Structure of PDB 6dw2 Chain B Binding Site BS01

Receptor Information
>6dw2 Chain B (length=227) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVQLVQSGAEVKKPGASVKVSCEASGYTLTSYDINWVRQATGQGPEWMGW
MNANSGNTGYAQKFQGRVTLTGDTSISTAYMELSSLRSEDTAVYYCARSS
ILVRGALGRYFDLWGRGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALG
CLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSL
GTQTYICNVNHKPSNTKVDKKVEPKSC
Ligand information
Ligand IDHD4
InChIInChI=1S/C13H26NO13P/c1-5(17)14-9-12(21)11(20)8(3-16)27-13(9)26-7(2-15)10(19)6(18)4-25-28(22,23)24/h6-13,15-16,18-21H,2-4H2,1H3,(H,14,17)(H2,22,23,24)/t6-,7+,8+,9+,10-,11+,12+,13+/m0/s1
InChIKeyUTDJSTSCOBYMHN-SKCKNYEVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H](CO)[C@H]([C@H](COP(=O)(O)O)O)O)CO)O)O
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH](CO)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6CC(=O)NC1C(C(C(OC1OC(CO)C(C(COP(=O)(O)O)O)O)CO)O)O
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)CO[P](O)(O)=O
ACDLabs 12.01C1(OC(CO)C(O)C(COP(O)(O)=O)O)C(NC(C)=O)C(C(C(O1)CO)O)O
FormulaC13 H26 N O13 P
Name4-O-[2-acetamido-2-deoxy-beta-D-glucopyranosyl]-1-O-phosphono-D-ribitol;
4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1-O-phosphono-D-ribitol;
4-O-[2-acetamido-2-deoxy-beta-D-glucosyl]-1-O-phosphono-D-ribitol;
4-O-[2-acetamido-2-deoxy-D-glucosyl]-1-O-phosphono-D-ribitol;
4-O-[2-acetamido-2-deoxy-glucosyl]-1-O-phosphono-D-ribitol
ChEMBL
DrugBank
ZINC
PDB chain6dw2 Chain B Residue 304 [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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PDB6dw2 Structural investigation of human S. aureus-targeting antibodies that bind wall teichoic acid.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D33 W50 N52 S55 N57 L102 R104 R109
Binding residue
(residue number reindexed from 1)		D33 W50 N52 S55 N57 L102 R104 R109
Annotation score1
External links