Structure of PDB 7cer Chain A Binding Site BS01

Receptor Information
>7cer Chain A (length=414) 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]
GHMNITDIREQFPILHQQVNGHDLVYLDSAATSQKPRAVIETLDKYYNQY
NSNVHRGVHTLGTRATDGYEGAREKVRKFINAKSMAEIIFTKGTTTSLNM
VALSYARANLKPGDEVVITYMEAHANIIPWQQAVKATGATLKYIPLQEDG
TISLEDVRETVTSNTKIVAVSHVSNVLGTVNPIKEMAKIAHDNGAVIVVD
GAQSTPHMKIDVQDLDCDFFALSSHKMCGPTGVGVLYGKKALLENMEPAE
FGGEMIDFVGLYESTWKELPWKFEAGTPIIAGAIGLGAAIDFLEEIGLDE
ISRHEHKLAAYALERFRQLDGVTVYGPEERAGLVTFNLDDVHPHDVATVL
DAEGIAVRAGHHCAQPLMKWLDVTATARASFYLYNTEEEIDKLVEALQKT
KEYFTNVFVDLEHH
Ligand information
Ligand IDDCS
InChIInChI=1S/C11H16N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,9,13,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/t9-/m1/s1
InChIKeyNNRZSZJOQKAGTO-SECBINFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2CONC2=O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC2CONC2=O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H]2CONC2=O)c1O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[CH]2CONC2=O)c1O
ACDLabs 10.04O=C2NOCC2NCc1c(cnc(c1O)C)COP(=O)(O)O
FormulaC11 H16 N3 O7 P
NameD-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-N,O-CYCLOSERYLAMIDE;
D-PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE
ChEMBL
DrugBankDB02038
ZINCZINC000002043174
PDB chain7cer 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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PDB7cer Cycloserine enantiomers inhibit PLP-dependent cysteine desulfurase SufS via distinct mechanisms.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		A28 T92 T93 N173 D198 A200 S221 H223 K224 R356 R376
Binding residue
(residue number reindexed from 1)		A30 T94 T95 N175 D200 A202 S223 H225 K226 R358 R378
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:7cer, PDBe:7cer, PDBj:7cer
PDBsum7cer
PubMed35395703
UniProtO32164|SUFS_BACSU Cysteine desulfurase SufS (Gene Name=sufS)

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