Structure of PDB 1zuc Chain A Binding Site BS01

Receptor Information

>1zuc Chain A (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QLIPPLINLLMSIEPDVIYAGHDNTKPDTSSSLLTSLNQLGERQLLSVVK
WSKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPD
LILNEQRMKESSFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIP
LEGLRSQTQFEEMRSSYIRELIKAIGLRQKGVVSSSQRFYQLTKLLDNLH
DLVKQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFH
K

Ligand information

Ligand ID

T98

InChI

InChI=1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)

InChIKey

PYVFWTPEBMRKSR-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N
OpenEye OEToolkits 1.5.0	CC1(c2cc(ccc2NC(=S)O1)c3ccc(n3C)C#N)C
ACDLabs 10.04	N#Cc3ccc(c1ccc2NC(=S)OC(c2c1)(C)C)n3C

Formula

C16 H15 N3 O S

Name

5-(4,4-DIMETHYL-2-THIOXO-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-6-YL)-1-METHYL-1H-PYRROLE-2-CARBONITRILE;
TANAPROGET

PDB chain

1zuc Chain A 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	1zuc Molecular and pharmacological properties of a potent and selective novel nonsteroidal progesterone receptor agonist tanaproget
Resolution	2.0 Å
Binding residue (original residue number in PDB)	L718 N719 Q725 M759 F778 L797 T894
Binding residue (residue number reindexed from 1)	L37 N38 Q44 M78 F97 L116 T213
Annotation score	1
Binding affinity	MOAD: ic50=1.7nM PDBbind-CN: -logKd/Ki=8.77,IC50=1.7nM BindingDB: IC50=0.5nM,EC50=0.15nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:1zuc, PDBe:1zuc, PDBj:1zuc
PDBsum	1zuc
PubMed	15937332
UniProt	P06401\|PRGR_HUMAN Progesterone receptor (Gene Name=PGR)

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