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: BINDING => ECO:0000269|PubMed:11491299, ECO:0000269|PubMed:20707311, ECO:0000269|PubMed:21438550, ECO:0000269|PubMed:27467699, ECO:0007744|PDB:1HBN, ECO:0007744|PDB:3M1V, ECO:0007744|PDB:3POT, ECO:0007744|PDB:5A0Y |
| Chain | Residue | Details |
| C | ARG120 | |
| F | ARG120 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 2 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:11491299, ECO:0000269|PubMed:20707311, ECO:0000269|PubMed:21438550, ECO:0000269|PubMed:27140643, ECO:0000269|PubMed:27467699, ECO:0000269|PubMed:9367957, ECO:0007744|PDB:1HBN, ECO:0007744|PDB:1MRO, ECO:0007744|PDB:3M1V, ECO:0007744|PDB:3POT, ECO:0007744|PDB:5A0Y, ECO:0007744|PDB:5G0R |
| Chain | Residue | Details |
| B | GLY369 | |
| E | GLY369 | |
| D | ARG225 | |
| D | LYS256 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 2 |
| Details | BINDING: in chain B => ECO:0000269|PubMed:11491299, ECO:0000269|PubMed:20707311, ECO:0000269|PubMed:21438550, ECO:0000269|PubMed:27140643, ECO:0000269|PubMed:27467699, ECO:0000269|PubMed:9367957, ECO:0007744|PDB:1HBN, ECO:0007744|PDB:1MRO, ECO:0007744|PDB:3M1V, ECO:0007744|PDB:3POT, ECO:0007744|PDB:5A0Y, ECO:0007744|PDB:5G0R |
| Chain | Residue | Details |
| A | ARG270 | |
| D | ARG270 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 4 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:11491299, ECO:0000269|PubMed:20707311, ECO:0000269|PubMed:21438550, ECO:0000269|PubMed:27467699, ECO:0000269|PubMed:9367957, ECO:0007744|PDB:1HBN, ECO:0007744|PDB:1MRO, ECO:0007744|PDB:3M1V, ECO:0007744|PDB:3POT, ECO:0007744|PDB:5A0Y |
| Chain | Residue | Details |
| A | TYR333 | |
| A | TYR444 | |
| D | TYR333 | |
| D | TYR444 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 2 |
| Details | MOD_RES: Pros-methylhistidine => ECO:0000269|PubMed:10660523, ECO:0000269|PubMed:11491299, ECO:0000269|PubMed:20707311, ECO:0000269|PubMed:21438550, ECO:0000269|PubMed:27467699, ECO:0000269|PubMed:9367957 |
| Chain | Residue | Details |
| A | MHS257 | |
| D | MHS257 |
| site_id | SWS_FT_FI6 |
| Number of Residues | 2 |
| Details | MOD_RES: 5-methylarginine => ECO:0000269|PubMed:10660523, ECO:0000269|PubMed:11491299, ECO:0000269|PubMed:20707311, ECO:0000269|PubMed:21438550, ECO:0000269|PubMed:27467699, ECO:0000269|PubMed:9367957 |
| Chain | Residue | Details |
| A | AGM271 | |
| D | AGM271 |
| site_id | SWS_FT_FI7 |
| Number of Residues | 2 |
| Details | MOD_RES: 2-methylglutamine => ECO:0000269|PubMed:10660523, ECO:0000269|PubMed:11491299, ECO:0000269|PubMed:20707311, ECO:0000269|PubMed:21438550, ECO:0000269|PubMed:27467699, ECO:0000269|PubMed:9367957 |
| Chain | Residue | Details |
| A | MGN400 | |
| D | MGN400 |
| site_id | SWS_FT_FI8 |
| Number of Residues | 2 |
| Details | MOD_RES: 1-thioglycine => ECO:0000269|PubMed:10660523, ECO:0000269|PubMed:11491299, ECO:0000269|PubMed:20707311, ECO:0000269|PubMed:21438550, ECO:0000269|PubMed:27467699, ECO:0000269|PubMed:9367957 |
| Chain | Residue | Details |
| A | GL3445 | |
| D | GL3445 |
| site_id | SWS_FT_FI9 |
| Number of Residues | 2 |
| Details | MOD_RES: (Z)-2,3-didehydroaspartate => ECO:0000269|PubMed:27467699 |
| Chain | Residue | Details |
| A | DYA450 | |
| D | DYA450 |
| site_id | SWS_FT_FI10 |
| Number of Residues | 2 |
| Details | MOD_RES: S-methylcysteine => ECO:0000269|PubMed:10660523, ECO:0000269|PubMed:11491299, ECO:0000269|PubMed:20707311, ECO:0000269|PubMed:21438550, ECO:0000269|PubMed:27467699, ECO:0000269|PubMed:9367957 |
| Chain | Residue | Details |
| A | SMC452 | |
| D | SMC452 |
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 | TYR333 | electrostatic stabiliser, radical stabiliser |
| A | GL3445 | single electron acceptor, single electron donor, single electron relay |
| A | ASN481 | 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 | TYR333 | electrostatic stabiliser, radical stabiliser |
| D | GL3445 | single electron acceptor, single electron donor, single electron relay |
| D | ASN481 | activator, electrostatic stabiliser, proton acceptor, proton donor, proton relay |
