Structure of PDB 5dya Chain A Binding Site BS01

Receptor Information
>5dya 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 ID5GV
InChIInChI=1S/C11H12N2O3/c1-2-7-10(14)13-9-5-6(11(15)16)3-4-8(9)12-7/h3-5,7,12H,2H2,1H3,(H,13,14)(H,15,16)/t7-/m1/s1
InChIKeyRSQRDVPENVGBIX-SSDOTTSWSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1C(Nc2c(N1)cc(cc2)C(O)=O)CC
OpenEye OEToolkits 1.9.2CC[C@@H]1C(=O)Nc2cc(ccc2N1)C(=O)O
OpenEye OEToolkits 1.9.2CCC1C(=O)Nc2cc(ccc2N1)C(=O)O
CACTVS 3.385CC[C@H]1Nc2ccc(cc2NC1=O)C(O)=O
CACTVS 3.385CC[CH]1Nc2ccc(cc2NC1=O)C(O)=O
FormulaC11 H12 N2 O3
Name(2R)-2-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid
ChEMBLCHEMBL3819225
DrugBank
ZINCZINC000035411550
PDB chain5dya Chain A Residue 802 [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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PDB5dya Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		I652 F653 E661 C704 F714
Binding residue
(residue number reindexed from 1)		I25 F26 E34 C77 F87
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.70,Kd>200uM
BindingDB: Kd=>200000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5dya, PDBe:5dya, PDBj:5dya
PDBsum5dya
PubMed27167503
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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