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Receptor Information

>3zei Chain A (length=300) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MSIAEDITQLIGRTPLVRLRRVTDGAVADIVAKLEFFNPANSVKDRIGVA
MLQAAEQAGLIKPDTIILEPTSGNTGIALAMVCAARGYRCVLTMPETMSL
ERRMLLRAYGAELILTPGADGMSGAIAKAEELAKTDQRYFVPQQFENPAN
PAIHRVTTAEEVWRDTDGKVDIVVAGVGTGGTITGVAQVIKERKPSARFV
AVEPAASPVLSGGQKGPHPIQGIGAGFVPPVLDQDLVDEIITVGNEDALN
VARRLAREEGLLVGISSGAATVAALQVARRPENAGKLIVVVLPDFGERYL

Ligand ID

AWH

InChI

InChI=1S/C20H16N2O6S/c1-22-18(25)16(10-12-5-2-3-8-15(12)28-11-17(23)24)29-20(22)21-14-7-4-6-13(9-14)19(26)27/h2-10H,11H2,1H3,(H,23,24)(H,26,27)/b16-10-,21-20-

InChIKey

ZRWLYRDALGQUID-PTWQKYQPSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.9.2	CN\1C(=O)/C(=C/c2ccccc2OCC(=O)O)/S/C1=N\c3cccc(c3)C(=O)O
CACTVS 3.385	CN1C(=O)C(SC1=Nc2cccc(c2)C(O)=O)=Cc3ccccc3OCC(O)=O
OpenEye OEToolkits 1.9.2	CN1C(=O)C(=Cc2ccccc2OCC(=O)O)SC1=Nc3cccc(c3)C(=O)O
CACTVS 3.385	CN1C(=O)C(/SC1=Nc2cccc(c2)C(O)=O)=C/c3ccccc3OCC(O)=O
ACDLabs 12.01	O=C(O)COc1ccccc1\C=C3/S/C(=N\c2cccc(C(=O)O)c2)N(C3=O)C

Formula

C20 H16 N2 O6 S

Name

3-[(Z)-[(5Z)-5-[[2-(2-hydroxy-2-oxoethyloxy)phenyl]methylidene]-3-methyl-4-oxidanylidene-1,3-thiazolidin-2-ylidene]amino]benzoic acid;
3-((Z)-((Z)-5-(2(carboxymethoxy)benzylidene)-3-methyl-4-oxothiazolidin-2-ylidene)amino)benzoic acid

PDB chain

3zei Chain A Residue 1302 [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	3zei Structure-Guided Design of Novel Thiazolidine Inhibitors of O-Acetyl Serine Sulfhydrylase from Mycobacterium Tuberculosis.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	T71 S72 I126 Q144 F145 K215 G222 A225 F227
Binding residue (residue number reindexed from 1)	T71 S72 I126 Q144 F145 K215 G222 A225 F227
Annotation score	1
Binding affinity	MOAD: ic50=0.103uM BindingDB: IC50=103nM

Catalytic site (original residue number in PDB)	K44 S266 P293
Catalytic site (residue number reindexed from 1)	K44 S266 P293
Enzyme Commision number	2.5.1.47: cysteine synthase.

	Molecular Function
GO:0004124	cysteine synthase activity
GO:0005515	protein binding
GO:0016740	transferase activity
GO:0016765	transferase activity, transferring alkyl or aryl (other than methyl) groups
GO:0030170	pyridoxal phosphate binding
GO:0080146	L-cysteine desulfhydrase activity

	Biological Process
GO:0006535	cysteine biosynthetic process from serine
GO:0019344	cysteine biosynthetic process

	Cellular Component
GO:0005576	extracellular region
GO:0005737	cytoplasm
GO:0005829	cytosol

PDB	RCSB:3zei, PDBe:3zei, PDBj:3zei
PDBsum	3zei
PubMed	23879381
UniProt	P9WP55\|CYSK_MYCTU O-acetylserine sulfhydrylase (Gene Name=cysK1)

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Structure of PDB 3zei Chain A Binding Site BS02