Structure of PDB 7mox Chain B Binding Site BS04

Receptor Information
>7mox Chain B (length=366) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHK
ATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFE
FCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVL
AILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGT
GDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVV
LQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNV
ARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPEY
MEKIKQRLFENLRMLP
Ligand information
Ligand IDZLS
InChIInChI=1S/C32H46N4O3/c1-3-32(38,39)12-6-4-5-7-27(35-30(37)26-19-31(26)13-15-36(2)16-14-31)29-33-20-28(34-29)23-10-11-24-21-8-9-22(17-21)25(24)18-23/h10-11,18,20-22,26-27,38-39H,3-9,12-17,19H2,1-2H3,(H,33,34)(H,35,37)/t21-,22+,26-,27+/m1/s1
InChIKeyOYAZOARGEULSKR-IMIIGWPFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(O)(O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c3[nH]cc(n3)c4ccc5[C@@H]6CC[C@@H](C6)c5c4
ACDLabs 12.01CN1CCC2(CC2C(=O)NC(CCCCCC(O)(O)CC)c2nc(c[NH]2)c2ccc3C4CCC(C4)c3c2)CC1
OpenEye OEToolkits 2.0.7CCC(CCCCC[C@@H](c1[nH]cc(n1)c2ccc3c(c2)[C@H]4CC[C@@H]3C4)NC(=O)[C@H]5CC56CCN(CC6)C)(O)O
CACTVS 3.385CCC(O)(O)CCCCC[CH](NC(=O)[CH]1CC12CCN(C)CC2)c3[nH]cc(n3)c4ccc5[CH]6CC[CH](C6)c5c4
OpenEye OEToolkits 2.0.7CCC(CCCCCC(c1[nH]cc(n1)c2ccc3c(c2)C4CCC3C4)NC(=O)C5CC56CCN(CC6)C)(O)O
FormulaC32 H46 N4 O3
Name(1S)-N-[(1S)-7,7-dihydroxy-1-{4-[(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-6-yl]-1H-imidazol-2-yl}nonyl]-6-methyl-6-azaspiro[2.5]octane-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7mox Chain B Residue 408 [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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PDB7mox Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		P30 E99 D100 H141 H142 G150 F151 H179 F206 G302 Y304
Binding residue
(residue number reindexed from 1)		P21 E90 D91 H132 H133 G141 F142 H170 F197 G293 Y295
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:7mox, PDBe:7mox, PDBj:7mox
PDBsum7mox
PubMed34091041
UniProtQ92769|HDAC2_HUMAN Histone deacetylase 2 (Gene Name=HDAC2)

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