4MET

Assigning the EPR Fine Structure Parameters of the Mn(II) Centers in Bacillus subtilis Oxalate Decarboxylase by Site-Directed Mutagenesis and DFT/MM Calculations

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0005737	cellular_component	cytoplasm
A	0016831	molecular_function	carboxy-lyase activity
A	0033609	biological_process	oxalate metabolic process
A	0046564	molecular_function	oxalate decarboxylase activity
A	0046872	molecular_function	metal ion binding
B	0005737	cellular_component	cytoplasm
B	0016831	molecular_function	carboxy-lyase activity
B	0033609	biological_process	oxalate metabolic process
B	0046564	molecular_function	oxalate decarboxylase activity
B	0046872	molecular_function	metal ion binding
C	0005737	cellular_component	cytoplasm
C	0016831	molecular_function	carboxy-lyase activity
C	0033609	biological_process	oxalate metabolic process
C	0046564	molecular_function	oxalate decarboxylase activity
C	0046872	molecular_function	metal ion binding
D	0005737	cellular_component	cytoplasm
D	0016831	molecular_function	carboxy-lyase activity
D	0033609	biological_process	oxalate metabolic process
D	0046564	molecular_function	oxalate decarboxylase activity
D	0046872	molecular_function	metal ion binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CO A 500

Chain	Residue
A	HIS95
A	HIS97
A	GLU101
A	HIS140
A	HOH619
A	HOH691

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

Chain	Residue
A	HIS319
A	HOH667
A	HOH685
A	HIS273
A	HIS275
A	GLU280

---

site_id	AC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CO B 500

Chain	Residue
B	HIS95
B	HIS97
B	GLU101
B	HIS140
B	HOH696
B	HOH705

---

site_id	AC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CO B 501

Chain	Residue
B	HIS273
B	HIS275
B	GLU280
B	HIS319
B	HOH704
B	HOH716

---

site_id	AC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CO C 500

Chain	Residue
C	HIS95
C	HIS97
C	GLU101
C	HIS140
C	HOH666
C	HOH679

---

site_id	AC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CO C 501

Chain	Residue
C	HIS273
C	HIS275
C	GLU280
C	HIS319
C	HOH665
C	HOH667

---

site_id	AC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CO D 500

Chain	Residue
D	HIS95
D	HIS97
D	GLU101
D	HIS140
D	HOH685
D	HOH690

---

site_id	AC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CO D 501

Chain	Residue
D	HIS273
D	HIS275
D	GLU280
D	HIS319
D	HOH623
D	HOH671

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	ACT_SITE: Proton donor => ECO:0000269|PubMed:12056897

Chain	Residue	Details
A	GLU333
B	GLU333
C	GLU333
D	GLU333

---

site_id	SWS_FT_FI2
Number of Residues	32
Details	BINDING: BINDING => ECO:0000269|PubMed:12056897

Chain	Residue	Details
A	HIS95
B	HIS97
B	GLU101
B	HIS140
B	HIS273
B	HIS275
B	GLU280
B	HIS319
C	HIS95
C	HIS97
C	GLU101
A	HIS97
C	HIS140
C	HIS273
C	HIS275
C	GLU280
C	HIS319
D	HIS95
D	HIS97
D	GLU101
D	HIS140
D	HIS273
A	GLU101
D	HIS275
D	GLU280
D	HIS319
A	HIS140
A	HIS273
A	HIS275
A	GLU280
A	HIS319
B	HIS95

---

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	6
Details	M-CSA 231

Chain	Residue	Details
A	ARG92	attractive charge-charge interaction, electrostatic stabiliser, hydrogen bond donor
A	HIS95	metal ligand
A	HIS97	metal ligand
A	GLU101	metal ligand
A	HIS140	metal ligand
A	GLU162	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor

---

site_id	MCSA2
Number of Residues	6
Details	M-CSA 231

Chain	Residue	Details
B	ARG92	attractive charge-charge interaction, electrostatic stabiliser, hydrogen bond donor
B	HIS95	metal ligand
B	HIS97	metal ligand
B	GLU101	metal ligand
B	HIS140	metal ligand
B	GLU162	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor

---

site_id	MCSA3
Number of Residues	6
Details	M-CSA 231

Chain	Residue	Details
C	ARG92	attractive charge-charge interaction, electrostatic stabiliser, hydrogen bond donor
C	HIS95	metal ligand
C	HIS97	metal ligand
C	GLU101	metal ligand
C	HIS140	metal ligand
C	GLU162	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor

---

site_id	MCSA4
Number of Residues	6
Details	M-CSA 231

Chain	Residue	Details
D	ARG92	attractive charge-charge interaction, electrostatic stabiliser, hydrogen bond donor
D	HIS95	metal ligand
D	HIS97	metal ligand
D	GLU101	metal ligand
D	HIS140	metal ligand
D	GLU162	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor

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