Structure of PDB 8sab Chain B Binding Site BS03

Receptor Information
>8sab Chain B (length=393) Species: 1028307 (Klebsiella aerogenes KCTC 2190) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKHLDTALVNAGRRKKYTQGSVNSVIQRASSLVFDTVEAKKHATRNRAKG
ELFYGRRGTLTHFSLQEAMCELEGGAGCALFPCGAAAVANTILAFVEQGD
HVLMTNTAYEPSQDFCTKILAKLGVTTGWFDPLIGADIANLIQPNTKVVF
LESPGSITMEVHDVPAIVAAVRRVAPEAIIMIDNTWAAGVLFKALDFGID
ISIQAATKYLIGHSDGMIGTAVANARCWEQLCENAYLMGQMIDADTAYMT
SRGLRTLGVRLRQHHESSLRVAEWLAQHPQVARVNHPALPGSKGHEFWKR
DFSGSSGLFSFVLNKRLTDAELAAYLDNFSLFSMAYSWGGFESLILANQP
EHIAAIRPEAEVDFSGTLIRLHIGLENVDDLLADLAAGFARIV
Ligand information
Ligand IDPP3
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
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](C)C(=O)O)O
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
NameALANYL-PYRIDOXAL-5'-PHOSPHATE;
PYRIDOXYL-ALANINE-5-PHOSPHATE;
VITAMIN B6 COMPLEXED WITH ALANINE
ChEMBL
DrugBankDB04467
ZINCZINC000002046812
PDB chain8sab Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8sab Crystal Structure of Cystathionine beta lyase from Klebsiella aerogenes, PLP adduct with Alanine (C2 form)
Resolution1.6 Å
Binding residue
(original residue number in PDB)		C85 G86 A87 Y111 D185 A207 T209 K210 M219 Y338 S339 W340 R372
Binding residue
(residue number reindexed from 1)		C83 G84 A85 Y109 D183 A205 T207 K208 M217 Y336 S337 W338 R370
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8sab, PDBe:8sab, PDBj:8sab
PDBsum8sab
PubMed
UniProtA0A0H3FMF8

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