Structure of PDB 2qkx Chain A Binding Site BS01 |
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| Ligand ID | GN1 |
| InChI | InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1 |
| InChIKey | FZLJPEPAYPUMMR-FMDGEEDCSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P](O)(O)=O | | ACDLabs 10.04 | O=P(OC1OC(C(O)C(O)C1NC(=O)C)CO)(O)O | | CACTVS 3.341 | CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(O)=O | | OpenEye OEToolkits 1.5.0 | CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O | | OpenEye OEToolkits 1.5.0 | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)O |
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| Formula | C8 H16 N O9 P |
| Name | 2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucopyranose;
2-(ACETYLAMINO)-2-DEOXY-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE;
N-ACETYL-D-GLUCOSAMINE-1-PHOSPHATE;
N-acetyl-1-O-phosphono-alpha-D-glucosamine;
2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucose;
2-acetamido-2-deoxy-1-O-phosphono-D-glucose;
2-acetamido-2-deoxy-1-O-phosphono-glucose |
| ChEMBL | CHEMBL1233078 |
| DrugBank | |
| ZINC | ZINC000004096361
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| PDB chain | 2qkx Chain A Residue 401
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| Catalytic site (original residue number in PDB) |
R19 |
| Catalytic site (residue number reindexed from 1) |
R18 |
| Enzyme Commision number |
2.3.1.157: glucosamine-1-phosphate N-acetyltransferase.
2.7.7.23: UDP-N-acetylglucosamine diphosphorylase. |
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