Structure of PDB 7nqu Chain B Binding Site BS02

Receptor Information
>7nqu Chain B (length=379) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVAIGIDLGTTYSCVGICRNGVVDIIANDQGNRTTPSYVAFTDTERLIGD
AAKNQASRNPENTVFDAKRLIGRKFSETTVQSDMKHWPFTVKGGSDGKPM
IEVSYQGEKKTFHPEEISSMVLKKMKEVAETYLGKPVKNAVITVPAYFND
SQRQATKDAGAIAGLNVLRIINEPTAAAIAYGLDKKGKGEQNILIFDLGG
GTFDVSLLTLEDGIFEVKATSGDTHLGGEDFDNKLVNFCVQDFKKKNDVS
KNSKSLRRLRTQCEKAKRVLSSSAQATIEVDSLFDGIDYNVNITRAKFEE
LCMDQFRNTLIPVEKVLKDAKMDKSQVHEIVLVGGSTRIPKIQQLIKDFF
NGKEPCKAINPDEAVAYGAAVQAAILSGD
Ligand information
Ligand IDHR5
InChIInChI=1S/C11H17N3O/c1-8-10(7-13-14(8)2)11(15)12-6-9-4-3-5-9/h7,9H,3-6H2,1-2H3,(H,12,15)
InChIKeyWFWUJGIABNGBBR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(cnn1C)C(=O)NCC2CCC2
CACTVS 3.385Cn1ncc(C(=O)NCC2CCC2)c1C
FormulaC11 H17 N3 O
Name~{N}-(cyclobutylmethyl)-1,5-dimethyl-pyrazole-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000026143362
PDB chain7nqu Chain B Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7nqu Structures of P. falciparum Hsp70-x nucleotide binding domain with small molecule ligands
Resolution2.13 Å
Binding residue
(original residue number in PDB)		C50 G53 Y402 V406 D414
Binding residue
(residue number reindexed from 1)		C18 G21 Y367 V371 D379
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0140662 ATP-dependent protein folding chaperone

View graph for
Molecular Function
External links
PDB RCSB:7nqu, PDBe:7nqu, PDBj:7nqu
PDBsum7nqu
PubMed
UniProtK7NTP5

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