Structure of PDB 2vqo Chain B Binding Site BS02

Receptor Information

>2vqo Chain B (length=358) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RFTTGLVYDTLMLKHAGRIQSIWSRLQETGLRGKCEAIRGRKATLEELQT
VHSEAHTLLYGTNPLDSDTIWNEVHSAGAARLAVGCVVELVFKVATGELK
NGFAVVRPPGHHAEESTPMGFCYFNSVAVAAKLLQQRLSVSKILIVDWDV
HHGNGTQQAFYSDPSVLYMSLHRYDDGNFFPGSGAPDEVGTGPGVGFNVN
MAFTGGLDPPMGDAEYLAAFRTVVMPIASEFAPDVVLVSSGFDAVEGHPT
PLGGYNLSARCFGYLTKQLMGLAGGRIVLALEGGYDLTAICDASEACVSA
LLGNELDPLPEKVLQQRPNANAVRSMEKVMEIHSKYWRCLQRTTSTAGRS
LIEAQTCE

Ligand information

Ligand ID

TFG

InChI

InChI=1S/C19H16F3N3O3S/c20-19(21,22)18(27,28)15-7-6-14(29-15)17(26)24-8-9-25-13(10-23-16(25)11-24)12-4-2-1-3-5-12/h1-7,10,27-28H,8-9,11H2

InChIKey

OFBFUNBBOQCNFX-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=C(c1sc(cc1)C(O)(O)C(F)(F)F)N4Cc3ncc(c2ccccc2)n3CC4
CACTVS 3.341	OC(O)(c1sc(cc1)C(=O)N2CCn3c(C2)ncc3c4ccccc4)C(F)(F)F
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2cnc3n2CCN(C3)C(=O)c4ccc(s4)C(C(F)(F)F)(O)O

Formula

C19 H16 F3 N3 O3 S

Name

2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-1,1-DIOL

PDB chain

2vqo Chain B Residue 1409 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2vqo Structural and Functional Analysis of the Human Hdac4 Catalytic Domain Reveals a Regulatory Zinc-Binding Domain.
Resolution	2.15 Å
Binding residue (original residue number in PDB)	P156 H159 G167 F168 D196 H198 F227 L299 G330
Binding residue (residue number reindexed from 1)	P109 H112 G120 F121 D149 H151 F180 L252 G283
Annotation score	1
Binding affinity	MOAD: ic50=317nM

Enzymatic activity

Enzyme Commision number

3.5.1.98: histone deacetylase.

External links

PDB	RCSB:2vqo, PDBe:2vqo, PDBj:2vqo
PDBsum	2vqo
PubMed	18614528
UniProt	P56524\|HDAC4_HUMAN Histone deacetylase 4 (Gene Name=HDAC4)

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