Structure of PDB 6s2i Chain A Binding Site BS01

Receptor Information
>6s2i Chain A (length=125) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVQLQQSGAELAKPGASMKMSCRASGYSFTSYWIHWLKQRPDQGLEWIGY
IDPATAYTESNQKFKDKAILTADRSSNTAFMYLNSLTSEDSAVYYCARES
PRLRRGIYYYAMDYWGQGTTVTVSS
Ligand information
Ligand IDNGC
InChIInChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11+/m0/s1
InChIKeyFDJKUWYYUZCUJX-VTERZIIISA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O
OpenEye OEToolkits 1.7.2C1[C@@H]([C@H]([C@@H](O[C@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O
OpenEye OEToolkits 1.7.2C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)NC(=O)CO)O
CACTVS 3.370OC[CH](O)[CH](O)[CH]1O[C](O)(C[CH](O)[CH]1NC(=O)CO)C(O)=O
ACDLabs 12.01O=C(O)C1(O)OC(C(NC(=O)CO)C(O)C1)C(O)C(O)CO
FormulaC11 H19 N O10
NameN-glycolyl-alpha-neuraminic acid;
N-glycolylneuraminic acid;
sialic acid;
3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid
ChEMBL
DrugBank
ZINCZINC000004096098
PDB chain6s2i Chain J Residue 3 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6s2i Key role of a structural water molecule for the specificity of 14F7-An antitumor antibody targeting the NeuGc GM3 ganglioside.
Resolution2.285 Å
Binding residue
(original residue number in PDB)		S31 Y32 W33 P97 R98 Y100D
Binding residue
(residue number reindexed from 1)		S31 Y32 W33 P101 R102 Y108
Annotation score4
External links