Structure of PDB 2ddq Chain L Binding Site BS01

Receptor Information
>2ddq Chain L (length=218) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVLMTQTPLSLPVSLGDQASISCRSSQSIVHSNGNTYLEWYLQKPGQSPK
LLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYYCFQGSHVP
LTFGAGTKLELKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDIN
VKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCE
ATHKTSTSPIVKSFNRNE
Ligand information
Ligand IDHRB
InChIInChI=1S/C17H27N3O5/c1-3-4-5-6-15-14(8-16(22)25-15)20-9-12(18-10-20)7-13(17(23)24)19-11(2)21/h9-10,13-16,22H,3-8H2,1-2H3,(H,19,21)(H,23,24)/t13-,14-,15+,16+/m0/s1
InChIKeyINPAKWNFLOQYEI-CAOSSQGBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCC1C(CC(O1)O)n2cc(nc2)CC(C(=O)O)NC(=O)C
CACTVS 3.341CCCCC[C@H]1O[C@@H](O)C[C@@H]1n2cnc(C[C@H](NC(C)=O)C(O)=O)c2
OpenEye OEToolkits 1.5.0CCCCC[C@@H]1[C@H](C[C@@H](O1)O)n2cc(nc2)C[C@@H](C(=O)O)NC(=O)C
CACTVS 3.341CCCCC[CH]1O[CH](O)C[CH]1n2cnc(C[CH](NC(C)=O)C(O)=O)c2
ACDLabs 10.04O=C(O)C(NC(=O)C)Cc1ncn(c1)C2C(OC(O)C2)CCCCC
FormulaC17 H27 N3 O5
NameN-ACETYL-1-[(2R,3S,5R)-5-HYDROXY-2-PENTYLTETRAHYDROFURAN-3-YL]-L-HISTIDINE
ChEMBL
DrugBank
ZINCZINC000016051929
PDB chain2ddq Chain L Residue 502 [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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PDB2ddq Bispecific abs against modified protein and DNA with oxidized lipids
Resolution2.35 Å
Binding residue
(original residue number in PDB)		H31 Y37 E39 G96
Binding residue
(residue number reindexed from 1)		H31 Y37 E39 G96
Annotation score1
External links