Structure of PDB 5g4r Chain D Binding Site BS01

Receptor Information

>5g4r Chain D (length=109) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMK
QNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAVL
RQARRQAEK

Ligand information

Ligand ID

LF1

InChI

InChI=1S/C22H27N5O3/c1-14-13-23-9-10-27(14)17-12-19-18(25(2)22(29)26(19)3)11-16(17)24-21(28)15-7-5-6-8-20(15)30-4/h5-8,11-12,14,23H,9-10,13H2,1-4H3,(H,24,28)/t14-/m1/s1

InChIKey

FQWDVNSBYDXPIO-CQSZACIVSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1CNCCN1c2cc3c(cc2NC(=O)c4ccccc4OC)N(C(=O)N3C)C
CACTVS 3.385	COc1ccccc1C(=O)Nc2cc3N(C)C(=O)N(C)c3cc2N4CCNC[C@H]4C
CACTVS 3.385	COc1ccccc1C(=O)Nc2cc3N(C)C(=O)N(C)c3cc2N4CCNC[CH]4C
OpenEye OEToolkits 1.7.6	C[C@@H]1CNCCN1c2cc3c(cc2NC(=O)c4ccccc4OC)N(C(=O)N3C)C

Formula

C22 H27 N5 O3

Name

N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxidanylidene-benzimidazol-5-yl]-2-methoxy-benzamide

PDB chain

5g4r Chain D Residue 1739 [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	5g4r Gsk6853, a Chemical Probe for Inhibition of the Brpf1 Bromodomain.
Resolution	1.96 Å
Binding residue (original residue number in PDB)	N651 I652 E655 V657 P658 E661 Y707 F714
Binding residue (residue number reindexed from 1)	N22 I23 E26 V28 P29 E32 Y78 F85
Annotation score	1
Binding affinity	MOAD: ic50=7.943nM BindingDB: IC50=20nM,Kd=0.316228nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5g4r, PDBe:5g4r, PDBj:5g4r
PDBsum	5g4r
PubMed	27326325
UniProt	P55201\|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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