Structure of PDB 7tvb Chain A Binding Site BS01

Receptor Information
>7tvb Chain A (length=558) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSQKHLQINQTFEELRLVTQDTENELKKLQQTQEYFIIQYQESLRIQAQF
AQLAQLSPQERLSRETALQQKQVSLEAWLQREAQTLQQYRVELAEKHQKT
LQLLRKQQTIILDDELIQWKRRQQLAGNGGPPEGSLDVLQSWCEKLAEII
WQNRQQIRRAEHLCQQLPIPGPVEEMLAEVNATITDIISALVTSTFIIEK
QPPQVLKTQTKFAATVRLLVGGKLNVHMNPPQVKATIISEQQAKSLLKNE
NTRNECSGEILNNCCVMEYHQATGTLSAHFRNMSLKRIKRASVTEEKFTV
LFESQFSVGSNELVFQVKTLSLPVVVIVHGSQDHNATATVLWDNAFAEPG
RVPFAVPDKVLWPQLCEALNMKFKAEVQSNRGLTKENLVFLAQKLFNNSS
SHLEDYSGLSVSWSQFNRENLPGWNYTFWQWFDGVMEVLKKHHKPHWNDG
AILGFVNKQQAHDLLINKPDGTFLLRFSDSEIGGITIAWKFDSPERNLWN
LKPFTTRDFSIRSLADRLGDLSYLIYVFPDRPKDEVFSKYYTPVLAKAVD
GYVKPQIK
Ligand information
Ligand IDKOC
InChIInChI=1S/C35H40F2N5O7PS2/c1-34(2,3)29(39-30(44)27-20-22-19-23(10-13-26(22)52-27)35(36,37)50(47,48)49)33(46)42-16-6-7-25(42)32(45)41(17-14-28(43)40(4)5)24-11-8-21(9-12-24)31-38-15-18-51-31/h8-13,15,18-20,25,29H,6-7,14,16-17H2,1-5H3,(H,39,44)(H2,47,48,49)/t25-,29+/m0/s1
InChIKeyKJJHAYNANYPNEE-ABYGYWHVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)C(C(=O)N1CCCC1C(=O)N(CCC(=O)N(C)C)c2ccc(cc2)c3nccs3)NC(=O)c4cc5cc(ccc5s4)C(F)(F)P(=O)(O)O
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)c4ccc(cc4)c5sccn5
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)c4ccc(cc4)c5sccn5
ACDLabs 12.01O=P(O)(O)C(F)(F)c1cc2cc(sc2cc1)C(=O)NC(C(=O)N1CCCC1C(=O)N(CCC(=O)N(C)C)c1ccc(cc1)c1nccs1)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)N(C)C)c2ccc(cc2)c3nccs3)NC(=O)c4cc5cc(ccc5s4)C(F)(F)P(=O)(O)O
FormulaC35 H40 F2 N5 O7 P S2
NameN-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N,N-dimethyl-N~3~-[4-(1,3-thiazol-2-yl)phenyl]-beta-alaninamide;
AK2305
ChEMBL
DrugBank
ZINC
PDB chain7tvb Chain A Residue 801 [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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PDB7tvb A selective small-molecule STAT5 PROTAC degrader capable of achieving tumor regression in vivo.
Resolution2.653 Å
Binding residue
(original residue number in PDB)		K600 R618 S620 D621 S622 T628 N642 L643 K644 P645 F646 D650 L663 Y665
Binding residue
(residue number reindexed from 1)		K458 R476 S478 D479 S480 T486 N500 L501 K502 P503 F504 D508 L521 Y523
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:7tvb, PDBe:7tvb, PDBj:7tvb
PDBsum7tvb
PubMed36732620
UniProtP42229|STA5A_HUMAN Signal transducer and activator of transcription 5A (Gene Name=STAT5A)

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