Structure of PDB 4c7f Chain A Binding Site BS01 |
| >4c7f Chain A (length=494) Species: 1902 (Streptomyces coelicolor)
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AEPTPLDRVIPAPASVEPGGAPYRITRGTHIRVDDSREARRVGDYLADLL
RPATGYRLPVTSHGHGGIRLRLAEGPYGDEGYRLDSGREGVTITARKAAG
LFHGVQTLRQLLPAAVEKDSAQPGPWLVAGGTIEDTPRYAWRSAMLDVSR
HFFSVDEVKRYIDRVALYKYNKLHLHISDDQGWRLAIDSWPRLATYGGST
EVGGGPGGHYTKADYEEIVRYAASRHLEVVPEIDMPGHTNAALASYAELN
CDGVAPPLYTGTKVGFSTLCVDKDVTYDFVDDVLGELAALTPGRYLHIGG
DEAHSTPQADFVAFMKRVQPIVAKYGKTVVGWHQLAGAEPVEGALVQYWG
LDRTSDAEKAQVAAAARNGTGLILSPADRTYLDMKYTKDTPLGLSWAGYV
EVRRSYDWDPAAYLPGAPAEAVRGVEAPLWTETLSDPDQLDFMAFPRLPG
VAELGWSPASTHDWDTYKVRLAGQAPHWEAMGIDYYRSPQVPWT |
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| Ligand ID | GC2 |
| InChI | InChI=1S/C10H18N2O4/c1-5(13)11-6-4-12-3-2-7(14)8(12)10(16)9(6)15/h6-10,14-16H,2-4H2,1H3,(H,11,13)/t6-,7-,8+,9+,10+/m0/s1 |
| InChIKey | IHKWXDCSAKJQKM-SRQGCSHVSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.352 | CC(=O)N[CH]1CN2CC[CH](O)[CH]2[CH](O)[CH]1O | | CACTVS 3.352 | CC(=O)N[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O | | OpenEye OEToolkits 1.6.1 | CC(=O)NC1CN2CCC(C2C(C1O)O)O | | OpenEye OEToolkits 1.6.1 | CC(=O)N[C@H]1C[N@@]2CC[C@@H]([C@@H]2[C@H]([C@@H]1O)O)O | | ACDLabs 10.04 | O=C(NC2C(O)C(O)C1N(CCC1O)C2)C |
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| Formula | C10 H18 N2 O4 |
| Name | 6-ACETAMIDO-6-DEOXY-CASTANOSPERMINE;
N-[(1S,6S,7R,8R,8AR)-1,7,8-TRIHYDROXYOCTAHYDROINDOLIZIN-6-YL]ACETAMIDE |
| ChEMBL | CHEMBL1232979 |
| DrugBank | |
| ZINC | ZINC000013547934
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| PDB chain | 4c7f Chain A Residue 1511
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| Catalytic site (original residue number in PDB) |
D301 E302 |
| Catalytic site (residue number reindexed from 1) |
D301 E302 |
| Enzyme Commision number |
3.2.1.52: beta-N-acetylhexosaminidase. |
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