Structure of PDB 8sa9 Chain B Binding Site BS01

Receptor Information
>8sa9 Chain B (length=395) Species: 1028307 (Klebsiella aerogenes KCTC 2190) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MADKHLDTALVNAGRRKKYTQGSVNSVIQRASSLVFDTVEAKKHATRNRA
KGELFYGRRGTLTHFSLQEAMCELEGGAGCALFPCGAAAVANTILAFVEQ
GDHVLMTNTAYEPSQDFCTKILAKLGVTTGWFDPLIGADIANLIQPNTKV
VFLESPGSITMEVHDVPAIVAAVRRVAPEAIIMIDNTWAAGVLFKALDFG
IDISIQAATKYLIGHSDGMIGTAVANARCWEQLCENAYLMGQMIDADTAY
MTSRGLRTLGVRLRQHHESSLRVAEWLAQHPQVARVNHPALPGSKGHEFW
KRDFSGSSGLFSFVLNKRLTDAELAAYLDNFSLFSMAYSWGGFESLILAN
QPEHIAAIRPEAEVDFSGTLIRLHIGLENVDDLLADLAAGFARIV
Ligand information
Ligand IDZTS
InChIInChI=1S/C10H13N2O8P/c1-5-8(13)7(3-12-9(14)10(15)16)6(2-11-5)4-20-21(17,18)19/h2,13H,3-4H2,1H3,(H,12,14)(H,15,16)(H2,17,18,19)
InChIKeyUBNNJGPDPGHCQB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CNC(=O)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNC(=O)C(=O)O)O
ACDLabs 12.01Oc1c(CNC(=O)C(=O)O)c(cnc1C)COP(=O)(O)O
FormulaC10 H13 N2 O8 P
Name[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino](oxo)acetic acid
ChEMBL
DrugBank
ZINC
PDB chain8sa9 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8sa9 Crystal Structure of Cystathionine beta lyase from Klebsiella aerogenes, PLP-Oxamate Adduct (C2 form)
Resolution1.1 Å
Binding residue
(original residue number in PDB)		C85 G86 A87 Y111 D185 A207 T209 K210 M219 S339 W340 R372
Binding residue
(residue number reindexed from 1)		C85 G86 A87 Y111 D185 A207 T209 K210 M219 S339 W340 R372
Annotation score1
Enzymatic activity
Enzyme Commision number 4.4.1.8: Transferred entry: 4.4.1.13.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0030170 pyridoxal phosphate binding
GO:0046872 metal ion binding
GO:0047804 cysteine-S-conjugate beta-lyase activity
Biological Process
GO:0006520 amino acid metabolic process
GO:0019346 transsulfuration
GO:0019450 L-cysteine catabolic process to pyruvate

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8sa9, PDBe:8sa9, PDBj:8sa9
PDBsum8sa9
PubMed
UniProtA0A0H3FMF8

[Back to BioLiP]