Structure of PDB 6dwi Chain J Binding Site BS01

Receptor Information
>6dwi Chain J (length=214) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQLQHSGGGLEQPGGSLRISCAASGFTFNTNDMSWVRQAPGKGLQWVSTI
IGIDDTTHYADSVRGRFTVSRDTSKNMVYLQMNSLRVEDTALYYCVKNSG
IYSFWGQGTLVTVSSASTKGPSVFPLAPKSTSGGTAALGCLVKDYFPEPV
TVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNH
KPSNTKVDKKVEPK
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 chain6dwi Chain J Residue 301 [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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PDB6dwi Structural investigation of human S. aureus-targeting antibodies that bind wall teichoic acid.
Resolution2.39 Å
Binding residue
(original residue number in PDB)		N32 D33 K98 N99 S100 G101 I102
Binding residue
(residue number reindexed from 1)		N31 D32 K97 N98 S99 G100 I101
Annotation score1
External links