Structure of PDB 3nsn Chain A Binding Site BS01 |
| >3nsn Chain A (length=572) Species: 93504 (Ostrinia furnacalis)
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EDVVWRWSCDNGKCVKLKNDPRSSEPALSLEACKMFCNEYGLLWPRPTGE
ADLGNFLSKINLNSIEVKILKKGATDDLMEAAAKRFKEQVSLAIPRGSTP
KLTGKAVDVYLVNENPNEKAFSLEMDESYGLRVSPSGADRVNATITANSF
FGMRHGLETLSQLFVFDDIRDHLLMVRDVNISDKPVYPYRGILLDTARNY
YSIESIKRTIEAMAAVKLNTFHWHITDSQSFPFVTTKRPNLYKFGALSPQ
KVYTKAAIREVVRFGLERGVRVLPEFDAPAHVGEGWQDTDLTVCFKAEPW
KSYCVEPPCGQLNPTKDELYQYLEDIYSDMAEVFDTTDIFHMGGDEVSEA
CWNSSDSIQNFMMQNRWDLDKESFLKLWNYFQQKAQDKAYKAFGKKLPLI
LWTSTLTNYKHIDDYLNKDDYIIQVWTTGVDPQIKGLLEKGYRLIMSNYD
ALYFDCGYGAWVGAGNNWCSPYIGWQKVYDNSPAVIALEHRDQVLGGEAA
LWSEQSDTSTLDGRLWPRAAALAERLWAEPATSWQDAEYRMLHIRERLVR
MGIQAESLQPEWCYQNEGYCYS |
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| Ligand ID | TMX |
| InChI | InChI=1S/C9H20NO5/c1-10(2,3)6-8(13)7(12)5(4-11)15-9(6)14/h5-9,11-14H,4H2,1-3H3/q+1/t5-,6-,7-,8-,9-/m1/s1 |
| InChIKey | SYZAECJPHGGBMC-JGKVKWKGSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.0 | C[N+](C)(C)C1C(C(C(OC1O)CO)O)O | | OpenEye OEToolkits 1.7.0 | C[N+](C)(C)[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O | | ACDLabs 12.01 | OC1OC(C(O)C(O)C1[N+](C)(C)C)CO | | CACTVS 3.370 | C[N+](C)(C)[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O | | CACTVS 3.370 | C[N+](C)(C)[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O |
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| Formula | C9 H20 N O5 |
| Name | 2-deoxy-2-(trimethylammonio)-beta-D-glucopyranose;
2-deoxy-2-(trimethylammonio)-beta-D-glucose;
2-deoxy-2-(trimethylammonio)-D-glucose;
2-deoxy-2-(trimethylammonio)-glucose |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000035495801
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| PDB chain | 3nsn Chain B Residue 4
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| Catalytic site (original residue number in PDB) |
D367 E368 |
| Catalytic site (residue number reindexed from 1) |
D345 E346 |
| Enzyme Commision number |
3.2.1.52: beta-N-acetylhexosaminidase. |
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