Structure of PDB 4itx Chain A Binding Site BS01

Receptor Information
>4itx Chain A (length=391) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLDTQLVNAGRSKKYTLGAVNSVIQRASSLVFDSVEAKKHATRNRANGEL
FYGRRGTLTHFSLQQAMCELEGGAGCVLFPCGAAAVANSILAFIEQGDHV
LMTNTAYESSQDFCSKILSKLGVTTSWFDPLIGADIVKHLQPNTKIVFLE
SPGSITMEVHDVPAIVAAVRSVVPDAIIMIDNTWAAGVLFKALDFGIDVS
IQAATKYLVGHSDAMIGTAVCNARCWEQLRENAYLMGQMVDADTAYITSR
GLRTLGVRLRQHHESSLKVAEWLAEHPQVARVNHPALPGSKGHEFWKRDF
TGSSGLFSFVLKKKLNNEELANYLDNFSLFSMAYSWGGYESLILANQPEH
IAAIRPQGEIDFSGTLIRLHIGLEDVDDLIADLDAGFARIV
Ligand information
Ligand IDIN5
InChIInChI=1S/C10H18N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3,7,12-13H,4-5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/t7-/m1/s1
InChIKeyWHDCJKAOZPBUAY-SSDOTTSWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)P(=O)(O)O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](C)P(=O)(O)O)O
CACTVS 3.341C[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1CNC(C)P(=O)(O)O)C
FormulaC10 H18 N2 O8 P2
Name{1-[(3-HYDROXY-METHYL-5-PHOSPHONOOXY-METHYL-PYRIDIN-4-YLMETHYL)-AMINO]-ETHYL}-PHOSPHONIC ACID
ChEMBL
DrugBankDB03327
ZINCZINC000002047885
PDB chain4itx Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4itx Mechanistic and Evolutionary Insights from the Reciprocal Promiscuity of Two Pyridoxal Phosphate-dependent Enzymes.
Resolution1.61 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)		C81 G82 A83 Y107 D181 A203 T205 K206 M215 Y334 S335 W336 R368
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R58 Y111 D185 K210
Catalytic site (residue number reindexed from 1) R54 Y107 D181 K206
Enzyme Commision number 4.4.1.13: cysteine-S-conjugate beta-lyase.
4.4.1.28: L-cysteine desulfidase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008784 alanine racemase activity
GO:0016829 lyase activity
GO:0030170 pyridoxal phosphate binding
GO:0042802 identical protein binding
GO:0047804 cysteine-S-conjugate beta-lyase activity
GO:0080146 L-cysteine desulfhydrase activity
Biological Process
GO:0006520 amino acid metabolic process
GO:0009086 methionine biosynthetic process
GO:0019346 transsulfuration
GO:0019450 L-cysteine catabolic process to pyruvate
GO:0051289 protein homotetramerization
Cellular Component
GO:0005737 cytoplasm
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4itx, PDBe:4itx, PDBj:4itx
PDBsum4itx
PubMed27474741
UniProtP06721|METC_ECOLI Cystathionine beta-lyase MetC (Gene Name=metC)

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