3WVD
Crystal structure of Nitrile Hydratase mutant bR56K complexed with Trimethylacetonitrile, photo-activated for 50 min
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0003824 | molecular_function | catalytic activity |
| A | 0016829 | molecular_function | lyase activity |
| A | 0018822 | molecular_function | nitrile hydratase activity |
| A | 0046872 | molecular_function | metal ion binding |
| A | 0046914 | molecular_function | transition metal ion binding |
| B | 0016829 | molecular_function | lyase activity |
| B | 0018822 | molecular_function | nitrile hydratase activity |
| B | 0046914 | molecular_function | transition metal ion binding |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE FE A 301 |
| Chain | Residue |
| A | CYS109 |
| A | CSD112 |
| A | SER113 |
| A | CSO114 |
| A | TAN303 |
| site_id | AC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MG A 302 |
| Chain | Residue |
| A | HOH492 |
| A | HOH538 |
| A | HOH481 |
| A | HOH489 |
| A | HOH490 |
| A | HOH491 |
| site_id | AC3 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE TAN A 303 |
| Chain | Residue |
| A | GLN90 |
| A | CSD112 |
| A | SER113 |
| A | CSO114 |
| A | TRP117 |
| A | FE301 |
| site_id | AC4 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE MG B 301 |
| Chain | Residue |
| B | MG302 |
| B | HOH413 |
| B | HOH447 |
| B | HOH455 |
| B | HOH473 |
| B | HOH475 |
| B | HOH475 |
| B | HOH511 |
| site_id | AC5 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE MG B 302 |
| Chain | Residue |
| B | VAL10 |
| B | MG301 |
| B | HOH444 |
| B | HOH447 |
| B | HOH455 |
| B | HOH475 |
| B | HOH475 |
| B | HOH511 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 4 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:9586994, ECO:0007744|PDB:2AHJ |
| Chain | Residue | Details |
| A | CYS109 | |
| A | CSD112 | |
| A | SER113 | |
| A | CSO114 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 1 |
| Details | MOD_RES: Cysteine sulfinic acid (-SO2H) => ECO:0000269|PubMed:9368004, ECO:0000269|PubMed:9586994 |
| Chain | Residue | Details |
| A | CSD112 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 1 |
| Details | MOD_RES: Cysteine sulfenic acid (-SOH) => ECO:0000269|PubMed:9586994 |
| Chain | Residue | Details |
| A | CSO114 |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 3 |
| Details | M-CSA 57 |
| Chain | Residue | Details |
| B | LYS56 | electrostatic stabiliser, proton acceptor, proton donor |
| B | TYR72 | proton acceptor, proton donor |
| B | TYR76 | increase acidity, increase basicity |
| A | CSO114 | electrofuge, metal ligand, nucleophile, proton acceptor, proton donor |
