Structure of PDB 6c2q Chain A Binding Site BS01

Receptor Information
>6c2q Chain A (length=345) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEQQADSRHNVIDLVGNTPLIALKKLPKALGIKPQIYAKLELYNPGGSIK
DRIAKSMVEEAEASGRIHPSRSTLIEPTSGNTGIGLALIGAIKGYRTIIT
LPEKMSNEKVSVLKALGAEIIRTPTAAAWDSPESHIGVAKKLEKEIPGAV
ILDQYNNMMNPEAHYFGTGREIQRQLEDLNLFDNLRAVVAGAGTGGTISG
ISKYLKEQNDKIQIVGADPFGSILAQPENLNKTDITDYKVEGIGYDFVPQ
VLDRKLIDVWYKTDDKPSFKYARQLISNEGVLVGGSSGSAFTAVVKYCED
HPELTEDDVIVAIFPDSIRSYLTKFVDDEWLKKNNLWDDDVLARF
Ligand information
Ligand IDEVM
InChIInChI=1S/C11H14N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2-3,14-15H,4-5H2,1H3,(H,16,17)(H2,18,19,20)/q-1/b13-3+
InChIKeyJFLJYKRWFQAEDK-QLKAYGNNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)C=N[C-](CO)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[C-](CO)C(O)=O)c1O
ACDLabs 12.01C(O)(=O)[C-](\N=C\c1c(c(ncc1COP(O)(O)=O)C)O)CO
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C-](CO)C(=O)O)O
FormulaC11 H14 N2 O8 P
NameL-Serine, N-[[3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl]methylene]
ChEMBL
DrugBank
ZINC
PDB chain6c2q Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6c2q Crystal Structures of Cystathionine beta-Synthase from Saccharomyces cerevisiae: One Enzymatic Step at a Time.
Resolution2.17 Å
Binding residue
(original residue number in PDB)		K53 T81 S82 N84 T85 Q157 A195 G196 T197 G198 T200 G245 Y248 S289 P318 D319
Binding residue
(residue number reindexed from 1)		K50 T78 S79 N81 T82 Q154 A192 G193 T194 G195 T197 G242 Y245 S286 P315 D316
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.22: cystathionine beta-synthase.
Gene Ontology
Molecular Function
GO:0004122 cystathionine beta-synthase activity
Biological Process
GO:0006535 cysteine biosynthetic process from serine
GO:0019343 cysteine biosynthetic process via cystathionine
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:6c2q, PDBe:6c2q, PDBj:6c2q
PDBsum6c2q
PubMed29630349
UniProtP32582|CBS_YEAST Cystathionine beta-synthase (Gene Name=CYS4)

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