Structure of PDB 4l90 Chain A Binding Site BS01

Receptor Information
>4l90 Chain A (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTD
PSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTK
AFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSA
GGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGY
PITLFVEK
Ligand information
Ligand IDRL3
InChIInChI=1S/C18H18BrN5O3/c1-22-4-6-23(7-5-22)18(27)13-8-12(14(25)9-15(13)26)17-21-20-16-3-2-11(19)10-24(16)17/h2-3,8-10,25-26H,4-7H2,1H3
InChIKeyMORDYVAZUXQMHB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N1CCN(C)CC1)c4cc(c3nnc2ccc(Br)cn23)c(O)cc4O
CACTVS 3.385CN1CCN(CC1)C(=O)c2cc(c(O)cc2O)c3nnc4ccc(Br)cn34
OpenEye OEToolkits 1.7.6CN1CCN(CC1)C(=O)c2cc(c(cc2O)O)c3nnc4n3cc(cc4)Br
FormulaC18 H18 Br N5 O3
Name[5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](4-methylpiperazin-1-yl)methanone
ChEMBLCHEMBL3260475
DrugBank
ZINCZINC000098209368
PDB chain4l90 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4l90 Crystal structure of Human Hsp90 with RL3
Resolution2.001 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 G97 M98 L107 F138 V150 W162 T184
Binding residue
(residue number reindexed from 1)		N35 A39 D77 G81 M82 L91 F122 V134 W146 T168
Annotation score1
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:4l90, PDBe:4l90, PDBj:4l90
PDBsum4l90
PubMed
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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