Structure of PDB 2jkb Chain A Binding Site BS01 |
| >2jkb Chain A (length=661) Species: 170187 (Streptococcus pneumoniae TIGR4)
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LSISPIFQGGSYQLNNKSIDISSLLLDKLSGESQTVVMKFKADKPNSLQA
LFGLSNSKAGFKNNYFSIFMRDSGEIGVEIRDAQKGINYLFSRPASLWGK
HKGQAVENTLVFVSDSKDKTYTMYVNGIEVFSETVDTFLPISNINGIDKA
TLGAVNREGKEHYLAKGSIDEISLFNKAISDQEVSTIPLSNPFQLIFQSG
DSTQANYFRIPTLYTLSSGRVLSSIDARYGGTHDSKSKINIATSYSDDNG
KTWSEPIFAMKFNDYEEQLVYWPRDNKLKNSQISGSASFIDSSIVEDKKS
GKTILLADVMPAGIGNNNANKADSGFKEINGHYYLKLKKNGDNDFRYTVR
ENGVVYNETTNKPTNYTINDKYEVLEGGKSLTVEQYSVDFDSGSLRERHN
GKQVPMNVFYKDSLFKVTPTNYIAMTTSQNRGESWEQFKLLPPFLGEKHN
GTYLCPGQGLALKSSNRLIFATYTSGELTYLISDDSGQTWKKSSASIPFK
NATAEAQMVELRDGVIRTFFRTTTGKIAYMTSRDSGETWSKVSYIDGIQQ
TSYGTQVSAIKYSQLIDGKEAVILSTPNSRSGRKGGQLVVGLVNKEDDSI
DWKYHYDIDLPSYGYAYSAITELPNHHIGVLFEKYDSWSRNELHLSNVVQ
YIDLEINDLTK |
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| Ligand ID | SKD |
| InChI | InChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/t5-,6+,7+,8+,9+,11+/m0/s1 |
| InChIKey | NCMJSVDTRDLWJE-YRMXFSIDSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | O=C(NC1C(O)CC2(OC1C(O2)C(O)CO)C(=O)O)C | | CACTVS 3.341 | CC(=O)N[C@@H]1[C@@H](O)C[C@]2(O[C@H]([C@H](O)CO)[C@@H]1O2)C(O)=O | | CACTVS 3.341 | CC(=O)N[CH]1[CH](O)C[C]2(O[CH]([CH](O)CO)[CH]1O2)C(O)=O | | OpenEye OEToolkits 1.5.0 | CC(=O)N[C@@H]1[C@H](C[C@@]2(O[C@H]1[C@H](O2)[C@@H](CO)O)C(=O)O)O | | OpenEye OEToolkits 1.5.0 | CC(=O)NC1C(CC2(OC1C(O2)C(CO)O)C(=O)O)O |
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| Formula | C11 H17 N O8 |
| Name | 2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL)-3-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-5-CARBOXYLIC ACID;
2,7-ANHYDRO-NEU5AC |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 2jkb Chain A Residue 1698
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| Catalytic site (original residue number in PDB) |
D270 E541 Y653 |
| Catalytic site (residue number reindexed from 1) |
D234 E505 Y617 |
| Enzyme Commision number |
3.2.1.18: exo-alpha-sialidase. |
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