2GH5
Crystal Structure of human Glutathione Reductase complexed with a Fluoro-Analogue of the Menadione Derivative M5
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004362 | molecular_function | glutathione-disulfide reductase (NADPH) activity |
| A | 0005737 | cellular_component | cytoplasm |
| A | 0005739 | cellular_component | mitochondrion |
| A | 0005759 | cellular_component | mitochondrial matrix |
| A | 0005829 | cellular_component | cytosol |
| A | 0006749 | biological_process | glutathione metabolic process |
| A | 0009055 | molecular_function | electron transfer activity |
| A | 0009897 | cellular_component | external side of plasma membrane |
| A | 0016491 | molecular_function | oxidoreductase activity |
| A | 0016668 | molecular_function | oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor |
| A | 0034599 | biological_process | cellular response to oxidative stress |
| A | 0045454 | biological_process | cell redox homeostasis |
| A | 0050660 | molecular_function | flavin adenine dinucleotide binding |
| A | 0050661 | molecular_function | NADP binding |
| A | 0070062 | cellular_component | extracellular exosome |
| A | 0098869 | biological_process | cellular oxidant detoxification |
| B | 0004362 | molecular_function | glutathione-disulfide reductase (NADPH) activity |
| B | 0005737 | cellular_component | cytoplasm |
| B | 0005739 | cellular_component | mitochondrion |
| B | 0005759 | cellular_component | mitochondrial matrix |
| B | 0005829 | cellular_component | cytosol |
| B | 0006749 | biological_process | glutathione metabolic process |
| B | 0009055 | molecular_function | electron transfer activity |
| B | 0009897 | cellular_component | external side of plasma membrane |
| B | 0016491 | molecular_function | oxidoreductase activity |
| B | 0016668 | molecular_function | oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor |
| B | 0034599 | biological_process | cellular response to oxidative stress |
| B | 0045454 | biological_process | cell redox homeostasis |
| B | 0050660 | molecular_function | flavin adenine dinucleotide binding |
| B | 0050661 | molecular_function | NADP binding |
| B | 0070062 | cellular_component | extracellular exosome |
| B | 0098869 | biological_process | cellular oxidant detoxification |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE PO4 A 5703 |
| Chain | Residue |
| A | ARG218 |
| A | HIS219 |
| A | HOH5990 |
| site_id | AC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE PO4 B 5704 |
| Chain | Residue |
| B | ARG218 |
| B | HIS219 |
| B | PO45705 |
| B | HOH5952 |
| site_id | AC3 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE PO4 B 5705 |
| Chain | Residue |
| B | ARG224 |
| B | GOL803 |
| B | PO45704 |
| B | HOH5721 |
| B | HOH5882 |
| B | HOH5883 |
| B | ARG218 |
| B | HIS219 |
| site_id | AC4 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE PO4 A 5706 |
| Chain | Residue |
| A | ARG218 |
| A | HIS219 |
| A | ARG224 |
| A | GOL808 |
| A | HOH5722 |
| A | HOH5895 |
| A | HOH5900 |
| site_id | AC5 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE ELI A 958 |
| Chain | Residue |
| A | SER30 |
| A | LEU33 |
| A | ALA34 |
| A | ARG37 |
| A | GLY55 |
| A | CYS58 |
| A | VAL59 |
| A | LEU110 |
| A | TYR114 |
| A | THR339 |
| A | ARG347 |
| A | HOH5822 |
| B | HIS467 |
| B | GOL806 |
| site_id | AC6 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE ELI B 958 |
| Chain | Residue |
| A | HIS467 |
| B | SER30 |
| B | ALA34 |
| B | ARG37 |
| B | GLY55 |
| B | CYS58 |
| B | VAL59 |
| B | LEU110 |
| B | TYR114 |
| B | THR339 |
| B | ARG347 |
| site_id | AC7 |
| Number of Residues | 38 |
| Details | BINDING SITE FOR RESIDUE FAD A 479 |
| Chain | Residue |
| A | GLY27 |
| A | GLY29 |
| A | SER30 |
| A | GLY31 |
| A | VAL49 |
| A | GLU50 |
| A | SER51 |
| A | HIS52 |
| A | GLY56 |
| A | THR57 |
| A | CYS58 |
| A | GLY62 |
| A | CYS63 |
| A | LYS66 |
| A | GLY128 |
| A | HIS129 |
| A | ALA130 |
| A | ALA155 |
| A | THR156 |
| A | GLY157 |
| A | TYR197 |
| A | ARG291 |
| A | GLY330 |
| A | ASP331 |
| A | LEU337 |
| A | LEU338 |
| A | THR339 |
| A | PRO340 |
| A | HOH5707 |
| A | HOH5708 |
| A | HOH5713 |
| A | HOH5779 |
| A | HOH5821 |
| A | HOH5987 |
| A | HOH6030 |
| A | HOH6049 |
| B | HIS467 |
| B | PRO468 |
| site_id | AC8 |
| Number of Residues | 39 |
| Details | BINDING SITE FOR RESIDUE FAD B 479 |
| Chain | Residue |
| B | LYS66 |
| B | GLY128 |
| B | HIS129 |
| B | ALA130 |
| B | ALA155 |
| B | THR156 |
| B | GLY157 |
| B | TYR197 |
| B | ARG291 |
| B | LEU298 |
| B | GLY330 |
| B | ASP331 |
| B | LEU337 |
| B | LEU338 |
| B | THR339 |
| B | PRO340 |
| B | HOH5708 |
| B | HOH5723 |
| B | HOH5735 |
| B | HOH5889 |
| B | HOH5891 |
| B | HOH5892 |
| B | HOH5906 |
| B | HOH5920 |
| B | HOH5967 |
| A | HIS467 |
| A | PRO468 |
| B | GLY27 |
| B | GLY29 |
| B | SER30 |
| B | GLY31 |
| B | VAL49 |
| B | GLU50 |
| B | SER51 |
| B | HIS52 |
| B | GLY56 |
| B | THR57 |
| B | CYS58 |
| B | CYS63 |
| site_id | AC9 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE GOL B 801 |
| Chain | Residue |
| B | SER228 |
| B | MET229 |
| B | THR232 |
| B | LYS420 |
| B | HOH5872 |
| site_id | BC1 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE GOL B 802 |
| Chain | Residue |
| B | LEU54 |
| B | ARG127 |
| site_id | BC2 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE GOL B 803 |
| Chain | Residue |
| B | ALA195 |
| B | LEU223 |
| B | ARG224 |
| B | SER225 |
| B | PHE226 |
| B | PO45705 |
| B | HOH5884 |
| site_id | BC3 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE GOL B 805 |
| Chain | Residue |
| B | THR404 |
| B | HOH5840 |
| site_id | BC4 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE GOL B 806 |
| Chain | Residue |
| A | GOL813 |
| A | ELI958 |
| B | HIS467 |
| B | GLU472 |
| B | GLU473 |
| site_id | BC5 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE GOL A 808 |
| Chain | Residue |
| A | ALA195 |
| A | GLY196 |
| A | ALA288 |
| A | PO45706 |
| A | HOH5738 |
| A | HOH5902 |
| A | HOH6004 |
| site_id | BC6 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE GOL A 809 |
| Chain | Residue |
| A | ASN95 |
| A | ARG97 |
| site_id | BC7 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE GOL A 810 |
| Chain | Residue |
| A | PHE403 |
| A | THR404 |
| site_id | BC8 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE GOL B 811 |
| Chain | Residue |
| A | THR476 |
| A | ARG478 |
| B | ARG347 |
| B | HOH5863 |
| site_id | BC9 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GOL B 812 |
| Chain | Residue |
| B | GLU77 |
| B | PHE78 |
| B | HIS374 |
| B | PRO375 |
| B | ARG413 |
| B | HOH5765 |
| site_id | CC1 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE GOL A 813 |
| Chain | Residue |
| A | ARG347 |
| A | HOH5997 |
| B | GOL806 |
| site_id | CC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GOL A 817 |
| Chain | Residue |
| A | GLU77 |
| A | HIS374 |
| A | ARG413 |
| A | THR415 |
| A | HOH5762 |
| A | HOH5975 |
Functional Information from PROSITE/UniProt
| site_id | PS00076 |
| Number of Residues | 11 |
| Details | PYRIDINE_REDOX_1 Pyridine nucleotide-disulphide oxidoreductases class-I active site. GGtCVnvGCVP |
| Chain | Residue | Details |
| A | GLY55-PRO65 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 2 |
| Details | ACT_SITE: Proton acceptor |
| Chain | Residue | Details |
| A | HIS467 | |
| B | HIS467 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 2 |
| Details | BINDING: |
| Chain | Residue | Details |
| A | GLU50 | |
| B | GLU50 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 2 |
| Details | MOD_RES: N6-acetyllysine => ECO:0000250|UniProtKB:P47791 |
| Chain | Residue | Details |
| A | LYS53 | |
| B | LYS53 |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 7 |
| Details | M-CSA 6 |
| Chain | Residue | Details |
| A | CYS58 | electrofuge, electrophile, nucleofuge, nucleophile |
| A | CYS63 | electrofuge, electrophile, hydrogen bond acceptor, hydrogen bond donor, nucleofuge, nucleophile, proton acceptor, proton donor |
| A | LYS66 | activator, electrostatic stabiliser, hydrogen bond donor |
| A | TYR197 | activator |
| A | GLU201 | activator, electrostatic stabiliser, hydrogen bond acceptor |
| A | HIS467 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| A | GLU472 | activator, electrostatic stabiliser, hydrogen bond acceptor |
| site_id | MCSA2 |
| Number of Residues | 7 |
| Details | M-CSA 6 |
| Chain | Residue | Details |
| B | CYS58 | electrofuge, electrophile, nucleofuge, nucleophile |
| B | CYS63 | electrofuge, electrophile, hydrogen bond acceptor, hydrogen bond donor, nucleofuge, nucleophile, proton acceptor, proton donor |
| B | LYS66 | activator, electrostatic stabiliser, hydrogen bond donor |
| B | TYR197 | activator |
| B | GLU201 | activator, electrostatic stabiliser, hydrogen bond acceptor |
| B | HIS467 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| B | GLU472 | activator, electrostatic stabiliser, hydrogen bond acceptor |
