6NU6
Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 5
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0000287 | molecular_function | magnesium ion binding |
| A | 0004141 | molecular_function | dethiobiotin synthase activity |
| A | 0005524 | molecular_function | ATP binding |
| A | 0005737 | cellular_component | cytoplasm |
| A | 0005829 | cellular_component | cytosol |
| A | 0009102 | biological_process | biotin biosynthetic process |
| A | 0016874 | molecular_function | ligase activity |
| A | 0046872 | molecular_function | metal ion binding |
| B | 0000287 | molecular_function | magnesium ion binding |
| B | 0004141 | molecular_function | dethiobiotin synthase activity |
| B | 0005524 | molecular_function | ATP binding |
| B | 0005737 | cellular_component | cytoplasm |
| B | 0005829 | cellular_component | cytosol |
| B | 0009102 | biological_process | biotin biosynthetic process |
| B | 0016874 | molecular_function | ligase activity |
| B | 0046872 | molecular_function | metal ion binding |
| C | 0000287 | molecular_function | magnesium ion binding |
| C | 0004141 | molecular_function | dethiobiotin synthase activity |
| C | 0005524 | molecular_function | ATP binding |
| C | 0005737 | cellular_component | cytoplasm |
| C | 0005829 | cellular_component | cytosol |
| C | 0009102 | biological_process | biotin biosynthetic process |
| C | 0016874 | molecular_function | ligase activity |
| C | 0046872 | molecular_function | metal ion binding |
| D | 0000287 | molecular_function | magnesium ion binding |
| D | 0004141 | molecular_function | dethiobiotin synthase activity |
| D | 0005524 | molecular_function | ATP binding |
| D | 0005737 | cellular_component | cytoplasm |
| D | 0005829 | cellular_component | cytosol |
| D | 0009102 | biological_process | biotin biosynthetic process |
| D | 0016874 | molecular_function | ligase activity |
| D | 0046872 | molecular_function | metal ion binding |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 19 |
| Details | binding site for residue L1V A 301 |
| Chain | Residue |
| A | THR11 |
| A | L1Y302 |
| A | SO4303 |
| A | HOH401 |
| A | HOH421 |
| B | LEU143 |
| B | GLY144 |
| B | THR145 |
| B | LEU146 |
| B | ASN147 |
| B | HOH418 |
| A | LYS15 |
| A | THR41 |
| A | ARG45 |
| A | ASP47 |
| A | PRO71 |
| A | MET72 |
| A | GLY111 |
| A | VAL115 |
| site_id | AC2 |
| Number of Residues | 20 |
| Details | binding site for residue L1Y A 302 |
| Chain | Residue |
| A | THR11 |
| A | LYS15 |
| A | THR41 |
| A | ARG45 |
| A | PRO71 |
| A | MET72 |
| A | PRO74 |
| A | ALA110 |
| A | GLY111 |
| A | VAL115 |
| A | L1V301 |
| A | SO4303 |
| A | HOH401 |
| A | HOH421 |
| B | LEU143 |
| B | GLY144 |
| B | THR145 |
| B | LEU146 |
| B | ASN147 |
| B | HOH418 |
| site_id | AC3 |
| Number of Residues | 7 |
| Details | binding site for residue SO4 A 303 |
| Chain | Residue |
| A | GLY12 |
| A | VAL13 |
| A | GLY14 |
| A | LYS15 |
| A | THR16 |
| A | L1V301 |
| A | L1Y302 |
| site_id | AC4 |
| Number of Residues | 20 |
| Details | binding site for residue L1V B 301 |
| Chain | Residue |
| A | LEU143 |
| A | GLY144 |
| A | THR145 |
| A | LEU146 |
| A | ASN147 |
| B | THR11 |
| B | LYS15 |
| B | THR41 |
| B | ASP47 |
| B | PRO71 |
| B | MET72 |
| B | ALA73 |
| B | ALA110 |
| B | GLY111 |
| B | VAL115 |
| B | L1Y302 |
| B | SO4303 |
| B | HOH402 |
| B | HOH403 |
| B | HOH409 |
| site_id | AC5 |
| Number of Residues | 20 |
| Details | binding site for residue L1Y B 302 |
| Chain | Residue |
| A | LEU143 |
| A | GLY144 |
| A | THR145 |
| A | LEU146 |
| A | ASN147 |
| B | THR11 |
| B | LYS15 |
| B | THR41 |
| B | ARG45 |
| B | PRO71 |
| B | MET72 |
| B | ALA73 |
| B | ALA110 |
| B | GLY111 |
| B | VAL115 |
| B | L1V301 |
| B | SO4303 |
| B | HOH402 |
| B | HOH403 |
| B | HOH409 |
| site_id | AC6 |
| Number of Residues | 8 |
| Details | binding site for residue SO4 B 303 |
| Chain | Residue |
| B | GLY12 |
| B | VAL13 |
| B | GLY14 |
| B | LYS15 |
| B | THR16 |
| B | L1V301 |
| B | L1Y302 |
| B | HOH402 |
| site_id | AC7 |
| Number of Residues | 18 |
| Details | binding site for residue L1V C 301 |
| Chain | Residue |
| C | PRO71 |
| C | MET72 |
| C | ALA73 |
| C | GLY111 |
| C | L1Y302 |
| C | SO4303 |
| C | HOH402 |
| C | HOH413 |
| D | LEU143 |
| D | GLY144 |
| D | THR145 |
| D | LEU146 |
| D | ASN147 |
| C | THR11 |
| C | LYS15 |
| C | THR41 |
| C | ARG45 |
| C | ASP47 |
| site_id | AC8 |
| Number of Residues | 18 |
| Details | binding site for residue L1Y C 302 |
| Chain | Residue |
| C | THR11 |
| C | LYS15 |
| C | THR41 |
| C | ARG45 |
| C | PRO71 |
| C | MET72 |
| C | ALA73 |
| C | ALA110 |
| C | GLY111 |
| C | L1V301 |
| C | SO4303 |
| C | HOH402 |
| C | HOH413 |
| D | LEU143 |
| D | GLY144 |
| D | THR145 |
| D | LEU146 |
| D | ASN147 |
| site_id | AC9 |
| Number of Residues | 8 |
| Details | binding site for residue SO4 C 303 |
| Chain | Residue |
| C | GLY12 |
| C | VAL13 |
| C | GLY14 |
| C | LYS15 |
| C | THR16 |
| C | L1V301 |
| C | L1Y302 |
| C | HOH402 |
| site_id | AD1 |
| Number of Residues | 17 |
| Details | binding site for residue L1V D 301 |
| Chain | Residue |
| C | LEU143 |
| C | GLY144 |
| C | THR145 |
| C | LEU146 |
| C | ASN147 |
| D | THR11 |
| D | GLY12 |
| D | LYS15 |
| D | THR41 |
| D | ASP47 |
| D | ALA110 |
| D | GLY111 |
| D | VAL115 |
| D | L1Y302 |
| D | SO4303 |
| D | HOH407 |
| D | HOH420 |
| site_id | AD2 |
| Number of Residues | 19 |
| Details | binding site for residue L1Y D 302 |
| Chain | Residue |
| C | LEU143 |
| C | GLY144 |
| C | THR145 |
| C | LEU146 |
| C | ASN147 |
| D | THR11 |
| D | GLY12 |
| D | LYS15 |
| D | THR41 |
| D | ARG45 |
| D | PRO71 |
| D | MET72 |
| D | ALA110 |
| D | GLY111 |
| D | VAL115 |
| D | L1V301 |
| D | SO4303 |
| D | HOH407 |
| D | HOH420 |
| site_id | AD3 |
| Number of Residues | 8 |
| Details | binding site for residue SO4 D 303 |
| Chain | Residue |
| D | GLY12 |
| D | VAL13 |
| D | GLY14 |
| D | LYS15 |
| D | THR16 |
| D | L1V301 |
| D | L1Y302 |
| D | HOH401 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 4 |
| Details | ACT_SITE: ACT_SITE => ECO:0000255|HAMAP-Rule:MF_00336 |
| Chain | Residue | Details |
| B | LYS37 | |
| C | LYS37 | |
| A | LYS37 | |
| D | LYS37 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 8 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:25801336, ECO:0000269|PubMed:30289406, ECO:0000269|DOI:10.1021/acscatal.8b03475, ECO:0007744|PDB:4WOP, ECO:0007744|PDB:6CVE, ECO:0007744|PDB:6CVF, ECO:0007744|PDB:6E05, ECO:0007744|PDB:6E06 |
| Chain | Residue | Details |
| C | THR11 | |
| C | PRO197 | |
| D | THR11 | |
| D | PRO197 | |
| A | THR11 | |
| A | PRO197 | |
| B | THR11 | |
| B | PRO197 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 12 |
| Details | BINDING: BINDING => ECO:0000255|HAMAP-Rule:MF_00336, ECO:0000269|PubMed:20565114, ECO:0000269|PubMed:30289406, ECO:0000269|DOI:10.1021/acscatal.8b03475, ECO:0007744|PDB:3FPA, ECO:0007744|PDB:6CVE, ECO:0007744|PDB:6CVF, ECO:0007744|PDB:6CVV, ECO:0007744|PDB:6CZB, ECO:0007744|PDB:6CZC, ECO:0007744|PDB:6CZD, ECO:0007744|PDB:6CZE, ECO:0007744|PDB:6E05, ECO:0007744|PDB:6E06 |
| Chain | Residue | Details |
| A | THR16 | |
| A | ASP49 | |
| A | GLU108 | |
| B | THR16 | |
| B | ASP49 | |
| B | GLU108 | |
| C | THR16 | |
| C | ASP49 | |
| C | GLU108 | |
| D | THR16 | |
| D | ASP49 | |
| D | GLU108 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 4 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:20565114, ECO:0000269|DOI:10.1021/acscatal.8b03475, ECO:0007744|PDB:3FMF, ECO:0007744|PDB:3FMI, ECO:0007744|PDB:6CVE |
| Chain | Residue | Details |
| A | LYS37 | |
| B | LYS37 | |
| C | LYS37 | |
| D | LYS37 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 4 |
| Details | BINDING: BINDING => ECO:0000255|HAMAP-Rule:MF_00336 |
| Chain | Residue | Details |
| A | THR41 | |
| B | THR41 | |
| C | THR41 | |
| D | THR41 |
| site_id | SWS_FT_FI6 |
| Number of Residues | 4 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:20565114, ECO:0000269|DOI:10.1021/acscatal.8b03475, ECO:0007744|PDB:3FMF, ECO:0007744|PDB:3FMI, ECO:0007744|PDB:3FPA, ECO:0007744|PDB:6CVE |
| Chain | Residue | Details |
| A | GLY144 | |
| B | GLY144 | |
| C | GLY144 | |
| D | GLY144 |
| site_id | SWS_FT_FI7 |
| Number of Residues | 4 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:30289406, ECO:0000269|DOI:10.1021/acscatal.8b03475, ECO:0007744|PDB:6CVE, ECO:0007744|PDB:6CVF, ECO:0007744|PDB:6CVU, ECO:0007744|PDB:6E05, ECO:0007744|PDB:6E06 |
| Chain | Residue | Details |
| A | GLY169 | |
| B | GLY169 | |
| C | GLY169 | |
| D | GLY169 |
