Structure of PDB 7moz Chain C Binding Site BS04

Receptor Information
>7moz Chain C (length=368) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPH
KATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLF
EFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIV
LAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPG
TGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAV
VLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRN
VARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPE
YMEKIKQRLFENLRMLPH
Ligand information
Ligand IDZL4
InChIInChI=1S/C37H53N5O4/c1-2-37(45,46)16-9-7-8-12-31-33-38-26-32(39-33)28-13-14-29-27(24-28)15-21-42(35(29)44)20-11-6-4-3-5-10-19-41-22-17-36(18-23-41)25-30(36)34(43)40-31/h13-15,21,24,26,30-31,45-46H,2-12,16-20,22-23,25H2,1H3,(H2,38,39,40,43,44)/p+1/t30-,31+/m1/s1
InChIKeyRPBUYCMDTDPYHG-JSOSNVBQSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(CCCCC[C@H]1c2[nH]c(cn2)-c3ccc4c(c3)cc[n+](c4O)CCCCCCCCN5CCC6(CC5)C[C@@H]6C(=O)N1)(O)O
ACDLabs 12.01CCC(O)(O)CCCCCC1NC(=O)C2CC32CCN(CCCCCCCC[n+]2ccc4cc(ccc4c2O)c2cnc1[NH]2)CC3
CACTVS 3.385CCC(O)(O)CCCCC[CH]1NC(=O)[CH]2CC23CCN(CCCCCCCC[n+]4ccc5cc(ccc5c4O)c6[nH]c1nc6)CC3
OpenEye OEToolkits 2.0.7CCC(CCCCCC1c2[nH]c(cn2)-c3ccc4c(c3)cc[n+](c4O)CCCCCCCCN5CCC6(CC5)CC6C(=O)N1)(O)O
CACTVS 3.385CCC(O)(O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCCCC[n+]4ccc5cc(ccc5c4O)c6[nH]c1nc6)CC3
FormulaC37 H54 N5 O4
Name(1R,3S,6S,18R,27R)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentaazahexacyclo[25.2.2.1~7,10~.1~11,15~.1~14,18~.0~1,3~]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione (non-preferred name)
ChEMBL
DrugBank
ZINC
PDB chain7moz Chain C Residue 410 [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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PDB7moz Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Resolution1.543 Å
Binding residue
(original residue number in PDB)		G28 P30 E99 D100 H141 H142 G150 F151 H179 F206 G302 Y304
Binding residue
(residue number reindexed from 1)		G20 P22 E91 D92 H133 H134 G142 F143 H171 F198 G294 Y296
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.1.-
3.5.1.98: histone deacetylase.
Gene Ontology
Molecular Function
GO:0004407 histone deacetylase activity

View graph for
Molecular Function
External links
PDB RCSB:7moz, PDBe:7moz, PDBj:7moz
PDBsum7moz
PubMed34091041
UniProtQ92769|HDAC2_HUMAN Histone deacetylase 2 (Gene Name=HDAC2)

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