3EPW
Crystal structure of Trypanosoma vivax nucleoside hydrolase in complex with the inhibitor (2R,3R,4S)-1-[(4-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidin-3,4-diol
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0005829 | cellular_component | cytosol |
| A | 0006152 | biological_process | purine nucleoside catabolic process |
| A | 0008477 | molecular_function | purine nucleosidase activity |
| A | 0016787 | molecular_function | hydrolase activity |
| A | 0016798 | molecular_function | hydrolase activity, acting on glycosyl bonds |
| A | 0016799 | molecular_function | hydrolase activity, hydrolyzing N-glycosyl compounds |
| A | 0046872 | molecular_function | metal ion binding |
| B | 0005829 | cellular_component | cytosol |
| B | 0006152 | biological_process | purine nucleoside catabolic process |
| B | 0008477 | molecular_function | purine nucleosidase activity |
| B | 0016787 | molecular_function | hydrolase activity |
| B | 0016798 | molecular_function | hydrolase activity, acting on glycosyl bonds |
| B | 0016799 | molecular_function | hydrolase activity, hydrolyzing N-glycosyl compounds |
| B | 0046872 | molecular_function | metal ion binding |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE CA A1001 |
| Chain | Residue |
| A | ASP10 |
| A | ASP15 |
| A | THR137 |
| A | ASP261 |
| A | JMQ1002 |
| A | HOH1017 |
| site_id | AC2 |
| Number of Residues | 20 |
| Details | BINDING SITE FOR RESIDUE JMQ A1002 |
| Chain | Residue |
| A | ASP40 |
| A | PHE79 |
| A | TRP83 |
| A | THR137 |
| A | MET164 |
| A | ASN173 |
| A | GLU184 |
| A | TRP185 |
| A | ASN186 |
| A | ARG252 |
| A | TYR257 |
| A | TRP260 |
| A | ASP261 |
| A | CA1001 |
| A | HOH1017 |
| A | HOH1024 |
| A | HOH1126 |
| A | ASN12 |
| A | ASP14 |
| A | ASP15 |
| site_id | AC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE MG A1003 |
| Chain | Residue |
| A | ASP180 |
| A | HOH1004 |
| A | HOH1014 |
| A | HOH1019 |
| site_id | AC4 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE CA B1002 |
| Chain | Residue |
| B | ASP10 |
| B | ASP15 |
| B | THR137 |
| B | ASP261 |
| B | JMQ1003 |
| B | HOH1320 |
| site_id | AC5 |
| Number of Residues | 20 |
| Details | BINDING SITE FOR RESIDUE JMQ B1003 |
| Chain | Residue |
| B | ASN12 |
| B | ASP14 |
| B | ASP15 |
| B | ASP40 |
| B | PHE79 |
| B | TRP83 |
| B | THR137 |
| B | MET164 |
| B | ASN173 |
| B | GLU184 |
| B | TRP185 |
| B | ASN186 |
| B | ARG252 |
| B | TYR257 |
| B | TRP260 |
| B | ASP261 |
| B | CA1002 |
| B | HOH1320 |
| B | HOH1382 |
| B | HOH1435 |
| site_id | AC6 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE MG B1004 |
| Chain | Residue |
| B | ASN59 |
| B | HOH1437 |
| B | HOH1446 |
| B | HOH1458 |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 4 |
| Details | Annotated By Reference To The Literature 1r4f |
| Chain | Residue | Details |
| A | ASN186 | |
| A | ASP10 | |
| A | TRP83 | |
| A | TRP260 |
| site_id | CSA2 |
| Number of Residues | 4 |
| Details | Annotated By Reference To The Literature 1r4f |
| Chain | Residue | Details |
| B | ASN186 | |
| B | ASP10 | |
| B | TRP83 | |
| B | TRP260 |
| site_id | MCSA1 |
| Number of Residues | 8 |
| Details | M-CSA 471 |
| Chain | Residue | Details |
| A | ASP10 | metal ligand, proton shuttle (general acid/base) |
| A | ASP15 | metal ligand |
| A | ASP40 | activator |
| A | TRP83 | activator |
| A | THR137 | metal ligand |
| A | ASN186 | activator, electrostatic stabiliser |
| A | TRP260 | activator, electrostatic stabiliser |
| A | ASP261 | metal ligand |
| site_id | MCSA2 |
| Number of Residues | 8 |
| Details | M-CSA 471 |
| Chain | Residue | Details |
| B | ASP10 | metal ligand, proton shuttle (general acid/base) |
| B | ASP15 | metal ligand |
| B | ASP40 | activator |
| B | TRP83 | activator |
| B | THR137 | metal ligand |
| B | ASN186 | activator, electrostatic stabiliser |
| B | TRP260 | activator, electrostatic stabiliser |
| B | ASP261 | metal ligand |
