Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

6BGN

Crystal Structure of 4-Oxalocrotonate Tautomerase After Incubation with 5-Fluoro-2-hydroxy-2,4-pentadienoate

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0016853	molecular_function	isomerase activity
A	0042184	biological_process	xylene catabolic process
A	0042203	biological_process	toluene catabolic process
B	0016853	molecular_function	isomerase activity
B	0042184	biological_process	xylene catabolic process
B	0042203	biological_process	toluene catabolic process
C	0016853	molecular_function	isomerase activity
C	0042184	biological_process	xylene catabolic process
C	0042203	biological_process	toluene catabolic process
D	0016853	molecular_function	isomerase activity
D	0042184	biological_process	xylene catabolic process
D	0042203	biological_process	toluene catabolic process
E	0016853	molecular_function	isomerase activity
E	0042184	biological_process	xylene catabolic process
E	0042203	biological_process	toluene catabolic process
F	0016853	molecular_function	isomerase activity
F	0042184	biological_process	xylene catabolic process
F	0042203	biological_process	toluene catabolic process
G	0016853	molecular_function	isomerase activity
G	0042184	biological_process	xylene catabolic process
G	0042203	biological_process	toluene catabolic process
H	0016853	molecular_function	isomerase activity
H	0042184	biological_process	xylene catabolic process
H	0042203	biological_process	toluene catabolic process
I	0016853	molecular_function	isomerase activity
I	0042184	biological_process	xylene catabolic process
I	0042203	biological_process	toluene catabolic process
J	0016853	molecular_function	isomerase activity
J	0042184	biological_process	xylene catabolic process
J	0042203	biological_process	toluene catabolic process
K	0016853	molecular_function	isomerase activity
K	0042184	biological_process	xylene catabolic process
K	0042203	biological_process	toluene catabolic process
L	0016853	molecular_function	isomerase activity
L	0042184	biological_process	xylene catabolic process
L	0042203	biological_process	toluene catabolic process
M	0016853	molecular_function	isomerase activity
M	0042184	biological_process	xylene catabolic process
M	0042203	biological_process	toluene catabolic process
N	0016853	molecular_function	isomerase activity
N	0042184	biological_process	xylene catabolic process
N	0042203	biological_process	toluene catabolic process
O	0016853	molecular_function	isomerase activity
O	0042184	biological_process	xylene catabolic process
O	0042203	biological_process	toluene catabolic process

Functional Information from PDB Data

site_id	AC1
Number of Residues	10
Details	binding site for residue 6Y5 A 101

Chain	Residue
A	PRO1
C	ARG39
A	ILE2
A	SER37
A	HOH203
B	LEU8
B	MET45
B	PHE50
B	ILE52
B	HOH248

site_id	AC2
Number of Residues	12
Details	binding site for residue GOL B 102

Chain	Residue
B	GLU44
B	MET45
B	ALA46
B	HIS49
B	GOL103
B	GOL104
B	HOH206
B	HOH209
B	HOH225
C	THR43
C	GLU44
C	HOH229

site_id	AC3
Number of Residues	12
Details	binding site for residue GOL B 103

Chain	Residue
A	GLU44
A	MET45
A	ALA46
A	HIS49
B	THR43
B	GLU44
B	GOL102
B	GOL104
B	HOH208
B	HOH216
B	HOH223
B	HOH225

site_id	AC4
Number of Residues	11
Details	binding site for residue GOL B 104

Chain	Residue
A	GLU44
A	HOH218
A	HOH225
B	GOL102
B	GOL103
B	HOH206
B	HOH216
C	GLU44
C	MET45
C	ALA46
C	HIS49

site_id	AC5
Number of Residues	12
Details	binding site for residue GOL D 102

Chain	Residue
D	GLU44
D	MET45
D	ALA46
D	HIS49
D	HOH212
D	HOH219
D	HOH232
F	GOL102
F	HOH210
H	THR43
H	GLU44
H	GOL102

site_id	AC6
Number of Residues	7
Details	binding site for residue GOL D 103

Chain	Residue
D	GLN4
D	HOH201
D	HOH214
E	GLN4
E	HOH218
H	HOH201
I	GLN4

site_id	AC7
Number of Residues	11
Details	binding site for residue GOL E 102

Chain	Residue
E	GLU44
E	MET45
E	ALA46
E	HIS49
E	HOH211
E	HOH223
G	GOL103
G	HOH223
I	GLU44
I	GOL102
I	HOH210

site_id	AC8
Number of Residues	11
Details	binding site for residue GOL F 102

Chain	Residue
D	GLU44
D	GOL102
D	HOH233
F	GLU44
F	MET45
F	ALA46
F	HIS49
F	HOH210
F	HOH213
H	GOL102
H	HOH209

site_id	AC9
Number of Residues	7
Details	binding site for residue GOL G 102

Chain	Residue
F	GLN4
G	GLN4
G	HOH201
G	HOH224
H	GLN4
H	GOL103
H	HOH226

site_id	AD1
Number of Residues	12
Details	binding site for residue GOL G 103

Chain	Residue
G	ALA46
G	HIS49
G	HOH223
G	HOH226
I	GOL102
I	HOH214
E	THR43
E	GLU44
E	GOL102
E	HOH215
G	GLU44
G	MET45

site_id	AD2
Number of Residues	5
Details	binding site for residue NO3 G 104

Chain	Residue
G	ILE7
G	LEU8
G	ARG11
H	PRO1
H	6Y5101

site_id	AD3
Number of Residues	12
Details	binding site for residue GOL H 102

Chain	Residue
D	GOL102
D	HOH212
F	THR43
F	GLU44
F	GOL102
F	HOH224
H	GLU44
H	MET45
H	ALA46
H	HIS49
H	HOH209
H	HOH211

site_id	AD4
Number of Residues	8
Details	binding site for residue GOL H 103

Chain	Residue
D	HIS6
E	GLN4
G	GLN4
G	GOL102
H	GLN4
H	HOH201
H	HOH205
H	HOH206

site_id	AD5
Number of Residues	4
Details	binding site for residue NO3 H 104

Chain	Residue
G	6Y5101
H	ILE7
H	LEU8
H	ARG11

site_id	AD6
Number of Residues	11
Details	binding site for residue GOL I 102

Chain	Residue
E	GOL102
E	HOH211
G	GLU44
G	GOL103
G	HOH209
G	HOH227
I	GLU44
I	MET45
I	ALA46
I	HIS49
I	HOH214

site_id	AD7
Number of Residues	12
Details	binding site for residue GOL J 102

Chain	Residue
J	GLU44
J	MET45
J	ALA46
J	HIS49
J	HOH206
J	HOH217
L	GOL102
L	HOH210
N	THR43
N	GLU44
N	GOL102
N	HOH211

site_id	AD8
Number of Residues	4
Details	binding site for residue NO3 J 103

Chain	Residue
J	ILE7
J	LEU8
J	ARG11
K	6Y5101

site_id	AD9
Number of Residues	12
Details	binding site for residue GOL K 102

Chain	Residue
K	GLU44
K	MET45
K	ALA46
K	HIS49
K	HOH207
K	HOH218
M	GOL102
M	HOH203
O	THR43
O	GLU44
O	GOL102
O	HOH207

site_id	AE1
Number of Residues	11
Details	binding site for residue GOL L 102

Chain	Residue
J	GLU44
J	GOL102
J	HOH213
L	GLU44
L	MET45
L	ALA46
L	HIS49
L	HOH210
L	HOH218
N	GOL102
N	HOH212

site_id	AE2
Number of Residues	12
Details	binding site for residue GOL M 102

Chain	Residue
K	THR43
K	GLU44
K	GOL102
K	HOH209
M	GLU44
M	MET45
M	ALA46
M	HIS49
M	HOH203
M	HOH215
O	GOL102
O	HOH203

site_id	AE3
Number of Residues	11
Details	binding site for residue GOL N 102

Chain	Residue
J	GOL102
J	HOH206
L	GLU44
L	GOL102
L	HOH209
N	GLU44
N	MET45
N	ALA46
N	HIS49
N	HOH212
N	HOH230

site_id	AE4
Number of Residues	11
Details	binding site for residue GOL O 102

Chain	Residue
K	GOL102
K	HOH207
M	GLU44
M	GOL102
M	HOH210
O	GLU44
O	MET45
O	ALA46
O	HIS49
O	HOH203
O	HOH205

site_id	AE5
Number of Residues	10
Details	binding site for Di-peptide 6Y5 B 101 and PRO B 1

Chain	Residue
A	HIS6
A	MET45
A	PHE50
A	HOH239
B	ILE2
B	SER37
B	VAL38
B	ARG39
B	ARG39
B	HOH210

site_id	AE6
Number of Residues	11
Details	binding site for Di-peptide 6Y5 C 101 and PRO C 1

Chain	Residue
A	ARG39
C	ILE2
C	HIS6
C	SER37
C	VAL38
C	ARG39
C	MET45
C	PHE50
C	ILE52
C	HOH207
C	HOH250

site_id	AE7
Number of Residues	11
Details	binding site for Di-peptide 6Y5 D 101 and PRO D 1

Chain	Residue
D	ILE2
D	SER37
D	VAL38
D	ARG39
D	HOH203
E	HIS6
E	MET45
E	PHE50
E	ILE52
E	HOH229
I	ARG39

site_id	AE8
Number of Residues	12
Details	binding site for Di-peptide 6Y5 E 101 and PRO E 1

Chain	Residue
D	HIS6
D	MET45
D	PHE50
D	ILE52
D	HOH215
E	ILE2
E	ILE27
E	SER37
E	VAL38
E	ARG39
E	HOH202
H	ARG39

site_id	AE9
Number of Residues	11
Details	binding site for Di-peptide 6Y5 F 101 and PRO F 1

Chain	Residue
F	ILE2
F	ILE27
F	SER37
F	VAL38
F	ARG39
F	HOH201
G	ARG39
I	HIS6
I	MET45
I	PHE50
I	ILE52

site_id	AF1
Number of Residues	12
Details	binding site for Di-peptide 6Y5 G 101 and PRO G 1

Chain	Residue
F	ARG39
G	ILE2
G	ILE27
G	SER37
G	VAL38
G	ARG39
G	HOH202
H	HIS6
H	MET45
H	PHE50
H	ILE52
H	NO3104

site_id	AF2
Number of Residues	11
Details	binding site for Di-peptide 6Y5 H 101 and PRO H 1

Chain	Residue
E	ARG39
G	HIS6
G	MET45
G	PHE50
G	ILE52
G	NO3104
H	ILE2
H	SER37
H	VAL38
H	ARG39
H	HOH203

site_id	AF3
Number of Residues	11
Details	binding site for Di-peptide 6Y5 I 101 and PRO I 1

Chain	Residue
D	ARG39
F	HIS6
F	MET45
F	PHE50
F	ILE52
F	HOH235
I	ILE2
I	SER37
I	VAL38
I	ARG39
I	HOH202

site_id	AF4
Number of Residues	10
Details	binding site for Di-peptide 6Y5 J 101 and PRO J 1

Chain	Residue
J	ILE2
J	SER37
J	VAL38
J	ARG39
J	HOH201
K	HIS6
K	PHE50
K	ILE52
K	HOH226
O	ARG39

site_id	AF5
Number of Residues	10
Details	binding site for Di-peptide 6Y5 K 101 and PRO K 1

Chain	Residue
J	HIS6
J	PHE50
J	ILE52
J	NO3103
K	ILE2
K	SER37
K	VAL38
K	ARG39
K	HOH203
N	ARG39

site_id	AF6
Number of Residues	12
Details	binding site for Di-peptide 6Y5 L 101 and PRO L 1

Chain	Residue
L	ILE2
L	SER37
L	VAL38
L	ARG39
L	HOH201
M	ARG39
O	HIS6
O	LEU8
O	MET45
O	PHE50
O	ILE52
O	HOH221

site_id	AF7
Number of Residues	10
Details	binding site for Di-peptide 6Y5 M 101 and PRO M 1

Chain	Residue
L	ARG39
M	ILE2
M	SER37
M	VAL38
M	ARG39
M	HOH201
N	HIS6
N	PHE50
N	ILE52
N	HOH236

site_id	AF8
Number of Residues	11
Details	binding site for Di-peptide 6Y5 N 101 and PRO N 1

Chain	Residue
K	ARG39
M	HIS6
M	MET45
M	PHE50
M	ILE52
M	HOH226
N	ILE2
N	SER37
N	VAL38
N	ARG39
N	HOH201

site_id	AF9
Number of Residues	12
Details	binding site for Di-peptide 6Y5 O 101 and PRO O 1

Chain	Residue
J	ARG39
L	HIS6
L	MET45
L	PHE50
L	ILE52
L	HOH223
O	ILE2
O	ILE27
O	SER37
O	VAL38
O	ARG39
O	HOH202

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	15
Details	Active site: {"description":"Proton acceptor; via imino nitrogen","evidences":[{"source":"PubMed","id":"8547260","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	3
Details	M-CSA 61

Chain	Residue	Details
A	PRO1	hydrogen bond acceptor, hydrogen bond donor, polar/non-polar interaction, proton acceptor, proton donor
A	ARG39	electrostatic stabiliser, hydrogen bond donor
A	PHE50	activator, polar/non-polar interaction

site_id	MCSA10
Number of Residues	3
Details	M-CSA 61

Chain	Residue	Details
J	PRO1	hydrogen bond acceptor, hydrogen bond donor, polar/non-polar interaction, proton acceptor, proton donor
J	ARG39	electrostatic stabiliser, hydrogen bond donor
J	PHE50	activator, polar/non-polar interaction

site_id	MCSA11
Number of Residues	3
Details	M-CSA 61

Chain	Residue	Details
K	PRO1	hydrogen bond acceptor, hydrogen bond donor, polar/non-polar interaction, proton acceptor, proton donor
K	ARG39	electrostatic stabiliser, hydrogen bond donor
K	PHE50	activator, polar/non-polar interaction

site_id	MCSA12
Number of Residues	3
Details	M-CSA 61

Chain	Residue	Details
L	PRO1	hydrogen bond acceptor, hydrogen bond donor, polar/non-polar interaction, proton acceptor, proton donor
L	ARG39	electrostatic stabiliser, hydrogen bond donor
L	PHE50	activator, polar/non-polar interaction

site_id	MCSA13
Number of Residues	3
Details	M-CSA 61

Chain	Residue	Details
M	PRO1	hydrogen bond acceptor, hydrogen bond donor, polar/non-polar interaction, proton acceptor, proton donor
M	ARG39	electrostatic stabiliser, hydrogen bond donor
M	PHE50	activator, polar/non-polar interaction

site_id	MCSA14
Number of Residues	3
Details	M-CSA 61

Chain	Residue	Details
N	PRO1	hydrogen bond acceptor, hydrogen bond donor, polar/non-polar interaction, proton acceptor, proton donor
N	ARG39	electrostatic stabiliser, hydrogen bond donor
N	PHE50	activator, polar/non-polar interaction

site_id	MCSA15
Number of Residues	3
Details	M-CSA 61

Chain	Residue	Details
O	PRO1	hydrogen bond acceptor, hydrogen bond donor, polar/non-polar interaction, proton acceptor, proton donor
O	ARG39	electrostatic stabiliser, hydrogen bond donor
O	PHE50	activator, polar/non-polar interaction

site_id	MCSA2
Number of Residues	3
Details	M-CSA 61

Chain	Residue	Details
B	PRO1	hydrogen bond acceptor, hydrogen bond donor, polar/non-polar interaction, proton acceptor, proton donor
B	ARG39	electrostatic stabiliser, hydrogen bond donor
B	PHE50	activator, polar/non-polar interaction

site_id	MCSA3
Number of Residues	3
Details	M-CSA 61

Chain	Residue	Details
C	PRO1	hydrogen bond acceptor, hydrogen bond donor, polar/non-polar interaction, proton acceptor, proton donor
C	ARG39	electrostatic stabiliser, hydrogen bond donor
C	PHE50	activator, polar/non-polar interaction

site_id	MCSA4
Number of Residues	3
Details	M-CSA 61

Chain	Residue	Details
D	PRO1	hydrogen bond acceptor, hydrogen bond donor, polar/non-polar interaction, proton acceptor, proton donor
D	ARG39	electrostatic stabiliser, hydrogen bond donor
D	PHE50	activator, polar/non-polar interaction

site_id	MCSA5
Number of Residues	3
Details	M-CSA 61

Chain	Residue	Details
E	PRO1	hydrogen bond acceptor, hydrogen bond donor, polar/non-polar interaction, proton acceptor, proton donor
E	ARG39	electrostatic stabiliser, hydrogen bond donor
E	PHE50	activator, polar/non-polar interaction

site_id	MCSA6
Number of Residues	3
Details	M-CSA 61

Chain	Residue	Details
F	PRO1	hydrogen bond acceptor, hydrogen bond donor, polar/non-polar interaction, proton acceptor, proton donor
F	ARG39	electrostatic stabiliser, hydrogen bond donor
F	PHE50	activator, polar/non-polar interaction

site_id	MCSA7
Number of Residues	3
Details	M-CSA 61

Chain	Residue	Details
G	PRO1	hydrogen bond acceptor, hydrogen bond donor, polar/non-polar interaction, proton acceptor, proton donor
G	ARG39	electrostatic stabiliser, hydrogen bond donor
G	PHE50	activator, polar/non-polar interaction

site_id	MCSA8
Number of Residues	3
Details	M-CSA 61

Chain	Residue	Details
H	PRO1	hydrogen bond acceptor, hydrogen bond donor, polar/non-polar interaction, proton acceptor, proton donor
H	ARG39	electrostatic stabiliser, hydrogen bond donor
H	PHE50	activator, polar/non-polar interaction

site_id	MCSA9
Number of Residues	3
Details	M-CSA 61

Chain	Residue	Details
I	PRO1	hydrogen bond acceptor, hydrogen bond donor, polar/non-polar interaction, proton acceptor, proton donor
I	ARG39	electrostatic stabiliser, hydrogen bond donor
I	PHE50	activator, polar/non-polar interaction

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