Structure of PDB 3b1d Chain D Binding Site BS01

Receptor Information
>3b1d Chain D (length=386) Species: 1328 (Streptococcus anginosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KYNFQTAPNRLSHHTYKWKETETDPQLLPAWIADMDFEVMPEVKQAIHDY
AEQLVYGYTYASDELLQAVLDWEKSEHQYSFDKEDIVFVEGVVPAISIAI
QAFTKEGEAVLINSPVYPPFARSVRLNNRKLVSNSLKEENGLFQIDFEQL
ENDIVENDVKLYLLCNPHNPGGRVWEREVLEQIGHLCQKHHVILVSDEIH
QDLTLFGHEHVSFNTVSPDFKDFALVLSSATKTFNIAGTKNSYAIIENPT
LCAQFKHQQLVNNHHEVSSLGYIATETAYRYGKPWLVALKAVLEENIQFA
VEYFAQEAPRLKVMKPQGTYLIWLDFSDYGLTDDALFTLLHDQAKVILNR
GSDYGSEGELHARLNIAAPKSLVEEICKRIVCCLPK
Ligand information
Ligand IDPLS
InChIInChI=1S/C11H17N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2,9,13-15H,3-5H2,1H3,(H,16,17)(H2,18,19,20)/t9-/m0/s1
InChIKeyODVKKQWXKRZJLG-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CO)C(=O)O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CO)C(=O)O)O
ACDLabs 10.04O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CO
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CO)C(O)=O)c1O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CO)C(O)=O)c1O
FormulaC11 H17 N2 O8 P
Name[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-SERINE;
PYRIDOXYL-SERINE-5-MONOPHOSPHATE
ChEMBL
DrugBank
ZINCZINC000002047254
PDB chain3b1d Chain D Residue 501 [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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PDB3b1d Structural insights into catalysis by beta C-S lyase from Streptococcus anginosus
Resolution1.66 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)		I32 A33 V92 V93 Y117 N169 D197 I199 H200 K232 R363
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y119 D199 I201
Catalytic site (residue number reindexed from 1) Y117 D197 I199
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:3b1d, PDBe:3b1d, PDBj:3b1d
PDBsum3b1d
PubMed22674431
UniProtA6BMJ3

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