5THJ
Crystal Structure of 2-hydroxycyclohepta-2,4,6-trien-1-one bound to human carbonic anhydrase 2
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004064 | molecular_function | arylesterase activity |
| A | 0004089 | molecular_function | carbonate dehydratase activity |
| A | 0005515 | molecular_function | protein binding |
| A | 0005737 | cellular_component | cytoplasm |
| A | 0005829 | cellular_component | cytosol |
| A | 0005886 | cellular_component | plasma membrane |
| A | 0008270 | molecular_function | zinc ion binding |
| A | 0015670 | biological_process | carbon dioxide transport |
| A | 0016829 | molecular_function | lyase activity |
| A | 0018820 | molecular_function | cyanamide hydratase activity |
| A | 0038166 | biological_process | angiotensin-activated signaling pathway |
| A | 0044070 | biological_process | regulation of monoatomic anion transport |
| A | 0045177 | cellular_component | apical part of cell |
| A | 0046872 | molecular_function | metal ion binding |
| A | 0051453 | biological_process | regulation of intracellular pH |
| A | 0070062 | cellular_component | extracellular exosome |
| A | 2001150 | biological_process | positive regulation of dipeptide transmembrane transport |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 4 |
| Details | binding site for residue ZN A 301 |
| Chain | Residue |
| A | HIS94 |
| A | HIS96 |
| A | HIS119 |
| A | 0TR302 |
| site_id | AC2 |
| Number of Residues | 10 |
| Details | binding site for residue 0TR A 302 |
| Chain | Residue |
| A | THR199 |
| A | THR200 |
| A | ZN301 |
| A | HOH457 |
| A | HOH580 |
| A | HIS94 |
| A | HIS96 |
| A | HIS119 |
| A | VAL121 |
| A | LEU198 |
| site_id | AC3 |
| Number of Residues | 7 |
| Details | binding site for residue MBO A 303 |
| Chain | Residue |
| A | VAL135 |
| A | GLN136 |
| A | GLN137 |
| A | PRO138 |
| A | GLU205 |
| A | CYS206 |
| A | HOH412 |
| site_id | AC4 |
| Number of Residues | 5 |
| Details | binding site for residue DMS A 304 |
| Chain | Residue |
| A | SER99 |
| A | LEU100 |
| A | ASP101 |
| A | ARG227 |
| A | HOH471 |
| site_id | AC5 |
| Number of Residues | 3 |
| Details | binding site for residue DMS A 305 |
| Chain | Residue |
| A | TYR7 |
| A | ASP243 |
| A | TRP245 |
| site_id | AC6 |
| Number of Residues | 4 |
| Details | binding site for residue DMS A 306 |
| Chain | Residue |
| A | PRO83 |
| A | THR208 |
| A | HOH498 |
| A | HOH606 |
| site_id | AC7 |
| Number of Residues | 5 |
| Details | binding site for residue DMS A 307 |
| Chain | Residue |
| A | LYS159 |
| A | PHE176 |
| A | THR177 |
| A | PHE179 |
| A | HOH407 |
| site_id | AC8 |
| Number of Residues | 5 |
| Details | binding site for residue DMS A 308 |
| Chain | Residue |
| A | TYR51 |
| A | ASP52 |
| A | ALA54 |
| A | ASP180 |
| A | HOH467 |
| site_id | AC9 |
| Number of Residues | 5 |
| Details | binding site for residue DMS A 309 |
| Chain | Residue |
| A | TYR7 |
| A | GLY8 |
| A | VAL242 |
| A | ASP243 |
| A | HOH474 |
| site_id | AD1 |
| Number of Residues | 2 |
| Details | binding site for residue GOL A 310 |
| Chain | Residue |
| A | ASN62 |
| A | LYS170 |
| site_id | AD2 |
| Number of Residues | 10 |
| Details | binding site for residue CIT A 311 |
| Chain | Residue |
| A | LYS111 |
| A | LYS113 |
| A | TYR128 |
| A | LYS133 |
| A | GLN137 |
| A | HOH401 |
| A | HOH482 |
| A | HOH488 |
| A | HOH521 |
| A | HOH576 |
Functional Information from PROSITE/UniProt
| site_id | PS00162 |
| Number of Residues | 17 |
| Details | ALPHA_CA_1 Alpha-carbonic anhydrases signature. SEHtVdkkkYaaELHLV |
| Chain | Residue | Details |
| A | SER105-VAL121 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 1 |
| Details | Active site: {"description":"Proton donor/acceptor","evidences":[{"source":"PubMed","id":"15667203","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"17330962","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 1 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"11076507","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12499545","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"1336460","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"1433293","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"1909891","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19583303","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"3151019","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"3151020","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"4621826","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"7761440","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"7803386","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"7901850","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8218160","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8262987","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8331673","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8399159","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8431430","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8451242","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8482389","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8639494","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8987974","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9398308","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9865942","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 2 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"11076507","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12499545","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"1336460","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"1433293","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"1909891","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19583303","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"3151019","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"3151020","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"7761440","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"7803386","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"7901850","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8218160","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8262987","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8331673","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8399159","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8431430","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8451242","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8482389","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8639494","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"8987974","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9398308","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9865942","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 1 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"10550681","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19520834","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI5 |
| Number of Residues | 1 |
| Details | Site: {"description":"Fine-tunes the proton-transfer properties of H-64","evidences":[{"source":"PubMed","id":"17330962","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI6 |
| Number of Residues | 2 |
| Details | Site: {"description":"Fine-tunes the proton-transfer properties of H-64; involved in the binding of some activators, including histamine and L-histidine","evidences":[{"source":"PubMed","id":"16214338","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9265618","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"17330962","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI7 |
| Number of Residues | 1 |
| Details | Site: {"description":"Involved in the binding of some activators, including histamine and L-histidine","evidences":[{"source":"PubMed","id":"16214338","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9265618","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"17330962","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI8 |
| Number of Residues | 2 |
| Details | Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"24275569","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 6 |
| Details | M-CSA 216 |
| Chain | Residue | Details |
| A | HIS64 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| A | HIS94 | metal ligand |
| A | HIS96 | metal ligand |
| A | GLU106 | activator, electrostatic stabiliser, hydrogen bond acceptor |
| A | HIS119 | metal ligand |
| A | THR199 | activator, electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, increase nucleophilicity |
