5G0R

METHYL-COENZYME M REDUCTASE I FROM METHANOTHERMOBACTER MARBURGENSIS EXPOSED TO 3-NITROOXYPROPANOL

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	4
Details	BINDING SITE FOR RESIDUE MG A 551

Chain	Residue
A	HOH2258
A	HOH2261
A	HOH2630
A	HOH2631

---

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

Chain	Residue
A	HOH2634
A	HOH2576
A	HOH2579
A	HOH2589
A	HOH2632
A	HOH2633

---

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	HOH2267
A	HOH2271
A	HOH2272
A	HOH2273
A	HOH2375
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	HOH2395
D	HOH2451
E	SER365
E	ILE366
E	TYR367
F	LEU117
F	SER118
F	GLY119
F	LYS153
F	SER154
F	VAL155
F	HIS156
F	HIS158
F	HOH2145
F	HOH2167

---

site_id	AC4
Number of Residues	21
Details	BINDING SITE FOR RESIDUE TP7 A 557

Chain	Residue
A	ARG270
A	LEU320
A	MET324
A	PHE330
A	PHE443
A	MET480
A	ASN481
A	VAL482
A	HOH2411
A	HOH2419
A	HOH2563
B	TYR367
B	GLY369
B	HIS379
B	ILE380
B	HOH2452
B	HOH2453
B	HOH2454
D	ARG225
D	LYS256
D	MHS257

---

site_id	AC5
Number of Residues	8
Details	BINDING SITE FOR RESIDUE K A 1550

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

---

site_id	AC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG A 562

Chain	Residue
A	HOH2136
A	HOH2138
A	HOH2635
B	ASN441
D	HOH2257
D	HOH2283

---

site_id	AC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG A 563

Chain	Residue
A	LYS11
A	PHE14
A	HOH2033
A	HOH2034
A	HOH2035
A	HOH2046

---

site_id	AC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE NA A 564

Chain	Residue
A	PRO58
A	ILE60
A	THR62
A	HOH2148
A	HOH2155
A	HOH2163

---

site_id	AC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MG B 444

Chain	Residue
B	HOH2510
B	HOH2511
B	HOH2368
B	HOH2369
B	HOH2509

---

site_id	BC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG C 250

Chain	Residue
C	GLU30
C	HOH2053
C	HOH2054
C	HOH2064
C	HOH2158
F	HOH2055

---

site_id	BC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MG C 251

Chain	Residue
C	HOH2231
C	HOH2236
C	HOH2261
C	HOH2262
C	HOH2263

---

site_id	BC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG D 551

Chain	Residue
D	HOH2505
D	HOH2507
D	HOH2508
D	HOH2518
E	HOH2062
E	HOH2181

---

site_id	BC4
Number of Residues	38
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	HOH2456
A	HOH2457
A	HOH2514
B	SER365
B	ILE366
B	TYR367
C	LEU117
C	SER118
C	GLY119
C	LYS153
C	SER154
C	VAL155
C	HIS156
C	HIS158
C	HOH2133
C	HOH2175
C	HOH2176
C	HOH2177
D	ALA144
D	VAL145
D	VAL146
D	GLN147
D	GLN230
D	MET233
D	ALA243
D	HOH2247

---

site_id	BC5
Number of Residues	22
Details	BINDING SITE FOR RESIDUE TP7 D 556

Chain	Residue
A	ARG225
A	LYS256
A	MHS257
A	HOH2393
D	ARG270
D	LEU320
D	MET324
D	SER325
D	PHE330
D	PHE443
D	MET480
D	ASN481
D	VAL482
D	HOH2353
D	HOH2360
D	HOH2491
E	TYR367
E	GLY369
E	HIS379
E	ILE380
E	HOH2366
E	HOH2367

---

site_id	BC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG D 557

Chain	Residue
D	LYS11
D	PHE14
D	HOH2034
D	HOH2035
D	HOH2037
D	HOH2049

---

site_id	BC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE NA D 558

Chain	Residue
A	HOH2265
A	HOH2268
D	PRO58
D	ILE60
D	THR62
D	HOH2166

---

site_id	BC8
Number of Residues	4
Details	BINDING SITE FOR RESIDUE MG E 444

Chain	Residue
E	HOH2327
E	HOH2328
E	HOH2407
E	HOH2408

---

site_id	BC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MG E 445

Chain	Residue
E	ASP147
E	HOH2218
E	HOH2219
E	HOH2220
E	HOH2409

---

site_id	CC1
Number of Residues	7
Details	BINDING SITE FOR RESIDUE MG E 446

Chain	Residue
A	HOH2390
E	HOH2234
E	HOH2260
E	HOH2261
E	HOH2410
E	HOH2411
E	HOH2412

---

site_id	CC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG F 250

Chain	Residue
C	HOH2052
F	GLU30
F	HOH2056
F	HOH2057
F	HOH2068
F	HOH2155

---

site_id	CC3
Number of Residues	2
Details	BINDING SITE FOR RESIDUE CL B 1444

Chain	Residue
B	ARG235
C	LEU248

---

site_id	CC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE CL E 1444

Chain	Residue
E	ARG235
E	HOH2139
F	LEU248

---

site_id	CC5
Number of Residues	2
Details	BINDING SITE FOR RESIDUE CL A 1551

Chain	Residue
A	GLY61
D	HIS131

---

site_id	CC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG A 1500

Chain	Residue
A	HOH2636
A	HOH2637
A	HOH2638
B	HOH2290
B	HOH2322
B	HOH2323

---

site_id	CC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG E 1500

Chain	Residue
E	ASP99
E	THR101
E	HOH2162
E	HOH2182
E	HOH2183
E	HOH2413

---

site_id	CC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG D 1500

Chain	Residue
D	HOH2411
D	HOH2412
D	HOH2539
D	HOH2540
D	HOH2541
D	HOH2542

---

site_id	CC9
Number of Residues	3
Details	BINDING SITE FOR RESIDUE MG A 1501

Chain	Residue
A	HOH2301
A	HOH2302
A	HOH2640

---

site_id	DC1
Number of Residues	2
Details	BINDING SITE FOR RESIDUE NA A 1502

Chain	Residue
A	HIS131
D	GLY61

---

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

---