Structure of PDB 5eq1 Chain A Binding Site BS01

Receptor Information
>5eq1 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 IDBEA
InChIInChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3/p+1
InChIKeyDQJCHOQLCLEDLL-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cccc2sc3[nH+]ncn3c12
OpenEye OEToolkits 1.5.0Cc1cccc2c1n3cn[nH+]c3s2
ACDLabs 10.04n2[nH+]c3sc1c(c(ccc1)C)n3c2
FormulaC9 H8 N3 S
Name5-METHYL-1,2,4-TRIAZOLO[3,4-B]BENZOTHIAZOLE;
TRICYCLAZOLE
ChEMBL
DrugBank
ZINC
PDB chain5eq1 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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PDB5eq1 Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		P658 F714
Binding residue
(residue number reindexed from 1)		P31 F87
Annotation score1
Binding affinityMOAD: Kd=21uM
PDBbind-CN: -logKd/Ki=4.68,Kd=21uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5eq1, PDBe:5eq1, PDBj:5eq1
PDBsum5eq1
PubMed27167503
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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