Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

5A0Y

METHYL-COENZYME M REDUCTASE FROM METHANOTHERMOBACTER MARBURGENSIS AT 1.1 A RESOLUTION

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0005737	cellular_component	cytoplasm
A	0015948	biological_process	methanogenesis
A	0016740	molecular_function	transferase activity
A	0046872	molecular_function	metal ion binding
A	0050524	molecular_function	coenzyme-B sulfoethylthiotransferase activity
B	0005737	cellular_component	cytoplasm
B	0015948	biological_process	methanogenesis
B	0016740	molecular_function	transferase activity
B	0050524	molecular_function	coenzyme-B sulfoethylthiotransferase activity
C	0005737	cellular_component	cytoplasm
C	0015948	biological_process	methanogenesis
C	0016740	molecular_function	transferase activity
C	0050524	molecular_function	coenzyme-B sulfoethylthiotransferase activity
D	0005737	cellular_component	cytoplasm
D	0015948	biological_process	methanogenesis
D	0016740	molecular_function	transferase activity
D	0046872	molecular_function	metal ion binding
D	0050524	molecular_function	coenzyme-B sulfoethylthiotransferase activity
E	0005737	cellular_component	cytoplasm
E	0015948	biological_process	methanogenesis
E	0016740	molecular_function	transferase activity
E	0050524	molecular_function	coenzyme-B sulfoethylthiotransferase activity
F	0005737	cellular_component	cytoplasm
F	0015948	biological_process	methanogenesis
F	0016740	molecular_function	transferase activity
F	0050524	molecular_function	coenzyme-B sulfoethylthiotransferase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	3
Details	BINDING SITE FOR RESIDUE MG A 551

Chain	Residue
A	HOH2281
A	HOH2285
A	HOH2670

site_id	AC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG A 553

Chain	Residue
A	HOH2617
A	HOH2619
A	HOH2621
A	HOH2631
A	HOH2671
A	HOH2672

site_id	AC3
Number of Residues	39
Details	BINDING SITE FOR RESIDUE F43 A 554

Chain	Residue
A	ALA144
A	VAL145
A	VAL146
A	GLN147
A	GLN230
A	MET233
A	ALA243
A	HOH2290
A	HOH2294
A	HOH2295
A	HOH2297
A	HOH2410
A	HOH2673
A	HOH2674
A	HOH2675
D	GLY326
D	GLY327
D	VAL328
D	GLY329
D	PHE330
D	THR331
D	GLN332
D	TYR333
D	PHE396
D	GLY397
D	GLY442
D	PHE443
D	COM555
E	SER365
E	ILE366
E	TYR367
F	LEU117
F	SER118
F	GLY119
F	LYS153
F	SER154
F	VAL155
F	HIS156
F	HIS158

site_id	AC4
Number of Residues	10
Details	BINDING SITE FOR RESIDUE COM A 555

Chain	Residue
A	TYR333
A	PHE443
A	TYR444
A	HOH2677
B	PHE361
B	SER365
B	TYR367
C	LEU117
C	ARG120
D	F43552

site_id	AC5
Number of Residues	23
Details	BINDING SITE FOR RESIDUE TP7 A 557

Chain	Residue
A	ARG270
A	LEU320
A	MET324
A	SER325
A	PHE330
A	PHE443
A	MET480
A	ASN481
A	VAL482
A	HOH2449
A	HOH2456
A	HOH2601
A	HOH2678
A	HOH2680
A	HOH2681
B	PHE362
B	TYR367
B	GLY369
B	HIS379
B	ILE380
D	ARG225
D	LYS256
D	MHS257

site_id	AC6
Number of Residues	8
Details	BINDING SITE FOR RESIDUE K A 561

Chain	Residue
A	ARG102
A	SER215
A	ARG216
A	CYS218
D	ARG102
D	SER215
D	ARG216
D	CYS218

site_id	AC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG A 562

Chain	Residue
A	HOH2149
A	HOH2152
A	HOH2682
A	HOH2684
A	HOH2685
B	ASN441

site_id	AC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG A 563

Chain	Residue
A	HOH2036
A	HOH2050
A	LYS11
A	PHE14
A	HOH2034
A	HOH2035

site_id	AC9
Number of Residues	6
Details	BINDING SITE FOR RESIDUE NA A 564

Chain	Residue
A	PRO58
A	ILE60
A	THR62
A	HOH2161
A	HOH2169
A	HOH2178

site_id	BC1
Number of Residues	3
Details	BINDING SITE FOR RESIDUE CL A 565

Chain	Residue
A	SER237
A	HOH2403
F	LYS153

site_id	BC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MG B 444

Chain	Residue
B	HOH2400
B	HOH2401
B	HOH2550
B	HOH2551
B	HOH2552

site_id	BC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG B 445

Chain	Residue
B	ASP271
B	HOH2409
B	HOH2423
B	HOH2426
B	HOH2427
B	HOH2553

site_id	BC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG C 250

Chain	Residue
C	GLU30
C	HOH2066
C	HOH2067
C	HOH2076
C	HOH2182
F	HOH2054

site_id	BC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MG C 251

Chain	Residue
C	HOH2256
C	HOH2264
C	HOH2285
C	HOH2286
C	HOH2287

site_id	BC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG D 551

Chain	Residue
D	HOH2533
D	HOH2535
D	HOH2536
D	HOH2546
D	HOH2569
E	HOH2194

site_id	BC7
Number of Residues	41
Details	BINDING SITE FOR RESIDUE F43 D 552

Chain	Residue
A	GLY326
A	GLY327
A	VAL328
A	GLY329
A	PHE330
A	THR331
A	GLN332
A	TYR333
A	PHE396
A	GLY397
A	GLY442
A	PHE443
A	COM555
A	HOH2496
A	HOH2553
B	SER365
B	ILE366
B	TYR367
C	LEU117
C	SER118
C	GLY119
C	ARG120
C	LYS153
C	SER154
C	VAL155
C	HIS156
C	HIS158
C	HOH2155
C	HOH2171
C	HOH2172
C	HOH2200
C	HOH2201
C	HOH2202
D	ALA144
D	VAL145
D	VAL146
D	GLN147
D	GLN230
D	MET233
D	ALA243
D	HOH2270

site_id	BC8
Number of Residues	10
Details	BINDING SITE FOR RESIDUE COM D 555

Chain	Residue
A	F43554
A	HOH2412
D	TYR333
D	PHE443
D	TYR444
E	PHE361
E	SER365
E	TYR367
F	LEU117
F	ARG120

site_id	BC9
Number of Residues	23
Details	BINDING SITE FOR RESIDUE TP7 D 556

Chain	Residue
A	ARG225
A	LYS256
A	MHS257
A	HOH2425
D	ARG270
D	LEU320
D	MET324
D	SER325
D	PHE330
D	PHE443
D	MET480
D	ASN481
D	VAL482
D	HOH2378
D	HOH2385
D	HOH2517
D	HOH2570
D	HOH2571
E	PHE362
E	TYR367
E	GLY369
E	HIS379
E	ILE380

site_id	CC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG D 557

Chain	Residue
D	LYS11
D	PHE14
D	HOH2037
D	HOH2038
D	HOH2039
D	HOH2053

site_id	CC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE NA D 558

Chain	Residue
A	HOH2288
A	HOH2291
D	PRO58
D	ILE60
D	THR62
D	HOH2178

site_id	CC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE CL D 559

Chain	Residue
D	ASN296
D	GLU298
D	ASP299
D	HOH2393
D	HOH2396
D	HOH2401

site_id	CC4
Number of Residues	2
Details	BINDING SITE FOR RESIDUE MG D 560

Chain	Residue
D	GLU175
D	HOH2302

site_id	CC5
Number of Residues	4
Details	BINDING SITE FOR RESIDUE MG E 444

Chain	Residue
E	HOH2360
E	HOH2361
E	HOH2438
E	HOH2439

site_id	CC6
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MG E 445

Chain	Residue
E	ASP147
E	HOH2240
E	HOH2241
E	HOH2242
E	HOH2440

site_id	CC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG E 446

Chain	Residue
E	HOH2255
E	HOH2283
E	HOH2441
E	HOH2442
E	HOH2443
E	HOH2444

site_id	CC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG F 250

Chain	Residue
C	HOH2064
F	GLU30
F	HOH2055
F	HOH2056
F	HOH2067
F	HOH2156

site_id	CC9
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG F 251

Chain	Residue
F	HOH2248
F	HOH2249
F	HOH2250
F	HOH2251
F	HOH2253
F	HOH2254

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	2
Details	Binding site: {"description":"axial binding residue","evidences":[{"source":"PubMed","id":"11491299","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20707311","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21438550","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27140643","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27467699","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9367957","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1HBN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1MRO","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3M1V","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3POT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5A0Y","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5G0R","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI2
Number of Residues	2
Details	Binding site: {"description":"in chain A","evidences":[{"source":"PubMed","id":"11491299","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20707311","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21438550","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27140643","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27467699","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9367957","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1HBN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1MRO","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3M1V","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3POT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5A0Y","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5G0R","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI3
Number of Residues	2
Details	Binding site: {"description":"in chain B","evidences":[{"source":"PubMed","id":"11491299","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20707311","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21438550","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27140643","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27467699","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9367957","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1HBN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1MRO","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3M1V","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3POT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5A0Y","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5G0R","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI4
Number of Residues	6
Details	Binding site: {"evidences":[{"source":"PubMed","id":"11491299","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20707311","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21438550","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27467699","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9367957","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1HBN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1MRO","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3M1V","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3POT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5A0Y","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI5
Number of Residues	2
Details	Modified residue: {"description":"Pros-methylhistidine","evidences":[{"source":"PubMed","id":"10660523","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"11491299","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20707311","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21438550","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27467699","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9367957","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

site_id	SWS_FT_FI6
Number of Residues	2
Details	Modified residue: {"description":"5-methylarginine","evidences":[{"source":"PubMed","id":"10660523","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"11491299","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20707311","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21438550","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27467699","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9367957","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

site_id	SWS_FT_FI7
Number of Residues	2
Details	Modified residue: {"description":"2-methylglutamine","evidences":[{"source":"PubMed","id":"10660523","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"11491299","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20707311","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21438550","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27467699","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9367957","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

site_id	SWS_FT_FI8
Number of Residues	2
Details	Modified residue: {"description":"1-thioglycine","evidences":[{"source":"PubMed","id":"10660523","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"11491299","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20707311","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21438550","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27467699","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9367957","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

site_id	SWS_FT_FI9
Number of Residues	2
Details	Modified residue: {"description":"(Z)-2,3-didehydroaspartate","evidences":[{"source":"PubMed","id":"27467699","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

site_id	SWS_FT_FI10
Number of Residues	2
Details	Modified residue: {"description":"S-methylcysteine","evidences":[{"source":"PubMed","id":"10660523","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"11491299","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20707311","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21438550","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27467699","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9367957","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

site_id	SWS_FT_FI11
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"PubMed","id":"11491299","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20707311","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21438550","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27140643","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27467699","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9367957","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1HBN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1MRO","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3M1V","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3POT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5A0Y","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5G0R","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI12
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"PubMed","id":"11491299","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20707311","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21438550","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27467699","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1HBN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3M1V","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3POT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5A0Y","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	1
Details	M-CSA 156

Chain	Residue	Details
B	TYR367	electrostatic stabiliser, proton acceptor, proton donor, proton relay, radical stabiliser
A	ASN341	electrostatic stabiliser, radical stabiliser
A	VAL457	single electron acceptor, single electron donor, single electron relay
A	PHE505	activator, electrostatic stabiliser, proton acceptor, proton donor, proton relay

site_id	MCSA2
Number of Residues	1
Details	M-CSA 156

Chain	Residue	Details
E	TYR367	electrostatic stabiliser, proton acceptor, proton donor, proton relay, radical stabiliser
D	ASN341	electrostatic stabiliser, radical stabiliser
D	VAL457	single electron acceptor, single electron donor, single electron relay
D	PHE505	activator, electrostatic stabiliser, proton acceptor, proton donor, proton relay

		Sequence (fasta)
		PDBx/mmCIF
		PDBML format (no-atom)
		PDB format (full)
		Validation report (PDF)
		EDMap 2fo-fc (MTZ)