Structure of PDB 5brp Chain C Binding Site BS01 |
| >5brp Chain C (length=555) Species: 279010 (Bacillus licheniformis DSM 13 = ATCC 14580)
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NPWWKKAVVYQIYPKSFKDTTGNGVGDIRGIIEKLDYIKELACDVIWLTP
IYQSPQNDNGYDISDYYSIHEEYGTMADFEELLEEAHKRGIKVIMDLVVN
HTSTEHRWFKEAASGKENLYRDFYIWKDMKPNGAPPTNWESKFGGSAWEF
HAESGQYYLHLYDVTQADLNWENEAVRKKVYEMMHFWFEKGIDGFQLDVI
NVISKDQRFPDDDEGDGRRFYTDGPRVHEFLNEMNREVFSKYDSMTVGEM
SSTTIADCIRYTNPESRELDMVFNFHHLKADYPNGEKWALADFDFLKLKK
ILSEWQTEMNKGGGWNALFWCNHDQPRIVSRYGDDGKYRKKSAKMLATAI
HMLQGTPYIYQGEELGMTNPKFDDISLYRDVESLNMYRILKEAGKPEAEI
IEILKAKSRDNSRTPVQWNGEENAGFTAGTPWIPVPDNYKEINAEEALND
PDSIFYHYKKLNELRKEFDIITTGDYQLILEDDQELYAYLRNGADEKLLV
INNFYGKETEFQLPDDIDIEGYDAKVLISNDTDLPESFKRFTVKPYQSIV
YHLAK |
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| Ligand ID | PNG |
| InChI | InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12+/m1/s1 |
| InChIKey | IFBHRQDFSNCLOZ-ZIQFBCGOSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | OC[C@H]1O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O | | ACDLabs 10.04 | [O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1O)CO)cc2 | | OpenEye OEToolkits 1.5.0 | c1cc(ccc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | | OpenEye OEToolkits 1.5.0 | c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O | | CACTVS 3.341 | OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O |
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| Formula | C12 H15 N O8 |
| Name | 4-nitrophenyl alpha-D-glucopyranoside;
4'-NITROPHENYL-ALPHA-D-GLUCOPYRANOSIDE;
4-nitrophenyl alpha-D-glucoside;
4-nitrophenyl D-glucoside;
4-nitrophenyl glucoside |
| ChEMBL | CHEMBL1235365 |
| DrugBank | |
| ZINC | ZINC000004282228
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| PDB chain | 5brp Chain C Residue 601
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