Structure of PDB 7c7c Chain A Binding Site BS01

Receptor Information
>7c7c Chain A (length=429) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLHSIISSTESVQGSTSKHEFQAETKKLLDIVARSLYSEKEVFIRELISN
ASDALEKLRHKLVSDGQALPEMEIHLQTNAEKGTITIQDTGIGMTQEELV
SNLFGVGFYSAFMVADRVEVYSRSAAPGSLGYQWLSDGSGVFEIAEASGV
RTGTKIIIHLKSDCKEFSSEARVRDVVTKYSNFVSFPLYLNGRRMNTLQA
IWMMDPKDVREWQHEEFYRYVAQAHDKPRYTLHYKTDAPLNIRSIFYVPD
MKPSVALYSRKVLIQTKATDILPKWLRFIRGVVDSEDIPLQESALIRKLR
DVLQQRLIKFFIDQSKKDAEKYAKFFEDYGLFMREGIVTATEQEVKEDIA
KLLRYESSALPSGQLTSLSEYASRMRNIYYLCAPNRHLAEHSPYYEAMTE
VLFCFEQFDELTLLHLREFDKKKLISVET
Ligand information
Ligand IDFK0
InChIInChI=1S/C12H8BrClFN5O/c13-6-2-1-5(7(15)3-6)4-20-10-8(17-12(20)21)9(14)18-11(16)19-10/h1-3H,4H2,(H,17,21)(H2,16,18,19)
InChIKeyCCUHAWKQXDIYIR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1nc(Cl)c2nc(O)n(Cc3ccc(Br)cc3F)c2n1
OpenEye OEToolkits 2.0.7c1cc(c(cc1Br)F)Cn2c3c(c(nc(n3)N)Cl)nc2O
FormulaC12 H8 Br Cl F N5 O
Name2-azanyl-9-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-6-chloranyl-purin-8-ol
ChEMBLCHEMBL4866705
DrugBank
ZINC
PDB chain7c7c Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7c7c Design and Synthesis of TRAP1 Selective Inhibitors: H-Bonding with Asn171 Residue in TRAP1 Increases Paralog Selectivity.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		A123 M163 F201 F205 W231
Binding residue
(residue number reindexed from 1)		A54 M94 F104 F108 W134
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7c7c, PDBe:7c7c, PDBj:7c7c
PDBsum7c7c
PubMed34267888
UniProtQ12931|TRAP1_HUMAN Heat shock protein 75 kDa, mitochondrial (Gene Name=TRAP1)

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