4KI7
Design and structural analysis of aromatic inhibitors of type II dehydroquinase from Mycobacterium tuberculosis - compound 41c [3-hydroxy-5-(3-nitrophenoxy)benzoic acid]
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| A | 0005829 | cellular_component | cytosol |
| A | 0009423 | biological_process | chorismate biosynthetic process |
| A | 0019631 | biological_process | quinate catabolic process |
| B | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| B | 0005829 | cellular_component | cytosol |
| B | 0009423 | biological_process | chorismate biosynthetic process |
| B | 0019631 | biological_process | quinate catabolic process |
| C | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| C | 0005829 | cellular_component | cytosol |
| C | 0009423 | biological_process | chorismate biosynthetic process |
| C | 0019631 | biological_process | quinate catabolic process |
| D | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| D | 0005829 | cellular_component | cytosol |
| D | 0009423 | biological_process | chorismate biosynthetic process |
| D | 0019631 | biological_process | quinate catabolic process |
| E | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| E | 0005829 | cellular_component | cytosol |
| E | 0009423 | biological_process | chorismate biosynthetic process |
| E | 0019631 | biological_process | quinate catabolic process |
| F | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| F | 0005829 | cellular_component | cytosol |
| F | 0009423 | biological_process | chorismate biosynthetic process |
| F | 0019631 | biological_process | quinate catabolic process |
| G | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| G | 0005829 | cellular_component | cytosol |
| G | 0009423 | biological_process | chorismate biosynthetic process |
| G | 0019631 | biological_process | quinate catabolic process |
| H | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| H | 0005829 | cellular_component | cytosol |
| H | 0009423 | biological_process | chorismate biosynthetic process |
| H | 0019631 | biological_process | quinate catabolic process |
| I | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| I | 0005829 | cellular_component | cytosol |
| I | 0009423 | biological_process | chorismate biosynthetic process |
| I | 0019631 | biological_process | quinate catabolic process |
| J | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| J | 0005829 | cellular_component | cytosol |
| J | 0009423 | biological_process | chorismate biosynthetic process |
| J | 0019631 | biological_process | quinate catabolic process |
| K | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| K | 0005829 | cellular_component | cytosol |
| K | 0009423 | biological_process | chorismate biosynthetic process |
| K | 0019631 | biological_process | quinate catabolic process |
| L | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| L | 0005829 | cellular_component | cytosol |
| L | 0009423 | biological_process | chorismate biosynthetic process |
| L | 0019631 | biological_process | quinate catabolic process |
| M | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| M | 0005829 | cellular_component | cytosol |
| M | 0009423 | biological_process | chorismate biosynthetic process |
| M | 0019631 | biological_process | quinate catabolic process |
| N | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| N | 0005829 | cellular_component | cytosol |
| N | 0009423 | biological_process | chorismate biosynthetic process |
| N | 0019631 | biological_process | quinate catabolic process |
| O | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| O | 0005829 | cellular_component | cytosol |
| O | 0009423 | biological_process | chorismate biosynthetic process |
| O | 0019631 | biological_process | quinate catabolic process |
| P | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| P | 0005829 | cellular_component | cytosol |
| P | 0009423 | biological_process | chorismate biosynthetic process |
| P | 0019631 | biological_process | quinate catabolic process |
| Q | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| Q | 0005829 | cellular_component | cytosol |
| Q | 0009423 | biological_process | chorismate biosynthetic process |
| Q | 0019631 | biological_process | quinate catabolic process |
| R | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| R | 0005829 | cellular_component | cytosol |
| R | 0009423 | biological_process | chorismate biosynthetic process |
| R | 0019631 | biological_process | quinate catabolic process |
| S | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| S | 0005829 | cellular_component | cytosol |
| S | 0009423 | biological_process | chorismate biosynthetic process |
| S | 0019631 | biological_process | quinate catabolic process |
| T | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| T | 0005829 | cellular_component | cytosol |
| T | 0009423 | biological_process | chorismate biosynthetic process |
| T | 0019631 | biological_process | quinate catabolic process |
| U | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| U | 0005829 | cellular_component | cytosol |
| U | 0009423 | biological_process | chorismate biosynthetic process |
| U | 0019631 | biological_process | quinate catabolic process |
| V | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| V | 0005829 | cellular_component | cytosol |
| V | 0009423 | biological_process | chorismate biosynthetic process |
| V | 0019631 | biological_process | quinate catabolic process |
| W | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| W | 0005829 | cellular_component | cytosol |
| W | 0009423 | biological_process | chorismate biosynthetic process |
| W | 0019631 | biological_process | quinate catabolic process |
| X | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| X | 0005829 | cellular_component | cytosol |
| X | 0009423 | biological_process | chorismate biosynthetic process |
| X | 0019631 | biological_process | quinate catabolic process |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE 1R2 A 201 |
| Chain | Residue |
| A | PRO11 |
| A | SER103 |
| A | ARG112 |
| A | HOH304 |
| L | ASP88 |
| A | ASN12 |
| A | LEU13 |
| A | ASN75 |
| A | GLY77 |
| A | GLY78 |
| A | HIS81 |
| A | HIS101 |
| A | ILE102 |
| site_id | AC2 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE 1R2 B 201 |
| Chain | Residue |
| B | PRO11 |
| B | ASN12 |
| B | LEU13 |
| B | ARG19 |
| B | TYR24 |
| B | ASN75 |
| B | GLY77 |
| B | HIS81 |
| B | HIS101 |
| B | ILE102 |
| B | SER103 |
| B | ARG112 |
| E | ASP88 |
| site_id | AC3 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE 1R2 C 201 |
| Chain | Residue |
| B | ASP88 |
| C | PRO11 |
| C | ASN12 |
| C | LEU16 |
| C | TYR24 |
| C | ASN75 |
| C | GLY77 |
| C | HIS81 |
| C | HIS101 |
| C | ILE102 |
| C | VAL105 |
| C | ARG108 |
| C | ARG112 |
| site_id | AC4 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE 1R2 D 201 |
| Chain | Residue |
| D | ASN12 |
| D | LEU13 |
| D | ARG15 |
| D | LEU16 |
| D | ARG19 |
| D | TYR24 |
| D | ASN75 |
| D | GLY77 |
| D | HIS81 |
| D | HIS101 |
| D | ILE102 |
| D | SER103 |
| D | ARG112 |
| G | ASP88 |
| site_id | AC5 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE 1R2 E 201 |
| Chain | Residue |
| C | ASP88 |
| E | PRO11 |
| E | ASN12 |
| E | LEU13 |
| E | LEU16 |
| E | GLU20 |
| E | TYR24 |
| E | ASN75 |
| E | GLY77 |
| E | GLY78 |
| E | HIS81 |
| E | HIS101 |
| E | ILE102 |
| E | SER103 |
| E | ARG112 |
| site_id | AC6 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE 1R2 F 201 |
| Chain | Residue |
| D | ASP88 |
| F | ASN12 |
| F | LEU13 |
| F | ARG15 |
| F | LEU16 |
| F | ARG19 |
| F | TYR24 |
| F | ASN75 |
| F | GLY77 |
| F | HIS81 |
| F | HIS101 |
| F | ILE102 |
| F | SER103 |
| F | ARG112 |
| site_id | AC7 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE 1R2 G 201 |
| Chain | Residue |
| F | ASP88 |
| G | ASN12 |
| G | ARG15 |
| G | LEU16 |
| G | ARG19 |
| G | TYR24 |
| G | ASN75 |
| G | GLY77 |
| G | HIS81 |
| G | HIS101 |
| G | ILE102 |
| G | SER103 |
| G | ARG112 |
| site_id | AC8 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE 1R2 H 201 |
| Chain | Residue |
| H | TYR24 |
| H | ASN75 |
| H | GLY77 |
| H | HIS81 |
| H | HIS101 |
| H | ILE102 |
| H | SER103 |
| H | ARG112 |
| J | ASP88 |
| H | ASN12 |
| H | LEU13 |
| H | LEU16 |
| H | ARG19 |
| site_id | AC9 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE 1R2 I 201 |
| Chain | Residue |
| H | ASP88 |
| I | ASN12 |
| I | LEU13 |
| I | LEU16 |
| I | ARG19 |
| I | TYR24 |
| I | ASN75 |
| I | GLY77 |
| I | GLY78 |
| I | HIS81 |
| I | HIS101 |
| I | ILE102 |
| I | SER103 |
| I | ARG112 |
| site_id | BC1 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE 1R2 J 201 |
| Chain | Residue |
| I | ASP88 |
| J | ASN12 |
| J | LEU13 |
| J | TYR24 |
| J | ASN75 |
| J | GLY77 |
| J | HIS81 |
| J | HIS101 |
| J | ILE102 |
| J | SER103 |
| J | ARG112 |
| site_id | BC2 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE 1R2 K 201 |
| Chain | Residue |
| A | ASP88 |
| K | ASN12 |
| K | LEU13 |
| K | LEU16 |
| K | ARG19 |
| K | TYR24 |
| K | ASN75 |
| K | GLY77 |
| K | HIS81 |
| K | ILE102 |
| K | SER103 |
| K | ARG112 |
| site_id | BC3 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE 1R2 L 201 |
| Chain | Residue |
| K | ASP88 |
| L | ASN12 |
| L | LEU13 |
| L | ARG15 |
| L | LEU16 |
| L | ARG19 |
| L | TYR24 |
| L | GLY77 |
| L | HIS81 |
| L | HIS101 |
| L | ILE102 |
| L | SER103 |
| L | VAL105 |
| L | ARG112 |
| site_id | BC4 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE 1R2 N 201 |
| Chain | Residue |
| N | LEU13 |
| N | ARG15 |
| N | LEU16 |
| N | GLU20 |
| N | TYR24 |
| N | ASN75 |
| N | GLY77 |
| N | HIS81 |
| N | HIS101 |
| N | ILE102 |
| N | SER103 |
| N | ARG112 |
| Q | ASP88 |
| Q | GLU92 |
| site_id | BC5 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE 1R2 O 201 |
| Chain | Residue |
| N | ASP88 |
| O | ASN12 |
| O | LEU13 |
| O | LEU16 |
| O | ARG19 |
| O | TYR24 |
| O | ASN75 |
| O | GLY77 |
| O | HIS81 |
| O | HIS101 |
| O | ILE102 |
| O | SER103 |
| O | ARG112 |
| site_id | BC6 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE 1R2 P 201 |
| Chain | Residue |
| P | PRO11 |
| P | ASN12 |
| P | LEU13 |
| P | ARG15 |
| P | LEU16 |
| P | TYR24 |
| P | ASN75 |
| P | GLY77 |
| P | HIS81 |
| P | HIS101 |
| P | ILE102 |
| P | SER103 |
| P | ARG112 |
| S | ASP88 |
| site_id | BC7 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE 1R2 R 201 |
| Chain | Residue |
| P | ASP88 |
| R | ASN12 |
| R | LEU16 |
| R | ARG19 |
| R | TYR24 |
| R | ASN75 |
| R | GLY77 |
| R | HIS81 |
| R | HIS101 |
| R | ILE102 |
| R | SER103 |
| R | ARG112 |
| R | HOH301 |
| site_id | BC8 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE 1R2 S 201 |
| Chain | Residue |
| R | ASP88 |
| S | ASN12 |
| S | LEU13 |
| S | TYR24 |
| S | ASN75 |
| S | HIS81 |
| S | HIS101 |
| S | ILE102 |
| S | SER103 |
| S | ARG112 |
| site_id | BC9 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE 1R2 T 201 |
| Chain | Residue |
| T | ASN12 |
| T | LEU13 |
| T | LEU16 |
| T | TYR24 |
| T | ASN75 |
| T | GLY77 |
| T | GLY78 |
| T | HIS81 |
| T | HIS101 |
| T | ILE102 |
| T | SER103 |
| T | ARG112 |
| V | ASP88 |
| site_id | CC1 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE 1R2 U 201 |
| Chain | Residue |
| T | ASP88 |
| U | PRO11 |
| U | ASN12 |
| U | LEU13 |
| U | LEU16 |
| U | ARG19 |
| U | TYR24 |
| U | ASN75 |
| U | GLY77 |
| U | HIS81 |
| U | HIS101 |
| U | ILE102 |
| U | SER103 |
| U | ARG112 |
| site_id | CC2 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE 1R2 V 201 |
| Chain | Residue |
| U | ASP88 |
| V | ASN12 |
| V | LEU13 |
| V | ARG19 |
| V | TYR24 |
| V | ASN75 |
| V | GLY77 |
| V | HIS81 |
| V | ILE102 |
| V | SER103 |
| V | ARG112 |
| site_id | CC3 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE 1R2 W 201 |
| Chain | Residue |
| M | ASP88 |
| W | PRO11 |
| W | ASN12 |
| W | LEU13 |
| W | LEU16 |
| W | ARG19 |
| W | TYR24 |
| W | ASN75 |
| W | GLY77 |
| W | GLY78 |
| W | HIS81 |
| W | HIS101 |
| W | ILE102 |
| W | SER103 |
| W | ARG112 |
| site_id | CC4 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE 1R2 X 201 |
| Chain | Residue |
| W | ASP88 |
| X | ASN12 |
| X | LEU16 |
| X | GLU20 |
| X | TYR24 |
| X | ASN75 |
| X | GLY77 |
| X | HIS81 |
| X | HIS101 |
| X | ILE102 |
| X | SER103 |
| X | ARG112 |
Functional Information from PROSITE/UniProt
| site_id | PS01029 |
| Number of Residues | 18 |
| Details | DEHYDROQUINASE_II Dehydroquinase class II signature. INGPNLgrLGrREpavYG |
| Chain | Residue | Details |
| A | ILE8-GLY25 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 24 |
| Details | Active site: {"description":"Proton donor"} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 120 |
| Details | Binding site: {} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 22 |
| Details | Active site: {"description":"Proton acceptor"} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 23 |
| Details | Site: {"description":"Transition state stabilizer"} |
| Chain | Residue | Details |
