Structure of PDB 7prw Chain A Binding Site BS06

Receptor Information
>7prw Chain A (length=326) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPPPKLCLVCSDEASGCHYGVLTCGSCKVFFKRAVEGQHNYLCAGRNDCI
IDKIRRKNCPACRYRKCLQAGMNLPQLTPTLVSLLEVIEPEVLYAGYDSS
VPDSTWRIMTTLNMLGGRQMIAAVKWAKAIPGFRNLHLDDQMTLLQYSWM
SLMAFALGWRSYRQSSANLLCFAPDLIINEQRMTLPDMYDQCKHMLYVSS
ELHRLQVSYEEYLCMKTLLLLSSVPKDGLKSQELFDEIRMTYIKELGKAI
VKREGNSSQNWQRFYQLTKLLDSMHEVVENLLNYCFQTFLDKTMSIEFPE
MLAEIITNQIPKYSNGNIKKLLFHQK
Ligand information
Ligand ID82H
InChIInChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23+,29-/m0/s1
InChIKeyZZWJKLGCDHYVMB-BWGXUDETSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(c1ccc2c(c1)OCCO2)Oc3ccc4c(c3)cnn4c5cccc(c5)C(=O)NC6CCOC6)NC(=O)C(C)(F)F
OpenEye OEToolkits 2.0.7C[C@@H]([C@@H](c1ccc2c(c1)OCCO2)Oc3ccc4c(c3)cnn4c5cccc(c5)C(=O)N[C@@H]6CCOC6)NC(=O)C(C)(F)F
CACTVS 3.385C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)c3cccc(c3)C(=O)N[C@@H]4CCOC4)c5ccc6OCCOc6c5
CACTVS 3.385C[CH](NC(=O)C(C)(F)F)[CH](Oc1ccc2n(ncc2c1)c3cccc(c3)C(=O)N[CH]4CCOC4)c5ccc6OCCOc6c5
FormulaC32 H32 F2 N4 O6
NameVelsecorat;
3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide;
3-[5-[(1R,2S)-2-[2,2-bis(fluoranyl)propanoylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide
ChEMBLCHEMBL3666807
DrugBank
ZINCZINC000068152777
PDB chain7prw Chain A Residue 804 [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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PDB7prw Quaternary glucocorticoid receptor structure highlights allosteric interdomain communication.
Resolution2.502 Å
Binding residue
(original residue number in PDB)		P541 M560 L563 N564 L566 G567 Q570 A574 M604 A607 L608 R611 F623 Q642 C643 K667 C736 T739
Binding residue
(residue number reindexed from 1)		P90 M109 L112 N113 L115 G116 Q119 A123 M153 A156 L157 R160 F172 Q191 C192 K216 C285 T288
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003700 DNA-binding transcription factor activity
GO:0008270 zinc ion binding
GO:0043565 sequence-specific DNA binding
Biological Process
GO:0006355 regulation of DNA-templated transcription

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7prw, PDBe:7prw, PDBj:7prw
PDBsum7prw
PubMed36747092
UniProtP04150|GCR_HUMAN Glucocorticoid receptor (Gene Name=NR3C1)

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