Structure of PDB 4lw4 Chain A Binding Site BS01

Receptor Information
>4lw4 Chain A (length=392) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VFNPAQFRAQFPALQDAGVYLDSAATALKPEAVVEATQQFYSLSAGFAEA
QRLTARYEAAREKVAQLLNAPDDKTIVWTRGTTESINMVAQCYARPRLQP
GDEIIVSVAEHHANLVPWLMVAQQTGAKVVKLPLNAQRLPDVDLLPELIT
PRSRILALGQMSNVTGGCPDLARAITFAHSAGMVVMVDGAQGAVHFPADV
QQLDIDFYAFSGHKLYGPTGIGVLYGKSELLEAMSPWLGGGKMVHEVSFD
GFTTQSAPWKLEAGTPNVAGVIGLSAALEWLADYDINQAESWSRSLATLA
EDALAKRPGFRSFRCQDSSLLAFDFAGVHHSDMVTLLAEYGIALRAGQHC
AQPLLAELGVTGTLRASFAPYNTKSDVDALVNAVDRALELLV
Ligand information
Ligand IDPLP
InChIInChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1C=O)C
FormulaC8 H10 N O6 P
NamePYRIDOXAL-5'-PHOSPHATE;
VITAMIN B6 Phosphate
ChEMBLCHEMBL82202
DrugBankDB00114
ZINCZINC000001532514
PDB chain4lw4 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lw4 Structural changes during cysteine desulfurase CsdA and sulfur acceptor CsdE interactions provide insight into the trans-persulfuration.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		T90 T91 H119 D196 A198 Q199 S219 H221 K222
Binding residue
(residue number reindexed from 1)		T82 T83 H111 D188 A190 Q191 S211 H213 K214
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H119 D196 A198 Q199 K222 R353 C358
Catalytic site (residue number reindexed from 1) H111 D188 A190 Q191 K214 R345 C350
Enzyme Commision number 2.8.1.7: cysteine desulfurase.
3.13.1.-
4.4.1.16: selenocysteine lyase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005515 protein binding
GO:0008826 cysteine sulfinate desulfinase activity
GO:0009000 selenocysteine lyase activity
GO:0016740 transferase activity
GO:0016783 sulfurtransferase activity
GO:0016787 hydrolase activity
GO:0016829 lyase activity
GO:0030170 pyridoxal phosphate binding
GO:0031071 cysteine desulfurase activity
Biological Process
GO:0000096 sulfur amino acid metabolic process
GO:0006534 cysteine metabolic process
GO:0016226 iron-sulfur cluster assembly
GO:0016261 selenocysteine catabolic process
GO:0019448 L-cysteine catabolic process
GO:0072348 sulfur compound transport
Cellular Component
GO:1990221 L-cysteine desulfurase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4lw4, PDBe:4lw4, PDBj:4lw4
PDBsum4lw4
PubMed23913692
UniProtQ46925|CSDA_ECOLI Cysteine desulfurase CsdA (Gene Name=csdA)

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