4K8D

Crystal structure of the C558(464)A/C559(465)A double mutant of Tn501 MerA in complex with NADPH and Hg2+

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0016152	molecular_function	mercury (II) reductase (NADP+) activity
A	0016491	molecular_function	oxidoreductase activity
A	0016668	molecular_function	oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
A	0045340	molecular_function	mercury ion binding
A	0050660	molecular_function	flavin adenine dinucleotide binding
A	0050661	molecular_function	NADP binding
A	0050787	biological_process	detoxification of mercury ion

Functional Information from PDB Data

site_id	AC1
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 A 501

Chain	Residue
A	ARG35
A	ASN272
A	THR273
A	ARG274
A	SER275
A	HOH730
A	HOH896

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site_id	AC2
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 A 502

Chain	Residue
A	LYS262
A	HOH729
A	HOH839
A	HOH901
A	HOH936
A	TRP164
A	SER172

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site_id	AC3
Number of Residues	7
Details	BINDING SITE FOR RESIDUE GOL A 503

Chain	Residue
A	GLN6
A	GLN29
A	GLN29
A	THR31
A	THR111
A	ARG135
A	HOH741

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site_id	AC4
Number of Residues	39
Details	BINDING SITE FOR RESIDUE FAD A 504

Chain	Residue
A	ILE10
A	GLY11
A	GLY13
A	GLY14
A	ALA15
A	ILE33
A	GLU34
A	ARG35
A	GLY40
A	THR41
A	CYS42
A	GLY46
A	CYS47
A	SER50
A	LYS51
A	GLY115
A	GLU116
A	ALA117
A	ALA145
A	THR146
A	GLY147
A	ARG269
A	LEU276
A	GLY308
A	ASP309
A	GLN315
A	PHE316
A	VAL317
A	TYR318
A	PHE348
A	NDP505
A	HOH609
A	HOH671
A	HOH673
A	HOH702
A	HOH703
A	HOH707
A	HOH730
A	HOH759

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site_id	AC5
Number of Residues	30
Details	BINDING SITE FOR RESIDUE NDP A 505

Chain	Residue
A	PRO153
A	SER184
A	SER185
A	VAL186
A	VAL187
A	GLU190
A	ARG207
A	ASN208
A	PHE212
A	ARG213
A	THR267
A	GLY268
A	GLN315
A	PHE316
A	VAL346
A	PHE348
A	FAD504
A	HOH633
A	HOH641
A	HOH642
A	HOH670
A	HOH672
A	HOH688
A	HOH691
A	HOH695
A	HOH715
A	HOH750
A	HOH780
A	HOH933
A	HOH969

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Functional Information from PROSITE/UniProt

site_id	PS00076
Number of Residues	11
Details	PYRIDINE_REDOX_1 Pyridine nucleotide-disulphide oxidoreductases class-I active site. GGtCVnvGCVP

Chain	Residue	Details
A	GLY39-PRO49

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	7
Details	Binding site: {"evidences":[{"source":"PubMed","id":"16114877","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1ZK7","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

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site_id	SWS_FT_FI2
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"Reference","evidenceCode":"ECO:0000269","citation":{"citationType":"submission","publicationDate":"APR-2013","submissionDatabase":"PDB data bank","authors":["Dong A.","Falkowaski M.","Malone M.","Miller S.M.","Pai E.F."]}},{"source":"PDB","id":"4K7Z","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

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Catalytic Information from CSA

site_id	MCSA1
Number of Residues	4
Details	M-CSA 277

Chain	Residue	Details
A	CYS42	activator, covalently attached, hydrogen bond acceptor, metal ligand, nucleofuge, nucleophile, proton acceptor, proton donor
A	CYS47	activator, electrofuge, electrophile, metal ligand, nucleofuge, nucleophile, polar interaction
A	ALA464	activator, electrostatic stabiliser, metal ligand, nucleofuge, nucleophile, proton acceptor, proton donor
A	ALA465	activator, covalently attached, electrostatic stabiliser, hydrogen bond acceptor, metal ligand, nucleofuge, nucleophile, proton acceptor, proton donor

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