Structure of PDB 5ggz Chain C Binding Site BS01

Receptor Information
>5ggz Chain C (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGVDISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVEK
Ligand information
Ligand ID6TN
InChIInChI=1S/C19H23N3O4/c1-4-26-19-20-9-12-10-22(6-5-15(12)21-19)18(25)14-7-13(11(2)3)16(23)8-17(14)24/h7-9,11,23-24H,4-6,10H2,1-3H3
InChIKeyBNTRGXQGSZZFCB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1ncc2CN(CCc2n1)C(=O)c3cc(C(C)C)c(O)cc3O
OpenEye OEToolkits 2.0.5CCOc1ncc2c(n1)CCN(C2)C(=O)c3cc(c(cc3O)O)C(C)C
FormulaC19 H23 N3 O4
Name[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-(2-ethoxy-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-6-yl)methanone
ChEMBLCHEMBL4763114
DrugBank
ZINCZINC000584904904
PDB chain5ggz Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ggz Novel Tetrahydropyrido[4,3-d]pyrimidines as Potent Inhibitors of Chaperone Heat Shock Protein 90
Resolution2.015 Å
Binding residue
(original residue number in PDB)		N51 A55 K58 D93 G97 M98 L107 F138 T184
Binding residue
(residue number reindexed from 1)		N36 A40 K43 D78 G82 M83 L92 F123 T169
Annotation score1
Binding affinityMOAD: ic50=0.056uM
Enzymatic activity
Enzyme Commision number 3.6.4.10: non-chaperonin molecular chaperone ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0051082 unfolded protein binding
GO:0140662 ATP-dependent protein folding chaperone
Biological Process
GO:0006457 protein folding

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Molecular Function
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Biological Process
External links
PDB RCSB:5ggz, PDBe:5ggz, PDBj:5ggz
PDBsum5ggz
PubMed27933959
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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