Structure of PDB 5xt6 Chain B Binding Site BS02

Receptor Information
>5xt6 Chain B (length=405) 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
YFTNV
Ligand information
Ligand IDPDA
InChIInChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m0/s1
InChIKeyWACJCHFWJNNBPR-ZETCQYMHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)C(=O)O)O
CACTVS 3.341C[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
FormulaC11 H17 N2 O7 P
Name2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-PROPIONIC ACID;
PYRIDOXYL-ALANINE-5-PHOSPHATE
ChEMBL
DrugBankDB04467
ZINCZINC000002046812
PDB chain5xt6 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xt6 Zinc-Ligand Swapping Mediated Complex Formation and Sulfur Transfer between SufS and SufU for Iron-Sulfur Cluster Biogenesis in Bacillus subtilis
Resolution3.5 Å
Binding residue
(original residue number in PDB)		A28 T92 T93 H121 N173 D198 A200 Q201 S221 H223 K224 R356 R376
Binding residue
(residue number reindexed from 1)		A28 T92 T93 H121 N173 D198 A200 Q201 S221 H223 K224 R356 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:5xt6, PDBe:5xt6, PDBj:5xt6
PDBsum5xt6
PubMed29235855
UniProtO32164|SUFS_BACSU Cysteine desulfurase SufS (Gene Name=sufS)

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