Structure of PDB 4z1q Chain B Binding Site BS01

Receptor Information

>4z1q Chain B (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GSTNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAV
KLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYN
KPGDDIVLMAEALEKLFLQKINELPTE

Ligand information

Ligand ID

558

InChI

InChI=1S/C23H21ClN6/c1-14-13-29(19-7-5-18(24)6-8-19)21-11-16(17-4-10-22(25)26-12-17)3-9-20(21)30-15(2)27-28-23(14)30/h3-12,14H,13H2,1-2H3,(H2,25,26)/t14-/m1/s1

InChIKey

SBRJLPKKZHHGCO-CQSZACIVSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1nnc2n1-c3ccc(cc3N(CC2C)c4ccc(cc4)Cl)c5ccc(nc5)N
OpenEye OEToolkits 1.9.2	Cc1nnc2n1-c3ccc(cc3N(C[C@H]2C)c4ccc(cc4)Cl)c5ccc(nc5)N
ACDLabs 12.01	c1cc(N)ncc1c3cc2N(CC(c4n(c2cc3)c(C)nn4)C)c5ccc(Cl)cc5
CACTVS 3.385	C[CH]1CN(c2ccc(Cl)cc2)c3cc(ccc3n4c(C)nnc14)c5ccc(N)nc5
CACTVS 3.385	C[C@@H]1CN(c2ccc(Cl)cc2)c3cc(ccc3n4c(C)nnc14)c5ccc(N)nc5

Formula

C23 H21 Cl N6

Name

5-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine

PDB chain

4z1q Chain B 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	4z1q Discovery of Benzotriazolo[4,3-d][1,4]diazepines as Orally Active Inhibitors of BET Bromodomains.
Resolution	1.399 Å
Binding residue (original residue number in PDB)	W81 P82 F83 L92 Y139 N140 I146
Binding residue (residue number reindexed from 1)	W41 P42 F43 L52 Y99 N100 I106
Annotation score	1
Binding affinity	MOAD: ic50=0.015uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4z1q, PDBe:4z1q, PDBj:4z1q
PDBsum	4z1q
PubMed	26985289
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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