2CJF
TYPE II DEHYDROQUINASE INHIBITOR COMPLEX
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| A | 0008652 | biological_process | amino acid biosynthetic process |
| A | 0009073 | biological_process | aromatic amino acid family biosynthetic process |
| A | 0009423 | biological_process | chorismate biosynthetic process |
| A | 0016829 | molecular_function | lyase activity |
| A | 0019631 | biological_process | quinate catabolic process |
| B | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| B | 0008652 | biological_process | amino acid biosynthetic process |
| B | 0009073 | biological_process | aromatic amino acid family biosynthetic process |
| B | 0009423 | biological_process | chorismate biosynthetic process |
| B | 0016829 | molecular_function | lyase activity |
| B | 0019631 | biological_process | quinate catabolic process |
| C | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| C | 0008652 | biological_process | amino acid biosynthetic process |
| C | 0009073 | biological_process | aromatic amino acid family biosynthetic process |
| C | 0009423 | biological_process | chorismate biosynthetic process |
| C | 0016829 | molecular_function | lyase activity |
| C | 0019631 | biological_process | quinate catabolic process |
| D | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| D | 0008652 | biological_process | amino acid biosynthetic process |
| D | 0009073 | biological_process | aromatic amino acid family biosynthetic process |
| D | 0009423 | biological_process | chorismate biosynthetic process |
| D | 0016829 | molecular_function | lyase activity |
| D | 0019631 | biological_process | quinate catabolic process |
| E | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| E | 0008652 | biological_process | amino acid biosynthetic process |
| E | 0009073 | biological_process | aromatic amino acid family biosynthetic process |
| E | 0009423 | biological_process | chorismate biosynthetic process |
| E | 0016829 | molecular_function | lyase activity |
| E | 0019631 | biological_process | quinate catabolic process |
| F | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| F | 0008652 | biological_process | amino acid biosynthetic process |
| F | 0009073 | biological_process | aromatic amino acid family biosynthetic process |
| F | 0009423 | biological_process | chorismate biosynthetic process |
| F | 0016829 | molecular_function | lyase activity |
| F | 0019631 | biological_process | quinate catabolic process |
| G | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| G | 0008652 | biological_process | amino acid biosynthetic process |
| G | 0009073 | biological_process | aromatic amino acid family biosynthetic process |
| G | 0009423 | biological_process | chorismate biosynthetic process |
| G | 0016829 | molecular_function | lyase activity |
| G | 0019631 | biological_process | quinate catabolic process |
| H | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| H | 0008652 | biological_process | amino acid biosynthetic process |
| H | 0009073 | biological_process | aromatic amino acid family biosynthetic process |
| H | 0009423 | biological_process | chorismate biosynthetic process |
| H | 0016829 | molecular_function | lyase activity |
| H | 0019631 | biological_process | quinate catabolic process |
| I | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| I | 0008652 | biological_process | amino acid biosynthetic process |
| I | 0009073 | biological_process | aromatic amino acid family biosynthetic process |
| I | 0009423 | biological_process | chorismate biosynthetic process |
| I | 0016829 | molecular_function | lyase activity |
| I | 0019631 | biological_process | quinate catabolic process |
| J | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| J | 0008652 | biological_process | amino acid biosynthetic process |
| J | 0009073 | biological_process | aromatic amino acid family biosynthetic process |
| J | 0009423 | biological_process | chorismate biosynthetic process |
| J | 0016829 | molecular_function | lyase activity |
| J | 0019631 | biological_process | quinate catabolic process |
| K | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| K | 0008652 | biological_process | amino acid biosynthetic process |
| K | 0009073 | biological_process | aromatic amino acid family biosynthetic process |
| K | 0009423 | biological_process | chorismate biosynthetic process |
| K | 0016829 | molecular_function | lyase activity |
| K | 0019631 | biological_process | quinate catabolic process |
| L | 0003855 | molecular_function | 3-dehydroquinate dehydratase activity |
| L | 0008652 | biological_process | amino acid biosynthetic process |
| L | 0009073 | biological_process | aromatic amino acid family biosynthetic process |
| L | 0009423 | biological_process | chorismate biosynthetic process |
| L | 0016829 | molecular_function | lyase activity |
| L | 0019631 | biological_process | quinate catabolic process |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE PO4 B 1352 |
| Chain | Residue |
| A | HIS58 |
| B | HOH2141 |
| C | HIS458 |
| C | GLU459 |
| C | GLY460 |
| A | GLU59 |
| A | GLY60 |
| A | HOH2075 |
| B | HIS258 |
| B | GLU259 |
| B | GLY260 |
| B | HOH2139 |
| B | HOH2140 |
| site_id | AC2 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE PO4 F 2152 |
| Chain | Residue |
| D | GLY660 |
| D | HOH2081 |
| E | HIS858 |
| E | GLY860 |
| E | HOH2104 |
| F | HIS1058 |
| F | GLU1059 |
| F | GLY1060 |
| F | HOH2131 |
| site_id | AC3 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE PO4 G 2352 |
| Chain | Residue |
| G | HIS1258 |
| G | GLY1260 |
| G | HOH2130 |
| H | HIS1458 |
| H | GLY1460 |
| H | HOH2066 |
| I | HIS1658 |
| I | GLY1660 |
| site_id | AC4 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE PO4 J 2952 |
| Chain | Residue |
| J | HIS1858 |
| J | GLY1860 |
| J | HOH2067 |
| J | HOH2107 |
| K | HIS2058 |
| K | GLU2059 |
| K | GLY2060 |
| K | HOH7064 |
| L | HIS2258 |
| L | GLY2260 |
| site_id | AC5 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE RP4 A 1151 |
| Chain | Residue |
| A | LEU19 |
| A | ARG23 |
| A | TYR28 |
| A | ASN79 |
| A | ALA81 |
| A | ALA82 |
| A | HIS85 |
| A | HIS106 |
| A | ILE107 |
| A | SER108 |
| A | ARG117 |
| A | HOH2009 |
| A | HOH2014 |
| B | ASP292 |
| B | HOH2099 |
| site_id | AC6 |
| Number of Residues | 17 |
| Details | BINDING SITE FOR RESIDUE RP4 B 1351 |
| Chain | Residue |
| B | ASN216 |
| B | LEU220 |
| B | GLY221 |
| B | ARG223 |
| B | TYR228 |
| B | ASN279 |
| B | ALA281 |
| B | ALA282 |
| B | HIS285 |
| B | HIS306 |
| B | ILE307 |
| B | SER308 |
| B | ILE310 |
| B | ARG317 |
| B | HOH2036 |
| B | HOH2046 |
| C | ASP492 |
| site_id | AC7 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE TRS B 1353 |
| Chain | Residue |
| A | GLU59 |
| A | THR86 |
| A | SER87 |
| B | GLU259 |
| B | TYR283 |
| B | THR286 |
| C | GLU459 |
| C | THR486 |
| C | SER487 |
| site_id | AC8 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE RP4 C 1551 |
| Chain | Residue |
| A | ASP92 |
| C | ASN416 |
| C | ARG423 |
| C | TYR428 |
| C | ASN479 |
| C | ALA481 |
| C | ALA482 |
| C | HIS485 |
| C | HIS506 |
| C | ILE507 |
| C | SER508 |
| C | ARG517 |
| C | HOH2035 |
| site_id | AC9 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE RP4 D 1751 |
| Chain | Residue |
| D | ALA681 |
| D | ALA682 |
| D | HIS685 |
| D | HIS706 |
| D | ILE707 |
| D | SER708 |
| D | ARG717 |
| E | ASP892 |
| D | ASN616 |
| D | LEU619 |
| D | ARG623 |
| D | TYR628 |
| D | ASN679 |
| site_id | BC1 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE TRS D 1752 |
| Chain | Residue |
| D | GLU659 |
| D | THR686 |
| D | SER687 |
| D | HOH2082 |
| E | GLU859 |
| E | THR886 |
| E | SER887 |
| F | GLU1059 |
| F | TYR1083 |
| F | THR1086 |
| F | SER1087 |
| site_id | BC2 |
| Number of Residues | 17 |
| Details | BINDING SITE FOR RESIDUE RP4 E 1951 |
| Chain | Residue |
| E | ASN816 |
| E | LEU819 |
| E | LEU820 |
| E | ARG823 |
| E | TYR828 |
| E | ASN879 |
| E | ALA881 |
| E | ALA882 |
| E | HIS885 |
| E | HIS906 |
| E | ILE907 |
| E | SER908 |
| E | ILE910 |
| E | ARG917 |
| E | HOH2064 |
| F | ASP1092 |
| F | HOH2087 |
| site_id | BC3 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE RP4 F 2151 |
| Chain | Residue |
| D | ASP692 |
| F | ASN1016 |
| F | LEU1017 |
| F | LEU1019 |
| F | LEU1020 |
| F | TYR1028 |
| F | ASN1079 |
| F | ALA1081 |
| F | ALA1082 |
| F | HIS1085 |
| F | HIS1106 |
| F | ILE1107 |
| F | SER1108 |
| F | ARG1117 |
| site_id | BC4 |
| Number of Residues | 18 |
| Details | BINDING SITE FOR RESIDUE RP4 G 2351 |
| Chain | Residue |
| G | ASN1216 |
| G | LEU1219 |
| G | LEU1220 |
| G | ARG1223 |
| G | TYR1228 |
| G | ASN1279 |
| G | ALA1281 |
| G | ALA1282 |
| G | HIS1285 |
| G | HIS1306 |
| G | ILE1307 |
| G | SER1308 |
| G | ILE1310 |
| G | ARG1317 |
| G | HOH2024 |
| G | HOH2027 |
| H | ASP1492 |
| H | THR1496 |
| site_id | BC5 |
| Number of Residues | 17 |
| Details | BINDING SITE FOR RESIDUE RP4 H 2551 |
| Chain | Residue |
| H | ASN1416 |
| H | LEU1417 |
| H | LEU1419 |
| H | LEU1420 |
| H | ARG1423 |
| H | TYR1428 |
| H | ASN1479 |
| H | ALA1481 |
| H | ALA1482 |
| H | HIS1485 |
| H | HIS1506 |
| H | ILE1507 |
| H | SER1508 |
| H | ARG1517 |
| H | HOH2031 |
| I | ASP1692 |
| I | HOH2091 |
| site_id | BC6 |
| Number of Residues | 16 |
| Details | BINDING SITE FOR RESIDUE RP4 I 2751 |
| Chain | Residue |
| G | ASP1292 |
| G | HOH2085 |
| I | ASN1616 |
| I | LEU1617 |
| I | LEU1619 |
| I | LEU1620 |
| I | ARG1623 |
| I | TYR1628 |
| I | ASN1679 |
| I | ALA1681 |
| I | ALA1682 |
| I | HIS1685 |
| I | HIS1706 |
| I | ILE1707 |
| I | SER1708 |
| I | ARG1717 |
| site_id | BC7 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE TRS I 2752 |
| Chain | Residue |
| G | GLU1259 |
| G | THR1286 |
| G | SER1287 |
| H | GLU1459 |
| H | THR1486 |
| H | SER1487 |
| I | GLU1659 |
| I | THR1686 |
| I | SER1687 |
| I | HOH2075 |
| site_id | BC8 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE RP4 J 2951 |
| Chain | Residue |
| J | ASN1816 |
| J | LEU1817 |
| J | LEU1819 |
| J | LEU1820 |
| J | ARG1823 |
| J | TYR1828 |
| J | ASN1879 |
| J | ALA1881 |
| J | ALA1882 |
| J | HIS1885 |
| J | HIS1906 |
| J | ILE1907 |
| J | SER1908 |
| J | ARG1917 |
| K | ASP2092 |
| site_id | BC9 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE TRS J 2953 |
| Chain | Residue |
| J | GLU1859 |
| J | THR1886 |
| J | SER1887 |
| K | GLU2059 |
| K | THR2086 |
| L | GLU2259 |
| L | THR2286 |
| L | SER2287 |
| site_id | CC1 |
| Number of Residues | 16 |
| Details | BINDING SITE FOR RESIDUE RP4 K 3151 |
| Chain | Residue |
| K | ASN2016 |
| K | LEU2019 |
| K | LEU2020 |
| K | ARG2023 |
| K | TYR2028 |
| K | ASN2079 |
| K | ALA2081 |
| K | ALA2082 |
| K | HIS2085 |
| K | HIS2106 |
| K | ILE2107 |
| K | SER2108 |
| K | ILE2110 |
| K | ARG2117 |
| K | HOH7018 |
| L | ASP2292 |
| site_id | CC2 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE RP4 L 3351 |
| Chain | Residue |
| J | ASP1892 |
| L | ASN2216 |
| L | LEU2217 |
| L | LEU2219 |
| L | ARG2223 |
| L | TYR2228 |
| L | ASN2279 |
| L | ALA2281 |
| L | ALA2282 |
| L | HIS2285 |
| L | HIS2306 |
| L | ILE2307 |
| L | SER2308 |
| L | ILE2310 |
| L | ARG2317 |
| site_id | CC3 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE GOL A 1152 |
| Chain | Residue |
| A | HIS111 |
| A | HIS118 |
| A | HOH2097 |
| A | HOH2118 |
| D | HIS718 |
| D | HIS719 |
| D | SER720 |
| D | HOH2120 |
| site_id | CC4 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GOL B 1354 |
| Chain | Residue |
| B | HIS311 |
| B | HIS318 |
| G | HIS1319 |
| G | SER1320 |
| G | HOH2132 |
| G | GOL2353 |
| site_id | CC5 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE GOL D 1753 |
| Chain | Residue |
| A | HIS118 |
| A | HIS119 |
| A | SER120 |
| D | HIS711 |
| D | HIS718 |
| D | HOH2109 |
| D | HOH2139 |
| D | HOH2140 |
| site_id | CC6 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GOL E 1952 |
| Chain | Residue |
| E | HIS911 |
| E | HIS918 |
| L | HOH2107 |
| L | HOH2114 |
| L | HIS2319 |
| L | SER2320 |
| site_id | CC7 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE GOL F 2153 |
| Chain | Residue |
| F | HIS1111 |
| F | HIS1118 |
| F | HOH2133 |
| H | HIS1519 |
| H | SER1520 |
| site_id | CC8 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE GOL G 2353 |
| Chain | Residue |
| B | HIS318 |
| B | HIS319 |
| B | SER320 |
| B | GOL1354 |
| B | HOH2116 |
| G | HIS1311 |
| G | HIS1318 |
| G | HOH2132 |
| G | HOH2133 |
| site_id | CC9 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GOL H 2552 |
| Chain | Residue |
| F | HIS1118 |
| F | HIS1119 |
| F | SER1120 |
| F | HOH2103 |
| H | HIS1511 |
| H | HIS1518 |
| site_id | DC1 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE GOL J 2954 |
| Chain | Residue |
| C | HIS511 |
| C | HIS518 |
| J | HIS1918 |
| J | HIS1919 |
| J | SER1920 |
| J | HOH2085 |
| J | HOH2108 |
| J | HOH2109 |
| J | HOH2110 |
| J | GOL2955 |
| site_id | DC2 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE GOL J 2955 |
| Chain | Residue |
| C | HIS518 |
| C | HIS519 |
| C | SER520 |
| C | HOH2111 |
| J | HIS1911 |
| J | HIS1918 |
| J | HOH2111 |
| J | GOL2954 |
| site_id | DC3 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE GOL K 3152 |
| Chain | Residue |
| I | HIS1719 |
| I | SER1720 |
| I | GLN1724 |
| I | HOH2114 |
| K | HIS2111 |
| K | HIS2118 |
| K | HOH7081 |
| K | HOH7115 |
| site_id | DC4 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE GOL K 3153 |
| Chain | Residue |
| I | HIS1711 |
| I | HIS1718 |
| K | HIS2118 |
| K | HIS2119 |
| K | SER2120 |
| K | HOH7097 |
| K | HOH7116 |
| K | HOH7117 |
| site_id | DC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GOL L 3352 |
| Chain | Residue |
| E | HIS919 |
| E | SER920 |
| E | SER923 |
| L | HOH2132 |
| L | HIS2311 |
| L | HIS2318 |
Functional Information from PROSITE/UniProt
| site_id | PS01029 |
| Number of Residues | 18 |
| Details | DEHYDROQUINASE_II Dehydroquinase class II signature. LNGPNLnlLGqRQpeiYG |
| Chain | Residue | Details |
| A | LEU12-GLY29 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 12 |
| Details | Active site: {"description":"Proton acceptor"} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 12 |
| Details | Active site: {"description":"Proton donor"} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 60 |
| Details | Binding site: {} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 12 |
| Details | Site: {"description":"Transition state stabilizer"} |
| Chain | Residue | Details |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 6 |
| Details | Annotated By Reference To The Literature 1uqr |
| Chain | Residue | Details |
| A | ARG113 | |
| A | TYR28 | |
| A | GLU104 | |
| A | HIS106 | |
| A | ASN16 | |
| A | ARG23 |
| site_id | CSA10 |
| Number of Residues | 6 |
| Details | Annotated By Reference To The Literature 1uqr |
| Chain | Residue | Details |
| J | TYR1828 | |
| J | ASN1816 | |
| J | GLU1904 | |
| J | ARG1913 | |
| J | ARG1823 | |
| J | HIS1906 |
| site_id | CSA11 |
| Number of Residues | 6 |
| Details | Annotated By Reference To The Literature 1uqr |
| Chain | Residue | Details |
| K | ASN2016 | |
| K | TYR2028 | |
| K | ARG2113 | |
| K | ARG2023 | |
| K | GLU2104 | |
| K | HIS2106 |
| site_id | CSA12 |
| Number of Residues | 6 |
| Details | Annotated By Reference To The Literature 1uqr |
| Chain | Residue | Details |
| L | ARG2313 | |
| L | ASN2216 | |
| L | ARG2223 | |
| L | GLU2304 | |
| L | TYR2228 | |
| L | HIS2306 |
| site_id | CSA2 |
| Number of Residues | 6 |
| Details | Annotated By Reference To The Literature 1uqr |
| Chain | Residue | Details |
| B | GLU304 | |
| B | ARG313 | |
| B | TYR228 | |
| B | ASN216 | |
| B | HIS306 | |
| B | ARG223 |
| site_id | CSA3 |
| Number of Residues | 6 |
| Details | Annotated By Reference To The Literature 1uqr |
| Chain | Residue | Details |
| C | TYR428 | |
| C | GLU504 | |
| C | ARG423 | |
| C | ARG513 | |
| C | HIS506 | |
| C | ASN416 |
| site_id | CSA4 |
| Number of Residues | 6 |
| Details | Annotated By Reference To The Literature 1uqr |
| Chain | Residue | Details |
| D | ARG713 | |
| D | GLU704 | |
| D | TYR628 | |
| D | ASN616 | |
| D | HIS706 | |
| D | ARG623 |
| site_id | CSA5 |
| Number of Residues | 6 |
| Details | Annotated By Reference To The Literature 1uqr |
| Chain | Residue | Details |
| E | GLU904 | |
| E | ARG823 | |
| E | ASN816 | |
| E | TYR828 | |
| E | ARG913 | |
| E | HIS906 |
| site_id | CSA6 |
| Number of Residues | 6 |
| Details | Annotated By Reference To The Literature 1uqr |
| Chain | Residue | Details |
| F | ARG1023 | |
| F | HIS1106 | |
| F | TYR1028 | |
| F | ASN1016 | |
| F | GLU1104 | |
| F | ARG1113 |
| site_id | CSA7 |
| Number of Residues | 6 |
| Details | Annotated By Reference To The Literature 1uqr |
| Chain | Residue | Details |
| G | ARG1223 | |
| G | ARG1313 | |
| G | GLU1304 | |
| G | TYR1228 | |
| G | ASN1216 | |
| G | HIS1306 |
| site_id | CSA8 |
| Number of Residues | 6 |
| Details | Annotated By Reference To The Literature 1uqr |
| Chain | Residue | Details |
| H | GLU1504 | |
| H | ARG1513 | |
| H | TYR1428 | |
| H | ASN1416 | |
| H | ARG1423 | |
| H | HIS1506 |
| site_id | CSA9 |
| Number of Residues | 6 |
| Details | Annotated By Reference To The Literature 1uqr |
| Chain | Residue | Details |
| I | HIS1706 | |
| I | ARG1713 | |
| I | TYR1628 | |
| I | ASN1616 | |
| I | GLU1704 | |
| I | ARG1623 |
| site_id | MCSA1 |
| Number of Residues | 9 |
| Details | M-CSA 55 |
| Chain | Residue | Details |
| A | PRO15 | activator, hydrogen bond acceptor, steric role |
| A | ASN16 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| A | ARG23 | activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction |
| A | TYR28 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| A | ASN79 | hydrogen bond acceptor, steric role |
| A | ALA82 | activator, hydrogen bond donor, steric role |
| A | GLU104 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| A | HIS106 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay |
| A | ARG113 | activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction |
| site_id | MCSA10 |
| Number of Residues | 9 |
| Details | M-CSA 55 |
| Chain | Residue | Details |
| J | PRO1815 | activator, hydrogen bond acceptor, steric role |
| J | ASN1816 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| J | ARG1823 | activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction |
| J | TYR1828 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| J | ASN1879 | hydrogen bond acceptor, steric role |
| J | ALA1882 | activator, hydrogen bond donor, steric role |
| J | GLU1904 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| J | HIS1906 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay |
| J | ARG1913 | activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction |
| site_id | MCSA11 |
| Number of Residues | 9 |
| Details | M-CSA 55 |
| Chain | Residue | Details |
| K | PRO2015 | activator, hydrogen bond acceptor, steric role |
| K | ASN2016 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| K | ARG2023 | activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction |
| K | TYR2028 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| K | ASN2079 | hydrogen bond acceptor, steric role |
| K | ALA2082 | activator, hydrogen bond donor, steric role |
| K | GLU2104 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| K | HIS2106 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay |
| K | ARG2113 | activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction |
| site_id | MCSA12 |
| Number of Residues | 9 |
| Details | M-CSA 55 |
| Chain | Residue | Details |
| L | PRO2215 | activator, hydrogen bond acceptor, steric role |
| L | ASN2216 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| L | ARG2223 | activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction |
| L | TYR2228 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| L | ASN2279 | hydrogen bond acceptor, steric role |
| L | ALA2282 | activator, hydrogen bond donor, steric role |
| L | GLU2304 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| L | HIS2306 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay |
| L | ARG2313 | activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction |
| site_id | MCSA2 |
| Number of Residues | 9 |
| Details | M-CSA 55 |
| Chain | Residue | Details |
| B | PRO215 | activator, hydrogen bond acceptor, steric role |
| B | ASN216 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| B | ARG223 | activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction |
| B | TYR228 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| B | ASN279 | hydrogen bond acceptor, steric role |
| B | ALA282 | activator, hydrogen bond donor, steric role |
| B | GLU304 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| B | HIS306 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay |
| B | ARG313 | activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction |
| site_id | MCSA3 |
| Number of Residues | 9 |
| Details | M-CSA 55 |
| Chain | Residue | Details |
| C | PRO415 | activator, hydrogen bond acceptor, steric role |
| C | ASN416 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| C | ARG423 | activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction |
| C | TYR428 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| C | ASN479 | hydrogen bond acceptor, steric role |
| C | ALA482 | activator, hydrogen bond donor, steric role |
| C | GLU504 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| C | HIS506 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay |
| C | ARG513 | activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction |
| site_id | MCSA4 |
| Number of Residues | 9 |
| Details | M-CSA 55 |
| Chain | Residue | Details |
| D | PRO615 | activator, hydrogen bond acceptor, steric role |
| D | ASN616 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| D | ARG623 | activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction |
| D | TYR628 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| D | ASN679 | hydrogen bond acceptor, steric role |
| D | ALA682 | activator, hydrogen bond donor, steric role |
| D | GLU704 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| D | HIS706 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay |
| D | ARG713 | activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction |
| site_id | MCSA5 |
| Number of Residues | 9 |
| Details | M-CSA 55 |
| Chain | Residue | Details |
| E | PRO815 | activator, hydrogen bond acceptor, steric role |
| E | ASN816 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| E | ARG823 | activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction |
| E | TYR828 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| E | ASN879 | hydrogen bond acceptor, steric role |
| E | ALA882 | activator, hydrogen bond donor, steric role |
| E | GLU904 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| E | HIS906 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay |
| E | ARG913 | activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction |
| site_id | MCSA6 |
| Number of Residues | 9 |
| Details | M-CSA 55 |
| Chain | Residue | Details |
| F | PRO1015 | activator, hydrogen bond acceptor, steric role |
| F | ASN1016 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| F | ARG1023 | activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction |
| F | TYR1028 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| F | ASN1079 | hydrogen bond acceptor, steric role |
| F | ALA1082 | activator, hydrogen bond donor, steric role |
| F | GLU1104 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| F | HIS1106 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay |
| F | ARG1113 | activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction |
| site_id | MCSA7 |
| Number of Residues | 9 |
| Details | M-CSA 55 |
| Chain | Residue | Details |
| G | PRO1215 | activator, hydrogen bond acceptor, steric role |
| G | ASN1216 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| G | ARG1223 | activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction |
| G | TYR1228 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| G | ASN1279 | hydrogen bond acceptor, steric role |
| G | ALA1282 | activator, hydrogen bond donor, steric role |
| G | GLU1304 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| G | HIS1306 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay |
| G | ARG1313 | activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction |
| site_id | MCSA8 |
| Number of Residues | 9 |
| Details | M-CSA 55 |
| Chain | Residue | Details |
| H | PRO1415 | activator, hydrogen bond acceptor, steric role |
| H | ASN1416 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| H | ARG1423 | activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction |
| H | TYR1428 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| H | ASN1479 | hydrogen bond acceptor, steric role |
| H | ALA1482 | activator, hydrogen bond donor, steric role |
| H | GLU1504 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| H | HIS1506 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay |
| H | ARG1513 | activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction |
| site_id | MCSA9 |
| Number of Residues | 9 |
| Details | M-CSA 55 |
| Chain | Residue | Details |
| I | PRO1615 | activator, hydrogen bond acceptor, steric role |
| I | ASN1616 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| I | ARG1623 | activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction |
| I | TYR1628 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| I | ASN1679 | hydrogen bond acceptor, steric role |
| I | ALA1682 | activator, hydrogen bond donor, steric role |
| I | GLU1704 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| I | HIS1706 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay |
| I | ARG1713 | activator, attractive charge-charge interaction, electrostatic stabiliser, polar interaction |
