Structure of PDB 5b1i Chain F Binding Site BS01

Receptor Information
>5b1i Chain F (length=303) Species: 220668 (Lactiplantibacillus plantarum WCFS1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLIQHVQELIGHTPLMALPIEVPNHSHIYAKLEMFNPGGSIADRLGAYLI
EDGLQRGRVNAKTTIIEPTAGNTGIGLALATQAHHLRTILVVPEKFSMEK
QVLMQALGAEIVHTPSEEGIKGAIRKAEALAATISNSYVPMQFKNPANPA
AYYHTLAPEILADMPAPITAFVAGAGSGGTFAGVAAYLQAQDSATKAVVV
EPEGSILNGGPAHAHRTEGIGVEFIPPFFDQVRIDQTLTIADNDAFAQVR
HLARDHGLLIGSSSGAALAASLQLATNLPANSHIVTIFPDSSERYLSQKI
YTK
Ligand information
Ligand IDAA5
InChIInChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5-6,11,16H,3-4,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b15-6+/t11-/m0/s1
InChIKeyHPCOPQVFKQIVQF-DMSFABOWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CSCC[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CCSC
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CCSC)C(=O)O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=N[C@@H](CCSC)C(=O)O)O
CACTVS 3.341CSCC[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
FormulaC13 H19 N2 O7 P S
NameN-[(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXYPHOSPHORANYL)OXY]METHYL}PYRIDIN-4-YL)METHYLENE]METHIONINE
ChEMBL
DrugBank
ZINCZINC000033360256
PDB chain5b1i Chain F Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5b1i Crystallographic and mutational analyses of cystathionine beta-synthase in the H2 S-synthetic gene cluster in Lactobacillus plantarum
Resolution3.3 Å
Binding residue
(original residue number in PDB)		T69 A70 N72 T73 I120 F143 A175 G176 S177 G178 G179 T180 G219 I220 S263 P289 D290
Binding residue
(residue number reindexed from 1)		T69 A70 N72 T73 I120 F143 A175 G176 S177 G178 G179 T180 G219 I220 S263 P289 D290
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A42 S263
Catalytic site (residue number reindexed from 1) A42 S263
Enzyme Commision number 4.2.1.22: cystathionine beta-synthase.
Gene Ontology
Molecular Function
GO:0004122 cystathionine beta-synthase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
GO:0016829 lyase activity
Biological Process
GO:0019344 cysteine biosynthetic process
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:5b1i, PDBe:5b1i, PDBj:5b1i
PDBsum5b1i
PubMed28127810
UniProtF9UT54

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