3W0T
Human Glyoxalase I with an N-hydroxypyridone derivative inhibitor
Functional Information from GO Data
Chain | GOid | namespace | contents |
A | 0004462 | molecular_function | lactoylglutathione lyase activity |
A | 0005515 | molecular_function | protein binding |
A | 0005654 | cellular_component | nucleoplasm |
A | 0005737 | cellular_component | cytoplasm |
A | 0005829 | cellular_component | cytosol |
A | 0005886 | cellular_component | plasma membrane |
A | 0005975 | biological_process | carbohydrate metabolic process |
A | 0006357 | biological_process | regulation of transcription by RNA polymerase II |
A | 0006749 | biological_process | glutathione metabolic process |
A | 0008270 | molecular_function | zinc ion binding |
A | 0009438 | biological_process | methylglyoxal metabolic process |
A | 0016829 | molecular_function | lyase activity |
A | 0030316 | biological_process | osteoclast differentiation |
A | 0043066 | biological_process | negative regulation of apoptotic process |
A | 0046872 | molecular_function | metal ion binding |
A | 0070062 | cellular_component | extracellular exosome |
B | 0004462 | molecular_function | lactoylglutathione lyase activity |
B | 0005515 | molecular_function | protein binding |
B | 0005654 | cellular_component | nucleoplasm |
B | 0005737 | cellular_component | cytoplasm |
B | 0005829 | cellular_component | cytosol |
B | 0005886 | cellular_component | plasma membrane |
B | 0005975 | biological_process | carbohydrate metabolic process |
B | 0006357 | biological_process | regulation of transcription by RNA polymerase II |
B | 0006749 | biological_process | glutathione metabolic process |
B | 0008270 | molecular_function | zinc ion binding |
B | 0009438 | biological_process | methylglyoxal metabolic process |
B | 0016829 | molecular_function | lyase activity |
B | 0030316 | biological_process | osteoclast differentiation |
B | 0043066 | biological_process | negative regulation of apoptotic process |
B | 0046872 | molecular_function | metal ion binding |
B | 0070062 | cellular_component | extracellular exosome |
C | 0004462 | molecular_function | lactoylglutathione lyase activity |
C | 0005515 | molecular_function | protein binding |
C | 0005654 | cellular_component | nucleoplasm |
C | 0005737 | cellular_component | cytoplasm |
C | 0005829 | cellular_component | cytosol |
C | 0005886 | cellular_component | plasma membrane |
C | 0005975 | biological_process | carbohydrate metabolic process |
C | 0006357 | biological_process | regulation of transcription by RNA polymerase II |
C | 0006749 | biological_process | glutathione metabolic process |
C | 0008270 | molecular_function | zinc ion binding |
C | 0009438 | biological_process | methylglyoxal metabolic process |
C | 0016829 | molecular_function | lyase activity |
C | 0030316 | biological_process | osteoclast differentiation |
C | 0043066 | biological_process | negative regulation of apoptotic process |
C | 0046872 | molecular_function | metal ion binding |
C | 0070062 | cellular_component | extracellular exosome |
D | 0004462 | molecular_function | lactoylglutathione lyase activity |
D | 0005515 | molecular_function | protein binding |
D | 0005654 | cellular_component | nucleoplasm |
D | 0005737 | cellular_component | cytoplasm |
D | 0005829 | cellular_component | cytosol |
D | 0005886 | cellular_component | plasma membrane |
D | 0005975 | biological_process | carbohydrate metabolic process |
D | 0006357 | biological_process | regulation of transcription by RNA polymerase II |
D | 0006749 | biological_process | glutathione metabolic process |
D | 0008270 | molecular_function | zinc ion binding |
D | 0009438 | biological_process | methylglyoxal metabolic process |
D | 0016829 | molecular_function | lyase activity |
D | 0030316 | biological_process | osteoclast differentiation |
D | 0043066 | biological_process | negative regulation of apoptotic process |
D | 0046872 | molecular_function | metal ion binding |
D | 0070062 | cellular_component | extracellular exosome |
Functional Information from PDB Data
site_id | AC1 |
Number of Residues | 5 |
Details | BINDING SITE FOR RESIDUE ZN A 201 |
Chain | Residue |
A | GLN33 |
A | GLU99 |
B | HIS126 |
B | GLU172 |
B | HPU204 |
site_id | AC2 |
Number of Residues | 15 |
Details | BINDING SITE FOR RESIDUE HPU A 202 |
Chain | Residue |
A | HOH473 |
B | GLN33 |
B | MET35 |
B | CYS60 |
B | PHE67 |
B | LEU69 |
B | LEU92 |
B | GLU99 |
B | ZN201 |
B | HOH1024 |
B | HOH1048 |
A | HIS126 |
A | MET157 |
A | GLU172 |
A | MET179 |
site_id | AC3 |
Number of Residues | 5 |
Details | BINDING SITE FOR RESIDUE ZN B 201 |
Chain | Residue |
A | HIS126 |
A | GLU172 |
A | HPU202 |
B | GLN33 |
B | GLU99 |
site_id | AC4 |
Number of Residues | 11 |
Details | BINDING SITE FOR RESIDUE EPE B 202 |
Chain | Residue |
A | MET65 |
B | LYS150 |
B | GLY155 |
B | LYS156 |
B | MET157 |
B | HPU204 |
B | HOH1197 |
B | HOH1213 |
D | GLU110 |
D | HOH526 |
D | HOH546 |
site_id | AC5 |
Number of Residues | 3 |
Details | BINDING SITE FOR RESIDUE EPE B 203 |
Chain | Residue |
B | SER20 |
B | ASP21 |
B | HOH1196 |
site_id | AC6 |
Number of Residues | 18 |
Details | BINDING SITE FOR RESIDUE HPU B 204 |
Chain | Residue |
A | GLN33 |
A | MET35 |
A | CYS60 |
A | PHE67 |
A | LEU69 |
A | GLU99 |
A | ZN201 |
A | HOH337 |
B | HIS126 |
B | MET157 |
B | LEU160 |
B | GLU172 |
B | MET179 |
B | MET183 |
B | EPE202 |
B | HOH1065 |
B | HOH1154 |
B | HOH1197 |
site_id | AC7 |
Number of Residues | 5 |
Details | BINDING SITE FOR RESIDUE ZN C 201 |
Chain | Residue |
C | GLN33 |
C | GLU99 |
D | HIS126 |
D | GLU172 |
D | HPU203 |
site_id | AC8 |
Number of Residues | 15 |
Details | BINDING SITE FOR RESIDUE HPU C 202 |
Chain | Residue |
C | HIS126 |
C | GLU172 |
C | MET179 |
C | MET183 |
C | HOH450 |
C | HOH468 |
D | GLN33 |
D | MET35 |
D | CYS60 |
D | PHE67 |
D | LEU69 |
D | GLU99 |
D | ZN201 |
D | HOH325 |
D | HOH335 |
site_id | AC9 |
Number of Residues | 5 |
Details | BINDING SITE FOR RESIDUE ZN D 201 |
Chain | Residue |
C | HIS126 |
C | GLU172 |
C | HPU202 |
D | GLN33 |
D | GLU99 |
site_id | BC1 |
Number of Residues | 5 |
Details | BINDING SITE FOR RESIDUE EPE D 202 |
Chain | Residue |
B | GLU83 |
D | CYS19 |
D | SER20 |
D | ASP21 |
D | HOH472 |
site_id | BC2 |
Number of Residues | 16 |
Details | BINDING SITE FOR RESIDUE HPU D 203 |
Chain | Residue |
D | GLU172 |
D | MET179 |
D | MET183 |
D | HOH374 |
B | GLU2 |
B | PRO3 |
C | GLN33 |
C | MET35 |
C | CYS60 |
C | PHE62 |
C | LEU69 |
C | PHE71 |
C | GLU99 |
C | ZN201 |
C | HOH327 |
D | HIS126 |
Functional Information from PROSITE/UniProt
Functional Information from SwissProt/UniProt
site_id | SWS_FT_FI1 |
Number of Residues | 4 |
Details | ACT_SITE: Proton donor/acceptor => ECO:0000269|PubMed:10521255, ECO:0000269|PubMed:9705294 |
Chain | Residue | Details |
A | GLU172 | |
B | GLU172 | |
C | GLU172 | |
D | GLU172 |
site_id | SWS_FT_FI2 |
Number of Residues | 8 |
Details | BINDING: BINDING => ECO:0000269|PubMed:23122816, ECO:0000269|PubMed:9218781, ECO:0000269|PubMed:9705294 |
Chain | Residue | Details |
A | GLN33 | |
A | GLU99 | |
B | GLN33 | |
B | GLU99 | |
C | GLN33 | |
C | GLU99 | |
D | GLN33 | |
D | GLU99 |
site_id | SWS_FT_FI3 |
Number of Residues | 8 |
Details | BINDING: |
Chain | Residue | Details |
A | ARG37 | |
A | ASN103 | |
B | ARG37 | |
B | ASN103 | |
C | ARG37 | |
C | ASN103 | |
D | ARG37 | |
D | ASN103 |
site_id | SWS_FT_FI4 |
Number of Residues | 8 |
Details | BINDING: in other chain |
Chain | Residue | Details |
A | ARG122 | |
A | LYS156 | |
B | ARG122 | |
B | LYS156 | |
C | ARG122 | |
C | LYS156 | |
D | ARG122 | |
D | LYS156 |
site_id | SWS_FT_FI5 |
Number of Residues | 8 |
Details | BINDING: in other chain => ECO:0000269|PubMed:23122816, ECO:0000269|PubMed:9218781, ECO:0000269|PubMed:9705294 |
Chain | Residue | Details |
A | HIS126 | |
A | GLU172 | |
B | HIS126 | |
B | GLU172 | |
C | HIS126 | |
C | GLU172 | |
D | HIS126 | |
D | GLU172 |
site_id | SWS_FT_FI6 |
Number of Residues | 4 |
Details | MOD_RES: N-acetylalanine => ECO:0000269|PubMed:20454679, ECO:0007744|PubMed:19413330, ECO:0007744|PubMed:25944712 |
Chain | Residue | Details |
A | ALA1 | |
B | ALA1 | |
C | ALA1 | |
D | ALA1 |
site_id | SWS_FT_FI7 |
Number of Residues | 4 |
Details | MOD_RES: N6-succinyllysine => ECO:0000250|UniProtKB:Q9CPU0 |
Chain | Residue | Details |
A | LYS87 | |
B | LYS87 | |
C | LYS87 | |
D | LYS87 |
site_id | SWS_FT_FI8 |
Number of Residues | 4 |
Details | MOD_RES: Phosphothreonine => ECO:0000269|PubMed:19199007 |
Chain | Residue | Details |
A | THR106 | |
B | THR106 | |
C | THR106 | |
D | THR106 |
site_id | SWS_FT_FI9 |
Number of Residues | 4 |
Details | MOD_RES: S-glutathionyl cysteine; alternate => ECO:0000269|PubMed:20454679 |
Chain | Residue | Details |
A | CYS138 | |
B | CYS138 | |
C | CYS138 | |
D | CYS138 |
site_id | SWS_FT_FI10 |
Number of Residues | 4 |
Details | MOD_RES: N6-succinyllysine; alternate => ECO:0000250|UniProtKB:Q9CPU0 |
Chain | Residue | Details |
A | LYS147 | |
B | LYS147 | |
C | LYS147 | |
D | LYS147 |
Catalytic Information from CSA
site_id | MCSA1 |
Number of Residues | 4 |
Details | M-CSA 32 |
Chain | Residue | Details |
A | GLN33 | metal ligand |
A | GLU99 | hydrogen bond acceptor, hydrogen bond donor, metal ligand, proton acceptor, proton donor |
A | HIS126 | metal ligand |
A | GLU172 | hydrogen bond acceptor, metal ligand, proton acceptor, proton donor, proton relay |
site_id | MCSA2 |
Number of Residues | 4 |
Details | M-CSA 32 |
Chain | Residue | Details |
B | GLN33 | metal ligand |
B | GLU99 | hydrogen bond acceptor, hydrogen bond donor, metal ligand, proton acceptor, proton donor |
B | HIS126 | metal ligand |
B | GLU172 | hydrogen bond acceptor, metal ligand, proton acceptor, proton donor, proton relay |
site_id | MCSA3 |
Number of Residues | 4 |
Details | M-CSA 32 |
Chain | Residue | Details |
C | GLN33 | metal ligand |
C | GLU99 | hydrogen bond acceptor, hydrogen bond donor, metal ligand, proton acceptor, proton donor |
C | HIS126 | metal ligand |
C | GLU172 | hydrogen bond acceptor, metal ligand, proton acceptor, proton donor, proton relay |
site_id | MCSA4 |
Number of Residues | 4 |
Details | M-CSA 32 |
Chain | Residue | Details |
D | GLN33 | metal ligand |
D | GLU99 | hydrogen bond acceptor, hydrogen bond donor, metal ligand, proton acceptor, proton donor |
D | HIS126 | metal ligand |
D | GLU172 | hydrogen bond acceptor, metal ligand, proton acceptor, proton donor, proton relay |