biosynthetic process
J	0008829	molecular_function	dCTP deaminase activity
J	0009117	biological_process	nucleotide metabolic process
J	0015949	biological_process	nucleobase-containing small molecule interconversion
J	0016787	molecular_function	hydrolase activity
J	0033973	molecular_function	dCTP deaminase (dUMP-forming) activity
K	0000166	molecular_function	nucleotide binding
K	0004170	molecular_function	dUTP diphosphatase activity
K	0006226	biological_process	dUMP biosynthetic process
K	0006229	biological_process	dUTP biosynthetic process
K	0006235	biological_process	dTTP biosynthetic process
K	0008829	molecular_function	dCTP deaminase activity
K	0009117	biological_process	nucleotide metabolic process
K	0015949	biological_process	nucleobase-containing small molecule interconversion
K	0016787	molecular_function	hydrolase activity
K	0033973	molecular_function	dCTP deaminase (dUMP-forming) activity
L	0000166	molecular_function	nucleotide binding
L	0004170	molecular_function	dUTP diphosphatase activity
L	0006226	biological_process	dUMP biosynthetic process
L	0006229	biological_process	dUTP biosynthetic process
L	0006235	biological_process	dTTP biosynthetic process
L	0008829	molecular_function	dCTP deaminase activity
L	0009117	biological_process	nucleotide metabolic process
L	0015949	biological_process	nucleobase-containing small molecule interconversion
L	0016787	molecular_function	hydrolase activity
L	0033973	molecular_function	dCTP deaminase (dUMP-forming) activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	20
Details	BINDING SITE FOR RESIDUE TTP A 201

Chain	Residue
A	VAL115
A	TYR162
A	GLY168
A	LYS170
A	TYR171
A	GLN174
A	MG202
E	LYS101
E	SER102
E	SER103
E	ARG106
A	GLY116
E	GLN148
A	PHE117
A	ILE118
A	ASP119
A	PHE122
A	ILE126
A	THR127
A	GLU129

site_id	AC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE MG A 202

Chain	Residue
A	TTP201
E	GLN28
E	ASP33
E	GLN148

site_id	AC3
Number of Residues	19
Details	BINDING SITE FOR RESIDUE TTP B 201

Chain	Residue
B	VAL115
B	GLY116
B	PHE117
B	ASP119
B	PHE122
B	ILE126
B	THR127
B	GLU129
B	TYR162
B	GLY168
B	LYS170
B	TYR171
B	GLN174
B	MG202
D	LYS101
D	SER102
D	SER103
D	ARG106
D	GLN148

site_id	AC4
Number of Residues	2
Details	BINDING SITE FOR RESIDUE MG B 202

Chain	Residue
B	TTP201
D	GLN28

site_id	AC5
Number of Residues	3
Details	BINDING SITE FOR RESIDUE MG B 203

Chain	Residue
B	GLU99
B	THR114
D	GLU99

site_id	AC6
Number of Residues	22
Details	BINDING SITE FOR RESIDUE TTP C 201

Chain	Residue
A	GLN28
A	LYS101
A	SER102
A	SER103
A	ARG106
A	GLN148
C	VAL115
C	GLY116
C	PHE117
C	ILE118
C	ASP119
C	PHE122
C	ILE126
C	THR127
C	GLU129
C	TYR162
C	GLY168
C	SER169
C	LYS170
C	TYR171
C	GLN174
C	MG202

site_id	AC7
Number of Residues	4
Details	BINDING SITE FOR RESIDUE MG C 202

Chain	Residue
A	GLN28
A	GLN148
A	HOH2001
C	TTP201

site_id	AC8
Number of Residues	18
Details	BINDING SITE FOR RESIDUE TTP D 201

Chain	Residue
D	VAL115
D	GLY116
D	PHE117
D	ASP119
D	ILE126
D	THR127
D	GLU129
D	TYR162
D	LYS170
D	TYR171
D	GLN174
D	MG202
D	HOH2001
F	LYS101
F	SER102
F	SER103
F	ARG106
F	GLN148

site_id	AC9
Number of Residues	3
Details	BINDING SITE FOR RESIDUE MG D 202

Chain	Residue
D	TTP201
D	HOH2001
F	GLN28

site_id	BC1
Number of Residues	19
Details	BINDING SITE FOR RESIDUE TTP E 201

Chain	Residue
C	GLN148
E	VAL115
E	PHE117
E	ILE118
E	ASP119
E	PHE122
E	ILE126
E	THR127
E	GLU129
E	TYR162
E	GLY168
E	LYS170
E	TYR171
E	GLN174
E	MG202
C	LYS101
C	SER102
C	SER103
C	ARG106

site_id	BC2
Number of Residues	3
Details	BINDING SITE FOR RESIDUE MG E 202

Chain	Residue
C	GLN28
C	GLN148
E	TTP201

site_id	BC3
Number of Residues	19
Details	BINDING SITE FOR RESIDUE TTP F 201

Chain	Residue
B	LYS101
B	SER102
B	SER103
B	ARG106
B	GLN148
F	VAL115
F	GLY116
F	PHE117
F	ILE118
F	ASP119
F	PHE122
F	ILE126
F	THR127
F	GLU129
F	TYR162
F	LYS170
F	TYR171
F	GLN174
F	MG202

site_id	BC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE MG F 202

Chain	Residue
B	GLN28
B	ASP33
F	TTP201

site_id	BC5
Number of Residues	20
Details	BINDING SITE FOR RESIDUE TTP G 201

Chain	Residue
G	VAL115
G	GLY116
G	PHE117
G	ASP119
G	PHE122
G	ILE126
G	THR127
G	GLU129
G	TYR162
G	GLY168
G	LYS170
G	TYR171
G	GLN174
G	MG202
G	HOH2003
K	LYS101
K	SER102
K	SER103
K	ARG106
K	GLN148

site_id	BC6
Number of Residues	4
Details	BINDING SITE FOR RESIDUE MG G 202

Chain	Residue
G	TTP201
K	GLN28
K	ASP33
K	GLN148

site_id	BC7
Number of Residues	18
Details	BINDING SITE FOR RESIDUE TTP H 201

Chain	Residue
H	VAL115
H	GLY116
H	PHE117
H	ASP119
H	PHE122
H	ILE126
H	THR127
H	GLU129
H	TYR162
H	LYS170
H	TYR171
H	GLN174
H	MG202
J	LYS101
J	SER102
J	SER103
J	ARG106
J	GLN148

site_id	BC8
Number of Residues	3
Details	BINDING SITE FOR RESIDUE MG H 202

Chain	Residue
H	TTP201
J	GLN28
J	GLN148

site_id	BC9
Number of Residues	2
Details	BINDING SITE FOR RESIDUE MG H 203

Chain	Residue
H	GLU99
J	GLU99

site_id	CC1
Number of Residues	19
Details	BINDING SITE FOR RESIDUE TTP I 201

Chain	Residue
G	LYS101
G	SER102
G	SER103
G	ARG106
G	GLN148
I	GLY116
I	PHE117
I	ILE118
I	ASP119
I	PHE122
I	ILE126
I	THR127
I	GLU129
I	TYR162
I	GLY168
I	SER169
I	LYS170
I	GLN174
I	MG202

site_id	CC2
Number of Residues	2
Details	BINDING SITE FOR RESIDUE MG I 202

Chain	Residue
G	GLN28
I	TTP201

site_id	CC3
Number of Residues	18
Details	BINDING SITE FOR RESIDUE TTP J 201

Chain	Residue
J	VAL115
J	GLY116
J	PHE117
J	ASP119
J	ILE126
J	THR127
J	GLU129
J	TYR162
J	SER169
J	LYS170
J	TYR171
J	GLN174
J	MG202
L	LYS101
L	SER102
L	SER103
L	ARG106
L	GLN148

site_id	CC4
Number of Residues	2
Details	BINDING SITE FOR RESIDUE MG J 202

Chain	Residue
J	TTP201
L	GLN28

site_id	CC5
Number of Residues	19
Details	BINDING SITE FOR RESIDUE TTP K 201

Chain	Residue
I	LYS101
I	SER102
I	SER103
I	ARG106
I	GLN148
I	HOH2001
K	VAL115
K	GLY116
K	PHE117
K	ASP119
K	PHE122
K	ILE126
K	THR127
K	GLU129
K	TYR162
K	LYS170
K	TYR171
K	GLN174
K	MG202

site_id	CC6
Number of Residues	3
Details	BINDING SITE FOR RESIDUE MG K 202

Chain	Residue
I	GLN28
I	HOH2001
K	TTP201

site_id	CC7
Number of Residues	19
Details	BINDING SITE FOR RESIDUE TTP L 201

Chain	Residue
H	LYS101
H	SER102
H	SER103
H	ARG106
H	GLN148
L	VAL115
L	GLY116
L	PHE117
L	ILE118
L	ASP119
L	ILE126
L	THR127
L	GLU129
L	TYR162
L	GLY168
L	LYS170
L	TYR171
L	GLN174
L	MG202

site_id	CC8
Number of Residues	2
Details	BINDING SITE FOR RESIDUE MG L 202

Chain	Residue
H	GLN28
L	TTP201

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	12
Details	Active site: {"description":"Proton donor/acceptor","evidences":[{"source":"UniProtKB","id":"P28248","evidenceCode":"ECO:0000250"},{"source":"HAMAP-Rule","id":"MF_00146","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

site_id	SWS_FT_FI2
Number of Residues	72
Details	Binding site: {"evidences":[{"source":"HAMAP-Rule","id":"MF_00146","evidenceCode":"ECO:0000255"},{"source":"Reference","evidenceCode":"ECO:0000305","citation":{"citationType":"submission","publicationDate":"NOV-2011","submissionDatabase":"PDB data bank","title":"Dttp inhibition of the bifunctional Dctp deaminase- dutpase from Mycobacterium tuberculosis is pH dependent: kinetic analyses and crystal structure of A115V Variant.","authors":["Lovgreen M.N.","Harris P.","Ucar E.","Willemoes M."]}}]}

Chain

Residue

Details

site_id	SWS_FT_FI3
Number of Residues	72
Details	Binding site: {"evidences":[{"source":"HAMAP-Rule","id":"MF_00146","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"18164314","evidenceCode":"ECO:0000305"},{"source":"Reference","evidenceCode":"ECO:0000305","citation":{"citationType":"submission","publicationDate":"NOV-2011","submissionDatabase":"PDB data bank","title":"Dttp inhibition of the bifunctional Dctp deaminase- dutpase from Mycobacterium tuberculosis is pH dependent: kinetic analyses and crystal structure of A115V Variant.","authors":["Lovgreen M.N.","Harris P.","Ucar E.","Willemoes M."]}}]}

Chain

Residue

Details

site_id	SWS_FT_FI4
Number of Residues	12
Details	Site: {"description":"Important for bifunctional activity","evidences":[{"source":"HAMAP-Rule","id":"MF_00146","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"18164314","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

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