Structure of PDB 1gai Chain A Binding Site BS05 |
| >1gai Chain A (length=472) Species: 105351 (Aspergillus awamori)
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ATLDSWLSNEATVARTAILNNIGADGAWVSGADSGIVVASPSTDNPDYFY
TWTRDSGLVIKTLVDLFRNGDTDLLSTIEHYISSQAIIQGVSNPSGDLSS
GGLGEPKFNVDETAYTGSWGRPQRDGPALRATAMIGFGQWLLDNGYTSAA
TEIVWPLVRNDLSYVAQYWNQTGYDLWEEVNGSSFFTIAVQHRALVEGSA
FATAVGSSCSWCDSQAPQILCYLQSFWTGSYILANFDSSRSGKDTNTLLG
SIHTFDPEAGCDDSTFQPCSPRALANHKEVVDSFRSIYTLNDGLSDSEAV
AVGRYPEDSYYNGNPWFLCTLAAAEQLYDALYQWDKQGSLEITDVSLDFF
KALYSGAATGTYSSSSSTYSSIVSAVKTFADGFVSIVETHAASNGSLSEQ
FDKSDGDELSARDLTWSYAALLTANNRRNSVVPPSWGETSASSVPGTCAA
TSASGTYSSVTVTSWPSIVATG |
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| Ligand ID | RY7 |
| InChI | InChI=1S/C13H25NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h4-21H,2-3H2,1H3/t4-,5-,6+,7-,8-,9+,10+,11+,12-,13+/m1/s1 |
| InChIKey | PFUNPXBPUXETIR-KJEWDVBSSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O | | OpenEye OEToolkits 2.0.7 | CC1C(C(C(C(O1)O)O)O)NC2CC(C(C(C2O)O)O)CO | | OpenEye OEToolkits 2.0.7 | C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)N[C@H]2C[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO | | CACTVS 3.385 | C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N[CH]2C[CH](CO)[CH](O)[CH](O)[CH]2O | | ACDLabs 12.01 | C1(CC(C(C(C1O)O)O)CO)NC2C(C(C(O)OC2C)O)O |
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| Formula | C13 H25 N O8 |
| Name | 4,6-dideoxy-4-{[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-glucopyranose |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 1gai Chain D Residue 3
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