Structure of PDB 7xeq Chain A Binding Site BS01

Receptor Information
>7xeq Chain A (length=355) Species: 210 (Helicobacter pylori) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQRIYLDNNATTRIDPKVKEIMDPFLRDHYGNPSSLHQFGTETHPAIAEA
LDKLYKGINARDIDDVIITSCATESNNWVLKGVYFDECLKKGKNHIVTTV
AEHPAVRSTCNFLESLGVEVTYLPINEHGSITAEQVREAITEKTALVSVM
WANNETGLIFPIEEIGAICKEKGVLFHTDAVQAIGKIPVDVLKANADFLS
FSAHKFHGPKGIGGLYIRSGVGLTPLFHGGEHMNGRRSGTLNVPYIVGMG
EAMKLAVEHLDYEKEVVGKLRDKLEEALLKIPDVMVVGDRIHRVPNTTLV
SVRGIEGEAMLWDLNRSNIAASTGSATAIRLSLSRFNTEAEIDKTIEVFS
QAAVR
Ligand information
Ligand ID9YX
InChIInChI=1S/C11H15N2O7PS/c1-5-9(14)8(10-13-7(4-22-10)11(15)16)6(2-12-5)3-20-21(17,18)19/h2,7,10,13-14H,3-4H2,1H3,(H,15,16)(H2,17,18,19)/t7-,10+/m1/s1
InChIKeyCXFXHBNEDOKOBZ-XCBNKYQSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C2NC(CS2)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c([C@H]2N[C@H](CS2)C(O)=O)c1O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c([CH]2N[CH](CS2)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)[C@H]2N[C@H](CS2)C(=O)O)O
FormulaC11 H15 N2 O7 P S
Name(2~{S},4~{S})-2-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-1,3-thiazolidine-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000013213457
PDB chain7xeq Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7xeq X-ray crystallographic snapshots of the thioazolidine formation upon the PLP during inhibition of SufS by D-cysteine
Resolution2.9 Å
Binding residue
(original residue number in PDB)		N10 C72 A73 T74 H104 N155 D180 V182 S203 H205 K206 R354
Binding residue
(residue number reindexed from 1)		N9 C71 A72 T73 H103 N154 D179 V181 S202 H204 K205 R330
Annotation score1
Enzymatic activity
Enzyme Commision number 2.8.1.7: cysteine desulfurase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0030170 pyridoxal phosphate binding
GO:0031071 cysteine desulfurase activity
GO:0046872 metal ion binding
GO:0051537 2 iron, 2 sulfur cluster binding
Biological Process
GO:0006534 cysteine metabolic process
GO:0016226 iron-sulfur cluster assembly
GO:0044571 [2Fe-2S] cluster assembly
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7xeq, PDBe:7xeq, PDBj:7xeq
PDBsum7xeq
PubMed
UniProtO25008|ISCS_HELPY Cysteine desulfurase IscS (Gene Name=iscS)

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