Structure of PDB 7t0t Chain D Binding Site BS02

Receptor Information

>7t0t Chain D (length=121) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ADSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACS
GLFYSIFTDRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMA
TAMYLQMEHVVDTCRKFIKAS

Ligand information

Ligand ID

E1I

InChI

InChI=1S/C30H28ClN9O4/c1-17-8-18(9-19(11-32)27(17)42)21-15-40(29-26(21)30(43)38(3)28(36-29)20-12-34-37(2)14-20)16-25(41)35-23-10-24(33-13-22(23)31)39-4-6-44-7-5-39/h8-10,12-15,42H,4-7,16H2,1-3H3,(H,33,35,41)

InChIKey

DZAOOXDSLZEBAB-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	Cn1cc(cn1)C2=Nc3n(CC(=O)Nc4cc(ncc4Cl)N5CCOCC5)cc(c6cc(C)c(O)c(c6)C#N)c3C(=O)N2C
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)N(C(=N3)c4cnn(c4)C)C)CC(=O)Nc5cc(ncc5Cl)N6CCOCC6
ACDLabs 12.01	N#Cc1cc(cc(C)c1O)c1cn(CC(=O)Nc2cc(ncc2Cl)N2CCOCC2)c2N=C(c3cn(C)nc3)N(C)C(=O)c12

Formula

C30 H28 Cl N9 O4

Name

N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-[5-(3-cyano-4-hydroxy-5-methylphenyl)-3-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide

ChEMBL

DrugBank

ZINC

PDB chain

7t0t Chain C Residue 201 [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	7t0t Crystal structure of the BCL6 BTB domain in complex with OICR-10562
Resolution	2.0 Å
Binding residue (original residue number in PDB)	H14 R24 L25
Binding residue (residue number reindexed from 1)	H10 R20 L21
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:7t0t, PDBe:7t0t, PDBj:7t0t
PDBsum	7t0t
PubMed
UniProt	P41182\|BCL6_HUMAN B-cell lymphoma 6 protein (Gene Name=BCL6)

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