Structure of PDB 4yz2 Chain A Binding Site BS01 |
| >4yz2 Chain A (length=655) Species: 1313 (Streptococcus pneumoniae)
[Search protein sequence]
[Download receptor structure]
[Download structure with residue number starting from 1]
[View receptor structure]
|
TPVLEKNNVTLTGGGENVTKELKDKFTSGDFTVVIKYNQSSEKGLQALFG
ISNSKPGQQNSYVDVFLRDNGELGMEARDTSSNKNNLVSRPASVWGKYKQ
EAVTNTVAVVADSVKKTYSLYANGTKVVEKKVDNFLNIKDIKGIDYYMLG
GVKRAGKTAFGFNGTLENIKFFNSALDEETVKKMTTNAVTGHLIYTANDT
TGSNYFRIPVLYTFSNGRVFSSIDARYGGTHDFLNKINIATSYSDDNGKT
WTKPKLTLAFDDFAPVPLEWPREVGGRDLQISGGATYIDSVIVEKKNKQV
LMFADVMPAGVSFREATRKDSGYKQIDGNYYLKLRKQGDTDYNYTIRENG
TVYDDRTNRPTEFSVDKNFGIKQNGNYLTVEQYSVSFEKKTEYRNGTKVH
MNIFYKDALFKVVPTNYIAYISSNDHGESWSAPTLLPPIMGLNRNAPYLG
PGRGIIESSTGRILIPSYTGKESAFIYSDDNGASWKVKVVPLPSSWSAEA
QFVELSPGVIQAYMRTNNGKIAYLTSKDAGTTWSAPEYLKFVSNPSYGTQ
LSIINYSQLIDGKKAVILSTPNSTNGRKHGQIWIGLINDDNTIDWRYHHD
VDYSNYGYSYSTLTELPNHEIGLMFEKFDSWSRNELHMKNVVPYITFKIE
DLKKN |
|
|
| Ligand ID | DAN |
| InChI | InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1 |
| InChIKey | JINJZWSZQKHCIP-UFGQHTETSA-N |
| SMILES | | Software | SMILES |
|---|
| ACDLabs 10.04 | O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C=1 | | OpenEye OEToolkits 1.5.0 | CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)O | | OpenEye OEToolkits 1.5.0 | CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)O | | CACTVS 3.341 | CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O | | CACTVS 3.341 | CC(=O)N[CH]1[CH](O)C=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O |
|
| Formula | C11 H17 N O8 |
| Name | 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID;
Neu5Ac2en |
| ChEMBL | CHEMBL96712 |
| DrugBank | DB03991 |
| ZINC | ZINC000004096465
|
| PDB chain | 4yz2 Chain A Residue 1001
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
| Catalytic site (original residue number in PDB) |
D315 E584 Y695 |
| Catalytic site (residue number reindexed from 1) |
D232 E499 Y610 |
| Enzyme Commision number |
3.2.1.18: exo-alpha-sialidase. |
|
|
|
|
|
