1NHQ

CRYSTALLOGRAPHIC ANALYSES OF NADH PEROXIDASE CYS42ALA AND CYS42SER MUTANTS: ACTIVE SITE STRUCTURE, MECHANISTIC IMPLICATIONS, AND AN UNUSUAL ENVIRONMENT OF ARG303

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004601	molecular_function	peroxidase activity
A	0016491	molecular_function	oxidoreductase activity
A	0016692	molecular_function	NADH peroxidase activity
A	0098869	biological_process	cellular oxidant detoxification

Functional Information from PDB Data

site_id	AC1
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 A 449

Chain	Residue
A	GLY158
A	TYR159
A	ILE160
A	TYR188
A	HOH487
A	HOH639
A	HOH734

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site_id	AC2
Number of Residues	32
Details	BINDING SITE FOR RESIDUE FAD A 448

Chain	Residue
A	SER9
A	HIS10
A	GLY11
A	GLU32
A	LYS33
A	SER41
A	SER42
A	ILE79
A	SER110
A	PRO111
A	GLY112
A	ALA113
A	MET131
A	ARG132
A	TYR159
A	ASN247
A	GLY280
A	ASP281
A	ALA297
A	LEU298
A	ALA299
A	PHE424
A	GLN425
A	HOH454
A	HOH455
A	HOH465
A	HOH519
A	HOH523
A	HOH617
A	HOH688
A	LEU6
A	GLY7

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	Active site: {"description":"Proton acceptor","evidences":[{"source":"PubMed","id":"8756456","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

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site_id	SWS_FT_FI2
Number of Residues	1
Details	Active site: {"description":"Redox-active","evidences":[{"source":"PubMed","id":"8756456","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

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site_id	SWS_FT_FI3
Number of Residues	12
Details	Binding site: {"evidences":[{"source":"PubMed","id":"8425532","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8756456","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

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site_id	SWS_FT_FI4
Number of Residues	6
Details	Binding site: {"evidences":[{"source":"PubMed","id":"8425532","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

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site_id	SWS_FT_FI5
Number of Residues	1
Details	Modified residue: {"description":"Cysteine sulfenic acid (-SOH)","evidences":[{"source":"PubMed","id":"8756456","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

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Catalytic Information from CSA

site_id	CSA1
Number of Residues	3
Details	Annotated By Reference To The Literature 2npx

Chain	Residue	Details
A	HIS10
A	ARG303
A	SER41

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site_id	MCSA1
Number of Residues	4
Details	M-CSA 895

Chain	Residue	Details
A	HIS10	proton shuttle (general acid/base)
A	SER41	electrostatic stabiliser
A	SER42	covalent catalysis, proton shuttle (general acid/base)
A	ARG303	proton shuttle (general acid/base)

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