Structure of PDB 5c85 Chain A Binding Site BS01

Receptor Information

>5c85 Chain A (length=112) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFT
MKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGA
VLRQARRQAEKM

Ligand information

InChI=1S/C8H7BrN2O/c9-5-1-2-6-7(3-5)10-4-8(12)11-6/h1-3,10H,4H2,(H,11,12)

AFHCUZXZHPMRQJ-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc2c(cc1Br)NCC(=O)N2
ACDLabs 12.01	O=C2CNc1cc(Br)ccc1N2
CACTVS 3.385	Brc1ccc2NC(=O)CNc2c1

Formula

C8 H7 Br N2 O

Name

6-bromo-3,4-dihydroquinoxalin-2(1H)-one

ZINC000076887631

PDB chain

5c85 Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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PDB	5c85 Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions.
Resolution	1.7 Å
Binding residue (original residue number in PDB)	I652 V657 P658 F714
Binding residue (residue number reindexed from 1)	I25 V30 P31 F87
Annotation score	1
Binding affinity	MOAD: Kd=105uM PDBbind-CN: -logKd/Ki=3.98,Kd=105uM BindingDB: Kd=105000nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5c85, PDBe:5c85, PDBj:5c85
PDBsum	5c85
PubMed	27167503
UniProt	P55201\|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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