Structure of PDB 7u8u Chain A Binding Site BS01

Receptor Information
>7u8u Chain A (length=415) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLHSIISSTESVQGSTSKHEFQAETKKLLDIVAEKEVFIRELISNASDAL
EKLRHKLVSDGQALPEMEIHLQTNAEKGTITIQDTGIGMTQEELVSNGVG
FYSAFMVADRVEVYSRSAAPSLGYQWLSDGSGVFEIAEASGVRTGTKIII
HLKSDCKEFSSEARVRDVVTKYSNFVSFPLYLNGRRMNTLQAIWMMDPKD
VREWQHEEFYRYVAQAHDKPRYTLHYKTDAPLNIRSIFYVPDMKPSMSSV
ALYSRKVLIQTKATDILPKWLRFIRGVVDSEDIALIRKLRDVLQQRLIKF
FIDQSKKDAEKYAKFFEDYGLFMREGIVTATEQEVKEDIAKLLRYESSAL
PSGQLTSLSEYASRIYYLCAPNRHLAEHSPYYEAMKKKDTEVLFCFEQFD
ELTLLHLREFDKKKL
Ligand information
Ligand IDUJY
InChIInChI=1S/C45H37N2O4P/c48-43-24-22-33(44(49)46-29-34-13-10-11-14-35(34)30-46)28-42(43)45(50)47-31-36-21-23-38(27-37(36)32-47)51-25-12-26-52(39-15-4-1-5-16-39,40-17-6-2-7-18-40)41-19-8-3-9-20-41/h1-11,13-24,27-32,48,52H,12,25-26H2
InChIKeyLKRQAENWLOVTOO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(cc1C(=O)n2cc3ccc(OCCC[PH](c4ccccc4)(c5ccccc5)c6ccccc6)cc3c2)C(=O)n7cc8ccccc8c7
OpenEye OEToolkits 2.0.7c1ccc(cc1)P(CCCOc2ccc3cn(cc3c2)C(=O)c4cc(ccc4O)C(=O)n5cc6ccccc6c5)(c7ccccc7)c8ccccc8
ACDLabs 12.01c1(cc(ccc1O)C(n3cc2c(cccc2)c3)=O)C(=O)n4cc5c(c4)cc(cc5)OCCCP(c6ccccc6)(c7ccccc7)c8ccccc8
FormulaC45 H37 N2 O4 P
Name[2-hydroxy-5-(2H-isoindole-2-carbonyl)phenyl]{5-[3-(triphenyl-lambda~5~-phosphanyl)propoxy]-2H-isoindol-2-yl}methanone
ChEMBL
DrugBank
ZINC
PDB chain7u8u Chain A Residue 601 [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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PDB7u8u Elucidation of novel TRAP1-Selective inhibitors that regulate mitochondrial processes.
Resolution3.065 Å
Binding residue
(original residue number in PDB)		N119 A123 D158 G162 M163 F205 V217 W231 T251 I253 R368
Binding residue
(residue number reindexed from 1)		N45 A49 D84 G88 M89 F101 V113 W126 T146 I148 R255
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:7u8u, PDBe:7u8u, PDBj:7u8u
PDBsum7u8u
PubMed37307624
UniProtQ12931|TRAP1_HUMAN Heat shock protein 75 kDa, mitochondrial (Gene Name=TRAP1)

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