5CLO

Crystal structure of a 4-oxalocrotonate tautomerase mutant in complex with nitrostyrene at 2.3 Angstrom

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0006725	biological_process	obsolete cellular aromatic compound metabolic process
A	0016853	molecular_function	isomerase activity
A	0019439	biological_process	obsolete aromatic compound catabolic process
A	0042184	biological_process	xylene catabolic process
A	0042203	biological_process	toluene catabolic process
B	0006725	biological_process	obsolete cellular aromatic compound metabolic process
B	0016853	molecular_function	isomerase activity
B	0019439	biological_process	obsolete aromatic compound catabolic process
B	0042184	biological_process	xylene catabolic process
B	0042203	biological_process	toluene catabolic process
C	0006725	biological_process	obsolete cellular aromatic compound metabolic process
C	0016853	molecular_function	isomerase activity
C	0019439	biological_process	obsolete aromatic compound catabolic process
C	0042184	biological_process	xylene catabolic process
C	0042203	biological_process	toluene catabolic process
D	0006725	biological_process	obsolete cellular aromatic compound metabolic process
D	0016853	molecular_function	isomerase activity
D	0019439	biological_process	obsolete aromatic compound catabolic process
D	0042184	biological_process	xylene catabolic process
D	0042203	biological_process	toluene catabolic process
E	0006725	biological_process	obsolete cellular aromatic compound metabolic process
E	0016853	molecular_function	isomerase activity
E	0019439	biological_process	obsolete aromatic compound catabolic process
E	0042184	biological_process	xylene catabolic process
E	0042203	biological_process	toluene catabolic process
F	0006725	biological_process	obsolete cellular aromatic compound metabolic process
F	0016853	molecular_function	isomerase activity
F	0019439	biological_process	obsolete aromatic compound catabolic process
F	0042184	biological_process	xylene catabolic process
F	0042203	biological_process	toluene catabolic process
G	0006725	biological_process	obsolete cellular aromatic compound metabolic process
G	0016853	molecular_function	isomerase activity
G	0019439	biological_process	obsolete aromatic compound catabolic process
G	0042184	biological_process	xylene catabolic process
G	0042203	biological_process	toluene catabolic process
H	0006725	biological_process	obsolete cellular aromatic compound metabolic process
H	0016853	molecular_function	isomerase activity
H	0019439	biological_process	obsolete aromatic compound catabolic process
H	0042184	biological_process	xylene catabolic process
H	0042203	biological_process	toluene catabolic process
I	0006725	biological_process	obsolete cellular aromatic compound metabolic process
I	0016853	molecular_function	isomerase activity
I	0019439	biological_process	obsolete aromatic compound catabolic process
I	0042184	biological_process	xylene catabolic process
I	0042203	biological_process	toluene catabolic process
J	0006725	biological_process	obsolete cellular aromatic compound metabolic process
J	0016853	molecular_function	isomerase activity
J	0019439	biological_process	obsolete aromatic compound catabolic process
J	0042184	biological_process	xylene catabolic process
J	0042203	biological_process	toluene catabolic process
K	0006725	biological_process	obsolete cellular aromatic compound metabolic process
K	0016853	molecular_function	isomerase activity
K	0019439	biological_process	obsolete aromatic compound catabolic process
K	0042184	biological_process	xylene catabolic process
K	0042203	biological_process	toluene catabolic process
L	0006725	biological_process	obsolete cellular aromatic compound metabolic process
L	0016853	molecular_function	isomerase activity
L	0019439	biological_process	obsolete aromatic compound catabolic process
L	0042184	biological_process	xylene catabolic process
L	0042203	biological_process	toluene catabolic process
M	0006725	biological_process	obsolete cellular aromatic compound metabolic process
M	0016853	molecular_function	isomerase activity
M	0019439	biological_process	obsolete aromatic compound catabolic process
M	0042184	biological_process	xylene catabolic process
M	0042203	biological_process	toluene catabolic process
N	0006725	biological_process	obsolete cellular aromatic compound metabolic process
N	0016853	molecular_function	isomerase activity
N	0019439	biological_process	obsolete aromatic compound catabolic process
N	0042184	biological_process	xylene catabolic process
N	0042203	biological_process	toluene catabolic process
O	0006725	biological_process	obsolete cellular aromatic compound metabolic process
O	0016853	molecular_function	isomerase activity
O	0019439	biological_process	obsolete aromatic compound catabolic process
O	0042184	biological_process	xylene catabolic process
O	0042203	biological_process	toluene catabolic process
P	0006725	biological_process	obsolete cellular aromatic compound metabolic process
P	0016853	molecular_function	isomerase activity
P	0019439	biological_process	obsolete aromatic compound catabolic process
P	0042184	biological_process	xylene catabolic process
P	0042203	biological_process	toluene catabolic process
Q	0006725	biological_process	obsolete cellular aromatic compound metabolic process
Q	0016853	molecular_function	isomerase activity
Q	0019439	biological_process	obsolete aromatic compound catabolic process
Q	0042184	biological_process	xylene catabolic process
Q	0042203	biological_process	toluene catabolic process
R	0006725	biological_process	obsolete cellular aromatic compound metabolic process
R	0016853	molecular_function	isomerase activity
R	0019439	biological_process	obsolete aromatic compound catabolic process
R	0042184	biological_process	xylene catabolic process
R	0042203	biological_process	toluene catabolic process

Functional Information from PDB Data

site_id	AC1
Number of Residues	8
Details	binding site for residue NS8 M 101

Chain	Residue
M	PRO1
M	SER37
M	ARG39
N	HIS6
N	ILE7
N	LEU8
O	ARG39
O	ILE41

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	18
Details	ACT_SITE: Proton acceptor; via imino nitrogen => ECO:0000269|PubMed:8547260

Chain	Residue	Details
A	PRO1
J	PRO1
K	PRO1
L	PRO1
M	PRO1
N	PRO1
O	PRO1
P	PRO1
Q	PRO1
R	PRO1
B	PRO1
C	PRO1
D	PRO1
E	PRO1
F	PRO1
G	PRO1
H	PRO1
I	PRO1

---

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	ALA50	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	ALA50	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	ALA50	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	ALA50	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	ALA50	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	ALA50	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	ALA50	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	ALA50	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	ALA50	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	ALA50	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	ALA50	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	ALA50	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	ALA50	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	ALA50	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	ALA50	activator, polar/non-polar interaction

---

site_id	MCSA16
Number of Residues	3
Details	M-CSA 61

Chain	Residue	Details
P	PRO1	hydrogen bond acceptor, hydrogen bond donor, polar/non-polar interaction, proton acceptor, proton donor
P	ARG39	electrostatic stabiliser, hydrogen bond donor
P	ALA50	activator, polar/non-polar interaction

---

site_id	MCSA17
Number of Residues	3
Details	M-CSA 61

Chain	Residue	Details
Q	PRO1	hydrogen bond acceptor, hydrogen bond donor, polar/non-polar interaction, proton acceptor, proton donor
Q	ARG39	electrostatic stabiliser, hydrogen bond donor
Q	ALA50	activator, polar/non-polar interaction

---

site_id	MCSA18
Number of Residues	3
Details	M-CSA 61

Chain	Residue	Details
R	PRO1	hydrogen bond acceptor, hydrogen bond donor, polar/non-polar interaction, proton acceptor, proton donor
R	ARG39	electrostatic stabiliser, hydrogen bond donor
R	ALA50	activator, polar/non-polar interaction

---