Structure of PDB 6njs Chain A Binding Site BS01

Receptor Information
>6njs Chain A (length=523) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVTEKQQMLEQHLQDVRKRVQDLEQKMKVVENLQDDFDFNYKTLKNQSVT
RQKMQQLEQMLTALDQMRRSIVSELAGLLSAMEYVQKTLTDEELADWKRR
QQIACIGGPPNICLDRLENWITSLAESQLQTRQQIKKLEELQQKVSYKGD
PIVQHRPMLEERIVELFRNLMKSAFVVERQPCMPMHPDRPLVIKTGVQFT
TKVRLLVKFPELNYQLKIKVCIDKDRGSRKFNILGTNTKVMNMEESNNGS
LSAEFKHLTLREQRCLIVTEELHLITFETEVYHQGLKIDLETHSLPVVVI
SNICQMPNAWASILWYNMLTNNPKNVNFFTKPPIGTWDQVAEVLSWQFSS
TTKRGLSIEQLTTLAEKLLGPGVNYSGCQITWAKFCKENMAGKGFSFWVW
LDNIIDLVKKYILALWNEGYIMGFISKERERAILSTKPPGTFLLRFSESS
KEGGVTFTWVEKDISGKTQIQSVEPYTKQQLNNMSFAEIIMGYKIMDATN
ILVSPLVYLYPDIPKEEAFGKYC
Ligand information
Ligand IDKQV
InChIInChI=1S/C40H44F2N7O9P/c1-23(50)48-19-18-28-13-16-33(38(54)45-30(15-17-34(43)51)36(52)47-35(24-8-4-2-5-9-24)25-10-6-3-7-11-25)49(28)39(55)32(22-48)46-37(53)31-21-26-20-27(12-14-29(26)44-31)40(41,42)59(56,57)58/h2-12,14,20-21,28,30,32-33,35,44H,13,15-19,22H2,1H3,(H2,43,51)(H,45,54)(H,46,53)(H,47,52)(H2,56,57,58)/t28-,30+,32+,33+/m1/s1
InChIKeyHBICZHLVBCLHSV-VUCLUUCHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)c3[nH]c4ccc(cc4c3)C(F)(F)[P](O)(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c5ccccc5)c6ccccc6
ACDLabs 12.01c1(C(F)(P(=O)(O)O)F)cc2c(cc1)nc(c2)C(NC4C(=O)N3C(CCC3CCN(C4)C(=O)C)C(NC(C(=O)NC(c5ccccc5)c6ccccc6)CCC(=O)N)=O)=O
OpenEye OEToolkits 2.0.6CC(=O)N1CCC2CCC(N2C(=O)C(C1)NC(=O)c3cc4cc(ccc4[nH]3)C(F)(F)P(=O)(O)O)C(=O)NC(CCC(=O)N)C(=O)NC(c5ccccc5)c6ccccc6
OpenEye OEToolkits 2.0.6CC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)c3cc4cc(ccc4[nH]3)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NC(c5ccccc5)c6ccccc6
CACTVS 3.385CC(=O)N1CC[CH]2CC[CH](N2C(=O)[CH](C1)NC(=O)c3[nH]c4ccc(cc4c3)C(F)(F)[P](O)(O)=O)C(=O)N[CH](CCC(N)=O)C(=O)NC(c5ccccc5)c6ccccc6
FormulaC40 H44 F2 N7 O9 P
Name[(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name)
ChEMBLCHEMBL4575382
DrugBank
ZINC
PDB chain6njs Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6njs A Potent and Selective Small-Molecule Degrader of STAT3 Achieves Complete Tumor Regression In Vivo.
Resolution2.7 Å
Binding residue
(original residue number in PDB)
R609 S611 E612 S613 S636 V637 E638 P639 Y640 Q644 Y657
Binding residue
(residue number reindexed from 1)
R445 S447 E448 S449 S472 V473 E474 P475 Y476 Q480 Y493
Annotation score1
Binding affinityBindingDB: Ki=14nM
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

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Molecular Function

View graph for
Biological Process
External links
PDB RCSB:6njs, PDBe:6njs, PDBj:6njs
PDBsum6njs
PubMed31715132
UniProtP40763|STAT3_HUMAN Signal transducer and activator of transcription 3 (Gene Name=STAT3)

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