Structure of PDB 5a69 Chain A Binding Site BS01 |
| >5a69 Chain A (length=585) Species: 170187 (Streptococcus pneumoniae TIGR4)
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RFTGLSLKQTQAIEVLKHISLPVEVAVTQSDQASISIEGEEGHYQLTYRK
PHQLYRALSLLVTVLADKVEIEEQAAYEDLAYMVDCSRNAVLNVASAKQM
IEILALMGYSTFELYMEDTYQIEGQPYFGYFRGAYSAEELQEIEAYAQQF
DVTFVPCIQTLAHLSAFVKWGVKEVQELRDVEDILLIGEEKVYDLIDGMF
ATLSKLKTRKVNIGMDEAHLVGLGRYLILNRLLMCQHLERVLDIADKYGF
HCQMWSDMFDRVTLVYWDYYQDSEEKYNRNFRNHHKIDLAFAGGAWKWIG
FTPHNHFSRLVAIEANKACRANQIKEVIVTGWGDNGGETAQFSILPSLQI
WAELSYRNDLDGLSAHFKTNTGLTVEDFMQIDLANLLPDLPGNLSGINPN
RYVFYQDILCPILDQHMTPEQDKPHFAQAAETLANIKEKAGNYAYLFETQ
AQLNAILSSKVDVGRRIRQAYQADDKESLQQIARQELPELRSQIEDFHAL
FSHQWLKENKVFGLDTVDIRMGGLLQRIKRAESRIEVYLAGQLDRIDELE
VEILPFTDFYADKDFAATTANQWHTIATASTIYTT |
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| Ligand ID | OGN |
| InChI | InChI=1S/C15H19N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-13,19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/b18-14-/t10-,11-,12+,13-/m1/s1 |
| InChIKey | PBLNJFVQMUMOJY-UYZOWNTJSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.2 | CC(=O)NC1C(C(C(OC1=NOC(=O)Nc2ccccc2)CO)O)O | | OpenEye OEToolkits 1.7.2 | CC(=O)N[C@@H]\1[C@H]([C@H]([C@H](O/C1=N\OC(=O)Nc2ccccc2)CO)O)O | | CACTVS 3.370 | CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NOC(=O)Nc2ccccc2 | | ACDLabs 12.01 | O=C(O\N=C1/OC(CO)C(O)C(O)C1NC(=O)C)Nc2ccccc2 | | CACTVS 3.370 | CC(=O)N[C@@H]\1[C@@H](O)[C@@H](O)[C@@H](CO)OC\1=N\OC(=O)Nc2ccccc2 |
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| Formula | C15 H19 N3 O7 |
| Name | [(Z)-[(3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-ylidene]amino] N-phenylcarbamate;
Gal-PUGNAc |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000044154749
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| PDB chain | 5a69 Chain A Residue 1627
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