3LQL
Human Aldose Reductase mutant T113A complexed with IDD 594
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0001523 | biological_process | retinoid metabolic process |
| A | 0001758 | molecular_function | retinal dehydrogenase activity |
| A | 0002070 | biological_process | epithelial cell maturation |
| A | 0003091 | biological_process | renal water homeostasis |
| A | 0004032 | molecular_function | aldose reductase (NADPH) activity |
| A | 0005515 | molecular_function | protein binding |
| A | 0005615 | cellular_component | extracellular space |
| A | 0005654 | cellular_component | nucleoplasm |
| A | 0005737 | cellular_component | cytoplasm |
| A | 0005829 | cellular_component | cytosol |
| A | 0005975 | biological_process | carbohydrate metabolic process |
| A | 0006629 | biological_process | lipid metabolic process |
| A | 0006693 | biological_process | prostaglandin metabolic process |
| A | 0006700 | biological_process | C21-steroid hormone biosynthetic process |
| A | 0009055 | molecular_function | electron transfer activity |
| A | 0016491 | molecular_function | oxidoreductase activity |
| A | 0019853 | biological_process | L-ascorbic acid biosynthetic process |
| A | 0035809 | biological_process | regulation of urine volume |
| A | 0036130 | molecular_function | prostaglandin H2 endoperoxidase reductase activity |
| A | 0042572 | biological_process | retinol metabolic process |
| A | 0043066 | biological_process | negative regulation of apoptotic process |
| A | 0043795 | molecular_function | glyceraldehyde oxidoreductase activity |
| A | 0044597 | biological_process | daunorubicin metabolic process |
| A | 0044598 | biological_process | doxorubicin metabolic process |
| A | 0046370 | biological_process | fructose biosynthetic process |
| A | 0047655 | molecular_function | allyl-alcohol dehydrogenase activity |
| A | 0047939 | molecular_function | L-glucuronate reductase activity |
| A | 0047956 | molecular_function | glycerol dehydrogenase (NADP+) activity |
| A | 0052650 | molecular_function | all-trans-retinol dehydrogenase (NADP+) activity |
| A | 0070062 | cellular_component | extracellular exosome |
| A | 0071475 | biological_process | cellular hyperosmotic salinity response |
| A | 0072205 | biological_process | metanephric collecting duct development |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 38 |
| Details | BINDING SITE FOR RESIDUE NAP A 500 |
| Chain | Residue |
| A | GLY19 |
| A | SER160 |
| A | ASN161 |
| A | GLN184 |
| A | TYR210 |
| A | SER211 |
| A | PRO212 |
| A | LEU213 |
| A | GLY214 |
| A | SER215 |
| A | PRO216 |
| A | THR20 |
| A | ASP217 |
| A | LEU229 |
| A | ALA246 |
| A | ILE261 |
| A | PRO262 |
| A | LYS263 |
| A | SER264 |
| A | VAL265 |
| A | THR266 |
| A | ARG269 |
| A | TRP21 |
| A | GLU272 |
| A | ASN273 |
| A | LDT600 |
| A | HOH1053 |
| A | HOH1061 |
| A | HOH1082 |
| A | HOH1104 |
| A | HOH1109 |
| A | HOH1238 |
| A | LYS22 |
| A | ASP44 |
| A | TYR49 |
| A | LYS78 |
| A | HIS111 |
| A | TRP112 |
| site_id | AC2 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE LDT A 600 |
| Chain | Residue |
| A | TRP21 |
| A | VAL48 |
| A | TYR49 |
| A | HIS111 |
| A | TRP112 |
| A | PHE123 |
| A | ALA300 |
| A | LEU301 |
| A | NAP500 |
| A | BR800 |
| site_id | AC3 |
| Number of Residues | 16 |
| Details | BINDING SITE FOR RESIDUE CIT A 700 |
| Chain | Residue |
| A | GLN50 |
| A | ASN51 |
| A | GLU52 |
| A | ASN53 |
| A | GLU54 |
| A | LYS95 |
| A | ASP99 |
| A | HOH1016 |
| A | HOH1043 |
| A | HOH1074 |
| A | HOH1183 |
| A | HOH1196 |
| A | HOH1202 |
| A | HOH1216 |
| A | HOH1286 |
| A | HOH1292 |
| site_id | AC4 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE BR A 800 |
| Chain | Residue |
| A | TRP112 |
| A | ALA114 |
| A | PRO311 |
| A | LDT600 |
Functional Information from PROSITE/UniProt
| site_id | PS00062 |
| Number of Residues | 18 |
| Details | ALDOKETO_REDUCTASE_2 Aldo/keto reductase family signature 2. MeelvdeglVKAIGISNF |
| Chain | Residue | Details |
| A | MET145-PHE162 |
| site_id | PS00063 |
| Number of Residues | 16 |
| Details | ALDOKETO_REDUCTASE_3 Aldo/keto reductase family putative active site signature. IPKSVTpeRIaENfKV |
| Chain | Residue | Details |
| A | ILE261-VAL276 |
| site_id | PS00798 |
| Number of Residues | 18 |
| Details | ALDOKETO_REDUCTASE_1 Aldo/keto reductase family signature 1. GYRHIDCAhvyqnEneVG |
| Chain | Residue | Details |
| A | GLY39-GLY56 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 1 |
| Details | ACT_SITE: Proton donor => ECO:0000269|PubMed:15272156 |
| Chain | Residue | Details |
| A | TYR49 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 1 |
| Details | BINDING: BINDING => ECO:0000255 |
| Chain | Residue | Details |
| A | GLY10 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 1 |
| Details | BINDING: |
| Chain | Residue | Details |
| A | HIS111 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 1 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:15146478, ECO:0000269|PubMed:15272156, ECO:0000269|PubMed:16337231, ECO:0000269|PubMed:17368668, ECO:0000269|PubMed:17418233, ECO:0000269|PubMed:17505104 |
| Chain | Residue | Details |
| A | SER211 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 1 |
| Details | SITE: Lowers pKa of active site Tyr |
| Chain | Residue | Details |
| A | LYS78 |
| site_id | SWS_FT_FI6 |
| Number of Residues | 1 |
| Details | MOD_RES: N-acetylalanine => ECO:0000269|PubMed:8281941, ECO:0007744|PubMed:19413330 |
| Chain | Residue | Details |
| A | ALA2 |
| site_id | SWS_FT_FI7 |
| Number of Residues | 1 |
| Details | MOD_RES: Phosphoserine => ECO:0000250|UniProtKB:P07943 |
| Chain | Residue | Details |
| A | SER3 |
| site_id | SWS_FT_FI8 |
| Number of Residues | 3 |
| Details | MOD_RES: N6-acetyllysine => ECO:0007744|PubMed:19608861 |
| Chain | Residue | Details |
| A | LYS95 | |
| A | LYS222 | |
| A | LYS263 |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 4 |
| Details | M-CSA 725 |
| Chain | Residue | Details |
| A | ASP44 | electrostatic stabiliser |
| A | TYR49 | proton acceptor, proton donor |
| A | LYS78 | electrostatic stabiliser, modifies pKa |
| A | HIS111 | electrostatic stabiliser |
