Structure of PDB 3b1e Chain C Binding Site BS01

Receptor Information
>3b1e Chain C (length=385) Species: 1328 (Streptococcus anginosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNFQTAPNRLSHHTYKWKETETDPQLLPAWIADMDFEVMPEVKQAIHDYA
EQLVYGYTYASDELLQAVLDWEKSEHQYSFDKEDIVFVEGVVPAISIAIQ
AFTKEGEAVLINSPVYPPFARSVRLNNRKLVSNSLKEENGLFQIDFEQLE
NDIVENDVKLYLLCNPHNPGGRVWEREVLEQIGHLCQKHHVILVSDEIHQ
DLTLFGHEHVSFNTVSPDFKDFALVLSSATKTFNIAGTKNSYAIIENPTL
CAQFKHQQLVNNHHEVSSLGYIATETAYRYGKPWLVALKAVLEENIQFAV
EYFAQEAPRLKVMKPQGTYLIWLDFSDYGLTDDALFTLLHDQAKVILNRG
SDYGSEGELHARLNIAAPKSLVEEICKRIVCCLPK
Ligand information
Ligand ID0JO
InChIInChI=1S/C11H13N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,14H,2,5H2,1H3,(H,15,16)(H2,17,18,19)/b13-4+
InChIKeyBHIGINKEEFZJGX-YIXHJXPBSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(=C)C(=O)O)C
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)C(O)=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(=C)C(=O)O)O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(=C)C(=O)O)O
FormulaC11 H13 N2 O7 P
Name2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid
ChEMBL
DrugBank
ZINCZINC000098207815
PDB chain3b1e Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3b1e Structural insights into catalysis by beta C-S lyase from Streptococcus anginosus
Resolution1.78 Å
Binding residue
(original residue number in PDB)		I34 A35 V94 V95 Y119 N171 D199 I201 H202 K234 R365
Binding residue
(residue number reindexed from 1)		I31 A32 V91 V92 Y116 N168 D196 I198 H199 K231 R362
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y119 D199 I201
Catalytic site (residue number reindexed from 1) Y116 D196 I198
Enzyme Commision number 4.4.1.13: cysteine-S-conjugate beta-lyase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0009058 biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3b1e, PDBe:3b1e, PDBj:3b1e
PDBsum3b1e
PubMed22674431
UniProtA6BMJ3

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