Structure of PDB 8g1q Chain H Binding Site BS01

Receptor Information
>8g1q Chain H (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPNLTKKMKKIVDAVIKYKDSSSGRQLSEVFIQLPSRKELPEYYELIRKP
VDFKKIKERIRNHKYRSLNDLEKDVMLLCQNAQTFNLEGSLIYEDSIVLQ
SVFTSVRQKIEKEDD
Ligand information
Ligand IDYHB
InChIInChI=1S/C43H50N10O5S/c1-25(27-10-12-28(13-11-27)37-26(2)46-24-59-37)47-41(57)34-21-30(54)23-53(34)42(58)38(43(3,4)5)48-40(56)29-14-15-45-36(20-29)52-18-16-51(17-19-52)33-22-32(49-50-39(33)44)31-8-6-7-9-35(31)55/h6-15,20,22,24-25,30,34,38,54-55H,16-19,21,23H2,1-5H3,(H2,44,50)(H,47,57)(H,48,56)/t25-,30+,34-,38+/m0/s1
InChIKeyUTVJRQFHWBOCCR-IKYVMSNGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)c4ccnc(c4)N5CCN(CC5)c6cc(nnc6N)c7ccccc7O)O
CACTVS 3.385C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH](NC(=O)c2ccnc(c2)N3CCN(CC3)c4cc(nnc4N)c5ccccc5O)C(C)(C)C)c6ccc(cc6)c7scnc7C
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)c4ccnc(c4)N5CCN(CC5)c6cc(nnc6N)c7ccccc7O)O
ACDLabs 12.01Cc1ncsc1c1ccc(cc1)C(C)NC(=O)C1CC(O)CN1C(=O)C(NC(=O)c1ccnc(c1)N1CCN(CC1)c1cc(nnc1N)c1ccccc1O)C(C)(C)C
CACTVS 3.385C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)c2ccnc(c2)N3CCN(CC3)c4cc(nnc4N)c5ccccc5O)C(C)(C)C)c6ccc(cc6)c7scnc7C
FormulaC43 H50 N10 O5 S
NameN-(2-{4-[(6M)-3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}pyridine-4-carbonyl)-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide
ChEMBL
DrugBank
ZINC
PDB chain8g1q Chain C Residue 301 [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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PDB8g1q Affinity and cooperativity modulate ternary complex formation to drive targeted protein degradation.
Resolution3.73 Å
Binding residue
(original residue number in PDB)		V1484 L1488 P1489 Y1497 A1536 F1539 N1540 I1546
Binding residue
(residue number reindexed from 1)		V30 L34 P35 Y43 A82 F85 N86 I92
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.4.-
Gene Ontology
Biological Process
GO:0006338 chromatin remodeling
Cellular Component
GO:0016586 RSC-type complex

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8g1q, PDBe:8g1q, PDBj:8g1q
PDBsum8g1q
PubMed37443112
UniProtP51532|SMCA4_HUMAN Transcription activator BRG1 (Gene Name=SMARCA4)

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