2B1I
crystal structures of transition state analogue inhibitors of inosine monophosphate cyclohydrolase
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0003824 | molecular_function | catalytic activity |
| A | 0003937 | molecular_function | IMP cyclohydrolase activity |
| A | 0004643 | molecular_function | phosphoribosylaminoimidazolecarboxamide formyltransferase activity |
| A | 0005829 | cellular_component | cytosol |
| A | 0006164 | biological_process | purine nucleotide biosynthetic process |
| A | 0006189 | biological_process | 'de novo' IMP biosynthetic process |
| A | 0016740 | molecular_function | transferase activity |
| A | 0016787 | molecular_function | hydrolase activity |
| A | 0042803 | molecular_function | protein homodimerization activity |
| B | 0003824 | molecular_function | catalytic activity |
| B | 0003937 | molecular_function | IMP cyclohydrolase activity |
| B | 0004643 | molecular_function | phosphoribosylaminoimidazolecarboxamide formyltransferase activity |
| B | 0005829 | cellular_component | cytosol |
| B | 0006164 | biological_process | purine nucleotide biosynthetic process |
| B | 0006189 | biological_process | 'de novo' IMP biosynthetic process |
| B | 0016740 | molecular_function | transferase activity |
| B | 0016787 | molecular_function | hydrolase activity |
| B | 0042803 | molecular_function | protein homodimerization activity |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE K A 901 |
| Chain | Residue |
| A | VAL426 |
| A | THR429 |
| A | SER431 |
| A | SER433 |
| A | ASP540 |
| A | LEU590 |
| A | HIS592 |
| site_id | AC2 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE K B 902 |
| Chain | Residue |
| B | SER431 |
| B | SER433 |
| B | ASP540 |
| B | LEU590 |
| B | HIS592 |
| B | VAL426 |
| B | THR429 |
| site_id | AC3 |
| Number of Residues | 20 |
| Details | BINDING SITE FOR RESIDUE 93A A 600 |
| Chain | Residue |
| A | SER11 |
| A | VAL12 |
| A | SER13 |
| A | LYS15 |
| A | SER35 |
| A | GLY37 |
| A | THR38 |
| A | GLY64 |
| A | ARG65 |
| A | LYS67 |
| A | THR68 |
| A | LEU69 |
| A | CYS102 |
| A | ASN103 |
| A | LEU104 |
| A | TYR105 |
| A | ASP126 |
| A | ILE127 |
| A | GLY128 |
| A | GLY129 |
| site_id | AC4 |
| Number of Residues | 21 |
| Details | BINDING SITE FOR RESIDUE 93A B 601 |
| Chain | Residue |
| B | SER11 |
| B | VAL12 |
| B | SER13 |
| B | LYS15 |
| B | SER35 |
| B | GLY37 |
| B | THR38 |
| B | GLY64 |
| B | ARG65 |
| B | LYS67 |
| B | THR68 |
| B | LEU69 |
| B | CYS102 |
| B | ASN103 |
| B | LEU104 |
| B | TYR105 |
| B | ASP126 |
| B | ILE127 |
| B | GLY128 |
| B | GLY129 |
| B | HOH1004 |
| site_id | AC5 |
| Number of Residues | 24 |
| Details | BINDING SITE FOR RESIDUE 93A B 700 |
| Chain | Residue |
| A | ASN432 |
| A | ARG452 |
| A | ALA541 |
| A | PHE542 |
| A | ARG589 |
| A | PHE591 |
| A | HOH935 |
| A | HOH936 |
| B | ARG208 |
| B | TYR209 |
| B | ILE239 |
| B | ASN240 |
| B | LYS267 |
| B | HIS268 |
| B | GLY317 |
| B | ASP340 |
| B | HOH975 |
| B | HOH976 |
| B | HOH1015 |
| B | HOH1017 |
| B | HOH1034 |
| B | HOH1035 |
| B | HOH1036 |
| B | HOH1037 |
| site_id | AC6 |
| Number of Residues | 22 |
| Details | BINDING SITE FOR RESIDUE 93A A 701 |
| Chain | Residue |
| B | ARG589 |
| B | PHE591 |
| A | ARG208 |
| A | TYR209 |
| A | ILE239 |
| A | ASN240 |
| A | LYS267 |
| A | HIS268 |
| A | GLY317 |
| A | ASP340 |
| A | HOH993 |
| A | HOH995 |
| A | HOH998 |
| A | HOH999 |
| A | HOH1000 |
| A | HOH1001 |
| A | HOH1061 |
| A | HOH1062 |
| A | HOH1063 |
| B | ASN432 |
| B | ARG452 |
| B | ALA541 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 786 |
| Details | Region: {"description":"AICAR formyltransferase","evidences":[{"source":"PubMed","id":"17324932","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 2 |
| Details | Active site: {"description":"Proton donor/acceptor; for FAICAR cyclization activity","evidences":[{"source":"UniProtKB","id":"P31939","evidenceCode":"ECO:0000250"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 2 |
| Details | Active site: {"description":"Proton acceptor; for AICAR formyltransferase activity","evidences":[{"source":"UniProtKB","id":"P31939","evidenceCode":"ECO:0000250"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 18 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"11323713","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"12501179","evidenceCode":"ECO:0000305"},{"source":"PDB","id":"1G8M","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1M9N","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI5 |
| Number of Residues | 2 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"12501179","evidenceCode":"ECO:0000305"},{"source":"PDB","id":"1M9N","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI6 |
| Number of Residues | 8 |
| Details | Binding site: {"description":"in other chain","evidences":[{"source":"PubMed","id":"12501179","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1M9N","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI7 |
| Number of Residues | 4 |
| Details | Binding site: {"evidences":[{"source":"UniProtKB","id":"P31939","evidenceCode":"ECO:0000250"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI8 |
| Number of Residues | 6 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"12974624","evidenceCode":"ECO:0000305"},{"source":"PDB","id":"1OZ0","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI9 |
| Number of Residues | 4 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"12501179","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1M9N","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI10 |
| Number of Residues | 2 |
| Details | Site: {"description":"Transition state stabilizer","evidences":[{"source":"UniProtKB","id":"P31939","evidenceCode":"ECO:0000250"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI11 |
| Number of Residues | 2 |
| Details | Modified residue: {"description":"N6-acetyllysine","evidences":[{"source":"UniProtKB","id":"P31939","evidenceCode":"ECO:0000250"}]} |
| Chain | Residue | Details |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 4 |
| Details | Annotated By Reference To The Literature 1p4r |
| Chain | Residue | Details |
| A | HIS593 | |
| A | ASN432 | |
| A | HIS268 | |
| A | LYS267 |
| site_id | CSA2 |
| Number of Residues | 4 |
| Details | Annotated By Reference To The Literature 1p4r |
| Chain | Residue | Details |
| B | HIS593 | |
| B | ASN432 | |
| B | HIS268 | |
| B | LYS267 |
