4K7Z

Crystal structure of the C136(42)A/C141(47)A double mutant of Tn501 MerA in complex with NADP 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	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	41
Details	BINDING SITE FOR RESIDUE FAD A 501

Chain	Residue
A	ILE10
A	THR41
A	ALA42
A	GLY46
A	ALA47
A	SER50
A	LYS51
A	GLY115
A	GLU116
A	ALA117
A	ALA145
A	GLY11
A	THR146
A	GLY147
A	ARG269
A	LEU276
A	GLY308
A	ASP309
A	GLN315
A	PHE316
A	VAL317
A	TYR318
A	GLY13
A	ALA320
A	PHE348
A	NAP502
A	HOH601
A	HOH603
A	HOH604
A	HOH612
A	HOH619
A	HOH660
A	HOH661
A	GLY14
A	HOH904
A	HOH1089
A	ALA15
A	ILE33
A	GLU34
A	ARG35
A	GLY40

---

site_id	AC2
Number of Residues	34
Details	BINDING SITE FOR RESIDUE NAP A 502

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	ARG269
A	GLN315
A	PHE316
A	VAL346
A	FAD501
A	HOH602
A	HOH610
A	HOH616
A	HOH617
A	HOH621
A	HOH624
A	HOH659
A	HOH737
A	HOH738
A	HOH778
A	HOH781
A	HOH782
A	HOH785
A	HOH850
A	HOH932
A	HOH1035
A	HOH1121

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site_id	AC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE HG A 503

Chain	Residue
A	VAL317
A	TYR441
A	CYS464
A	CYS465

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site_id	AC4
Number of Residues	8
Details	BINDING SITE FOR RESIDUE SO4 A 504

Chain	Residue
A	ARG35
A	ASN272
A	THR273
A	ARG274
A	SER275
A	HOH661
A	HOH914
A	HOH1111

---

site_id	AC5
Number of Residues	8
Details	BINDING SITE FOR RESIDUE SO4 A 505

Chain	Residue
A	TRP164
A	SER172
A	LYS262
A	HOH663
A	HOH923
A	HOH970
A	HOH980
A	HOH1160

---

site_id	AC6
Number of Residues	2
Details	BINDING SITE FOR RESIDUE SO4 A 506

Chain	Residue
A	ARG141
A	HOH1021

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site_id	AC7
Number of Residues	9
Details	BINDING SITE FOR RESIDUE GOL A 507

Chain	Residue
A	GLU65
A	SER66
A	PRO67
A	HOH710
A	HOH715
A	HOH799
A	HOH1011
A	HIS61
A	LEU62

---

site_id	AC8
Number of Residues	7
Details	BINDING SITE FOR RESIDUE GOL A 508

Chain	Residue
A	GLN6
A	GLN29
A	GLN29
A	THR31
A	THR111
A	ARG135
A	HOH678

---

site_id	AC9
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL A 509

Chain	Residue
A	SER161
A	PRO162
A	TYR163
A	GLU168
A	HOH899
A	HOH1108

---

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	ALA42	activator, covalently attached, hydrogen bond acceptor, metal ligand, nucleofuge, nucleophile, proton acceptor, proton donor
A	ALA47	activator, electrofuge, electrophile, metal ligand, nucleofuge, nucleophile, polar interaction
A	CYS464	activator, electrostatic stabiliser, metal ligand, nucleofuge, nucleophile, proton acceptor, proton donor
A	CYS465	activator, covalently attached, electrostatic stabiliser, hydrogen bond acceptor, metal ligand, nucleofuge, nucleophile, proton acceptor, proton donor

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