Structure of PDB 7uc7 Chain A Binding Site BS01

Receptor Information
>7uc7 Chain A (length=557) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQKHLQINQTFEELRLVTQDTENELKKLQQTQEYFIIQYQESLRIQAQFA
QLAQLSPQERLSRETALQQKQVSLEAWLQREAQTLQQYRVELAEKHQKTL
QLLRKQQTIILDDELIQWKRRQQLAGNGGPPEGSLDVLQSWCEKLAEIIW
QNRQQIRRAEHLCQQLPIPGPVEEMLAEVNATITDIISALVTSTFIIEKQ
PPQVLKTQTKFAATVRLLVGGKLNVHMNPPQVKATIISEQQAKSLLKNEN
TRNECSGEILNNCCVMEYHQATGTLSAHFRNMSLKRIKRASVTEEKFTVL
FESQFSVGSNELVFQVKTLSLPVVVIVHGSQDHNATATVLWDNAFAEPGR
VPFAVPDKVLWPQLCEALNMKFKAEVQSNRGLTKENLVFLAQKLFNNSSS
HLEDYSGLSVSWSQFNRENLPGWNYTFWQWFDGVMEVLKKHHKPHWNDGA
ILGFVNKQQAHDLLINKPDGTFLLRFSDSEIGGITIAWKFDSPERNLWNL
KPFTTRDFSIRSLADRLGDLSYLIYVFPDRPKDEVFSKYYTPVLAKAVDG
YVKPQIK
Ligand information
Ligand IDMQX
InChIInChI=1S/C34H39F2N4O8PS/c1-33(2,3)29(37-30(42)27-19-21-17-22(8-11-26(21)50-27)34(35,36)49(45,46)47)32(44)40-14-6-7-24(40)31(43)39(15-12-28(41)38(4)5)23-9-10-25-20(18-23)13-16-48-25/h8-11,13,16-19,24,29H,6-7,12,14-15H2,1-5H3,(H,37,42)(H2,45,46,47)/t24-,29+/m0/s1
InChIKeyUTADYHXHDMKUES-PWUYWRBVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CN(C)C(=O)CCN(c1cc2ccoc2cc1)C(=O)C1CCCN1C(=O)C(NC(=O)c1cc2cc(ccc2s1)C(F)(F)P(=O)(O)O)C(C)(C)C
CACTVS 3.385CN(C)C(=O)CCN(C(=O)[CH]1CCCN1C(=O)[CH](NC(=O)c2sc3ccc(cc3c2)C(F)(F)[P](O)(O)=O)C(C)(C)C)c4ccc5occc5c4
OpenEye OEToolkits 2.0.7CC(C)(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)N(C)C)c2ccc3c(c2)cco3)NC(=O)c4cc5cc(ccc5s4)C(F)(F)P(=O)(O)O
OpenEye OEToolkits 2.0.7CC(C)(C)C(C(=O)N1CCCC1C(=O)N(CCC(=O)N(C)C)c2ccc3c(c2)cco3)NC(=O)c4cc5cc(ccc5s4)C(F)(F)P(=O)(O)O
CACTVS 3.385CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c2sc3ccc(cc3c2)C(F)(F)[P](O)(O)=O)C(C)(C)C)c4ccc5occc5c4
FormulaC34 H39 F2 N4 O8 P S
NameN-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1-benzofuran-5-yl)-N,N-dimethyl-beta-alaninamide
ChEMBL
DrugBank
ZINC
PDB chain7uc7 Chain A Residue 802 [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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PDB7uc7 Discovery of a Potent and Selective STAT5 PROTAC Degrader with Strong Antitumor Activity In Vivo in Acute Myeloid Leukemia.
Resolution3.102 Å
Binding residue
(original residue number in PDB)		R618 S620 D621 S622 T628 N642 L643 K644 P645 F646
Binding residue
(residue number reindexed from 1)		R475 S477 D478 S479 T485 N499 L500 K501 P502 F503
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0007165 signal transduction

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7uc7, PDBe:7uc7, PDBj:7uc7
PDBsum7uc7
PubMed36735833
UniProtP42229|STA5A_HUMAN Signal transducer and activator of transcription 5A (Gene Name=STAT5A)

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