Structure of PDB 4xog Chain A Binding Site BS02 |
| >4xog Chain A (length=660) Species: 170187 (Streptococcus pneumoniae TIGR4)
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LSISPIFQGGSYQLNNKSIDISSLLLDKLSGESQTVVMKFKADKPNSLQA
LFGLSNSKAGFKNNYFSIFMRDSGEIGVEIRDAQKGINYLFSRPASLWGK
HKGQAVENTLVFVSDSKDKTYTMYVNGIEVFSETVDTFLPISNINGIDKA
TLGAVNREGKEHYLAKGSIDEISLFNKAISDQEVSTIPLSNPFQLIFQSG
DSTQANYFRIPTLYTLSSGRVLSSIDARYGGTHDSKSKINIATSYSDDNG
KTWSEPIFAMKFNDYEEQLVYWPRDNKLKNSQISGSASFIDSSIVEDKKS
GKTILLADVMPAGIGNNNANKADSGFKEINGHYYLKLKKNGDNDFRYTVR
ENGVVYNETTNKPTNYTINDKYEVLEGGKSLTVEQYSVDFDSGSLRERHN
GKQVPMNVFYKDSLFKVTPTNYIAMTTSQNRGESWEQFKLLPPFLGEKHN
GTYLCPGQGLALKSSNRLIFATYTSGELTYLISDDSGQTWKKSSASIPFK
NATAEAQMVELRDGVIRTFFRTTTGKIAYMTSRDSGETWSKVSYIDGIQQ
TSYGTQVSAIKYSQLIDGKEAVILSTPNSRSGRKGGQLVVGLVNKEDDSI
DWKYHYGIDLPSYGYAYSAITELPNHHIGVLFEKYDSWSRNELHLSNVVQ
YIDLEINDLT |
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| Ligand ID | OPX |
| InChI | InChI=1S/C12H23NO5S/c14-10-6-12(7-11(10)15,19(16,17)18)8-13-9-4-2-1-3-5-9/h9-11,13-15H,1-8H2,(H,16,17,18)/t10-,11+,12- |
| InChIKey | RMLVAYWMDDDXFB-ZSBIGDGJSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.370 | O[C@@H]1C[C@](CNC2CCCCC2)(C[C@@H]1O)[S](O)(=O)=O | | OpenEye OEToolkits 1.7.6 | C1CCC(CC1)NCC2(CC(C(C2)O)O)S(=O)(=O)O | | OpenEye OEToolkits 1.7.6 | C1CCC(CC1)NCC2(C[C@H]([C@H](C2)O)O)S(=O)(=O)O | | CACTVS 3.370 | O[CH]1C[C](CNC2CCCCC2)(C[CH]1O)[S](O)(=O)=O | | ACDLabs 12.01 | O=S(=O)(O)C1(CC(O)C(O)C1)CNC2CCCCC2 |
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| Formula | C12 H23 N O5 S |
| Name | (1s,3R,4S)-1-[(cyclohexylamino)methyl]-3,4-dihydroxycyclopentanesulfonic acid |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000263620979
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| PDB chain | 4xog Chain A Residue 702
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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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