Structure of PDB 7xej Chain A Binding Site BS01

Receptor Information
>7xej Chain A (length=413) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNITDIREQFPILHQQVNGHDLVYLDSAATSQKPRAVIETLDKYYNQYNS
NVHRGVHTLGTRATDGYEGAREKVRKFINAKSMAEIIFTKGTTTSLNMVA
LSYARANLKPGDEVVITYMEHHANIIPWQQAVKATGATLKYIPLQEDGTI
SLEDVRETVTSNTKIVAVSHVSNVLGTVNPIKEMAKIAHDNGAVIVVDGA
QSTPHMKIDVQDLDCDFFALSSHKMCGPTGVGVLYGKKALLENMEPAEFG
GEMIDFVGLYESTWKELPWKFEAGTPIIAGAIGLGAAIDFLEEIGLDEIS
RHEHKLAAYALERFRQLDGVTVYGPEERAGLVTFNLDDVHPHDVATVLDA
EGIAVRAGHHCAQPLMKWLDVTATARASFYLYNTEEEIDKLVEALQKTKE
YFTNVFVDLEHHH
Ligand information
Ligand ID9PV
InChIInChI=1S/C11H15N2O7PS/c1-6-10(14)8(3-13-9(5-22)11(15)16)7(2-12-6)4-20-21(17,18)19/h2-3,9,14,22H,4-5H2,1H3,(H,15,16)(H2,17,18,19)/b13-3+/t9-/m1/s1
InChIKeyNUTWYOJHALJXFM-RZTFRGLUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CS)C(=O)O)O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H](CS)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[C@H](CS)C(O)=O)c1O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CS)C(O)=O)c1O
FormulaC11 H15 N2 O7 P S
Name(2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7xej Chain A Residue 501 [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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PDB7xej X-ray crystallographic snapshots of the thioazolidine formation upon the PLP during inhibition of SufS by D-cysteine
Resolution1.74 Å
Binding residue
(original residue number in PDB)		A28 A29 T92 T93 H121 N173 D198 A200 S221 H223 K224 R376
Binding residue
(residue number reindexed from 1)		A28 A29 T92 T93 H121 N173 D198 A200 S221 H223 K224 R376
Annotation score1
Enzymatic activity
Enzyme Commision number 2.8.1.7: cysteine desulfurase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0030170 pyridoxal phosphate binding
GO:0031071 cysteine desulfurase activity
Biological Process
GO:0006534 cysteine metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7xej, PDBe:7xej, PDBj:7xej
PDBsum7xej
PubMed
UniProtO32164|SUFS_BACSU Cysteine desulfurase SufS (Gene Name=sufS)

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