Structure of PDB 4pxq Chain A Binding Site BS05 |
| >4pxq Chain A (length=516) Species: 7955 (Danio rerio)
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GVRYEEIDCLINDDATIKGRREGSEVYMPFSWMEKYFEVYGKVVQYDGYD
RFEFSHSYSKVYAQREQYHPNGVFMSFEGYNVEVRDRVKCISGVEGVPLS
TQWGPQGYFYAIQIAQYGLSHYSKNLTERPPHVEVYDTAEERDSRSSAWT
VPKGCSLTRVYDKTRATSVREFSAPENSEGVSLPLGNTKDFIISFDLKFT
SNGSVSVILETTEKGPPFVIHYVTTTQLILLKDRDITYGIGPRTTWTTVT
RDLLTDLRKGIGLSNTKAVKATKTMPRRVVKLVVHGTGTIDNITISTTSH
MAAFYAASDWLVRNQDERGGWPIMVTRKLGEGFRALEPGWYSAMAQGQAM
STLVRAYLMTKDDRYLKAALRATGPFKLPSEQHGVKAVFMNKYDWYEEYP
TIPSSFVLNGFIYSLIGLFDLAQTAGEKLGRDAGQLYSKGMESLKVMLPL
YDTGSGTIYDLRHFILGTAPNLARWDYHTTHINQLQLLGTIDNSPIFRDS
VKRWKSYLKGGRAKHN |
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| Ligand ID | UAP |
| InChI | InChI=1S/C6H8O9S/c7-2-1-3(5(8)9)14-6(10)4(2)15-16(11,12)13/h1-2,4,6-7,10H,(H,8,9)(H,11,12,13)/t2-,4+,6+/m0/s1 |
| InChIKey | VJIMUKBSNUBECH-YKKSOZKNSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | C1=C(OC(C(C1O)OS(=O)(=O)O)O)C(=O)O | | CACTVS 3.370 | O[CH]1OC(=C[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O | | CACTVS 3.370 | O[C@@H]1OC(=C[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O | | ACDLabs 12.01 | O=C(O)C=1OC(O)C(OS(=O)(=O)O)C(O)C=1 | | OpenEye OEToolkits 1.7.6 | C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)C(=O)O |
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| Formula | C6 H8 O9 S |
| Name | 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid;
4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enuronic acid;
4-deoxy-2-O-sulfo-L-threo-hex-4-enuronic acid;
4-deoxy-2-O-sulfo-threo-hex-4-enuronic acid |
| ChEMBL | |
| DrugBank | DB03981 |
| ZINC | ZINC000005834516
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| PDB chain | 4pxq Chain C Residue 6
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| Enzyme Commision number |
5.1.3.17: heparosan-N-sulfate-glucuronate 5-epimerase. |
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