8C5P

E. coli NfsB mutant N71S T41L with acetate

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0003955	molecular_function	NAD(P)H dehydrogenase (quinone) activity
A	0004155	molecular_function	6,7-dihydropteridine reductase activity
A	0005829	cellular_component	cytosol
A	0008753	molecular_function	NADPH dehydrogenase (quinone) activity
A	0010181	molecular_function	FMN binding
A	0016020	cellular_component	membrane
A	0016491	molecular_function	oxidoreductase activity
A	0042802	molecular_function	identical protein binding
A	0042803	molecular_function	protein homodimerization activity
A	0050136	molecular_function	NADH dehydrogenase (quinone) (non-electrogenic) activity
B	0003955	molecular_function	NAD(P)H dehydrogenase (quinone) activity
B	0004155	molecular_function	6,7-dihydropteridine reductase activity
B	0005829	cellular_component	cytosol
B	0008753	molecular_function	NADPH dehydrogenase (quinone) activity
B	0010181	molecular_function	FMN binding
B	0016020	cellular_component	membrane
B	0016491	molecular_function	oxidoreductase activity
B	0042802	molecular_function	identical protein binding
B	0042803	molecular_function	protein homodimerization activity
B	0050136	molecular_function	NADH dehydrogenase (quinone) (non-electrogenic) activity

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PubMed","id":"11020276","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"11491290","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12954054","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"15684426","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"25917861","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"36189746","evidenceCode":"ECO:0000269"},{"source":"Reference","evidenceCode":"ECO:0000269","citation":{"citationType":"journal article","publicationDate":"2015","firstPage":"1760","lastPage":"1766","volume":"50","journal":"Process Biochem.","title":"Structural basis of Escherichia coli nitroreductase NfsB triple mutants engineered for improved activity and regioselectivity toward the prodrug CB1954.","authors":["Bai J.","Yang J.","Zhou Y.","Yang Q."],"citationCrossReferences":[{"database":"DOI","id":"10.1016/j.procbio.2015.08.012"}]}},{"source":"PDB","id":"1DS7","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1ICR","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1ICU","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1ICV","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1IDT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1OO5","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1OO6","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1OON","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1OOQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1YKI","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1YLR","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1YLU","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3X21","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3X22","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"7X32","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

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site_id	SWS_FT_FI2
Number of Residues	10
Details	Binding site: {"evidences":[{"source":"UniProtKB","id":"Q01234","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

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site_id	SWS_FT_FI3
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PubMed","id":"11491290","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12954054","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"15684426","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"25917861","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"36189746","evidenceCode":"ECO:0000269"},{"source":"Reference","evidenceCode":"ECO:0000269","citation":{"citationType":"journal article","publicationDate":"2015","firstPage":"1760","lastPage":"1766","volume":"50","journal":"Process Biochem.","title":"Structural basis of Escherichia coli nitroreductase NfsB triple mutants engineered for improved activity and regioselectivity toward the prodrug CB1954.","authors":["Bai J.","Yang J.","Zhou Y.","Yang Q."],"citationCrossReferences":[{"database":"DOI","id":"10.1016/j.procbio.2015.08.012"}]}},{"source":"PDB","id":"1ICR","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1ICU","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1ICV","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1IDT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1OO5","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1OO6","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1OON","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1OOQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1YKI","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1YLR","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1YLU","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3X21","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3X22","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"7X32","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

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site_id	SWS_FT_FI4
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PubMed","id":"11020276","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"11491290","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12954054","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"15684426","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"25917861","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"36189746","evidenceCode":"ECO:0000269"},{"source":"Reference","evidenceCode":"ECO:0000269","citation":{"citationType":"journal article","publicationDate":"2015","firstPage":"1760","lastPage":"1766","volume":"50","journal":"Process Biochem.","title":"Structural basis of Escherichia coli nitroreductase NfsB triple mutants engineered for improved activity and regioselectivity toward the prodrug CB1954.","authors":["Bai J.","Yang J.","Zhou Y.","Yang Q."],"citationCrossReferences":[{"database":"DOI","id":"10.1016/j.procbio.2015.08.012"}]}},{"source":"PDB","id":"1DS7","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1ICR","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1ICU","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1ICV","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1IDT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1OO5","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1OO6","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1OON","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1OOQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1YKI","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1YLR","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3X21","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3X22","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"7X32","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

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Catalytic Information from CSA

site_id	MCSA1
Number of Residues	3
Details	M-CSA 211

Chain	Residue	Details
A	LYS14	electrostatic stabiliser, hydrogen bond donor
A	LYS74	electrostatic stabiliser, hydrogen bond donor
A	GLU165	electrostatic stabiliser, hydrogen bond donor

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site_id	MCSA2
Number of Residues	3
Details	M-CSA 211

Chain	Residue	Details
B	LYS14	electrostatic stabiliser, hydrogen bond donor
B	LYS74	electrostatic stabiliser, hydrogen bond donor
B	GLU165	electrostatic stabiliser, hydrogen bond donor

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