Structure of PDB 5ewc Chain A Binding Site BS01

Receptor Information
>5ewc 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
Ligand ID5SJ
InChIInChI=1S/C12H14N2O3/c1-3-17-12(16)8-4-5-9-10(6-8)14-11(15)7(2)13-9/h4-7,13H,3H2,1-2H3,(H,14,15)/t7-/m1/s1
InChIKeyMLLYUWSDLZJMSV-SSDOTTSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCOC(=O)c1ccc2c(c1)NC(=O)[C@H](N2)C
OpenEye OEToolkits 2.0.4CCOC(=O)c1ccc2c(c1)NC(=O)C(N2)C
CACTVS 3.385CCOC(=O)c1ccc2N[C@H](C)C(=O)Nc2c1
CACTVS 3.385CCOC(=O)c1ccc2N[CH](C)C(=O)Nc2c1
FormulaC12 H14 N2 O3
Nameethyl (2~{R})-2-methyl-3-oxidanylidene-2,4-dihydro-1~{H}-quinoxaline-6-carboxylate
ChEMBL
DrugBank
ZINCZINC000072313746
PDB chain5ewc Chain A Residue 801 [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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PDB5ewc Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		I652 V657 P658 E661 F714
Binding residue
(residue number reindexed from 1)		I25 V30 P31 E34 F87
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5ewc, PDBe:5ewc, PDBj:5ewc
PDBsum5ewc
PubMed27167503
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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