Structure of PDB 2gqn Chain A Binding Site BS01

Receptor Information
>2gqn Chain A (length=391) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLDTQLVNAGRSKKYTLGAVNSVIQRASSLVFDSVEAKKHATRNRANGEL
FYGRRGTLTHFSLQQAMCELEGGAGCVLFPCGAAAVANSILAFIEQGDHV
LMTNTAYEPSQDFCSKILSKLGVTTSWFDPLIGADIVKHLQPNTKIVFLE
SPGSITMEVHDVPAIVAAVRSVVPDAIIMIDNTWAAGVLFKALDFGIDVS
IQAATKYLVGHSDAMIGTAVCNARCWEQLRENAYLMGQMVDADTAYITSR
GLRTLGVRLRQHHESSLKVAEWLAEHPQVARVNHPALPGSKGHEFWKRDF
TGSSGLFSFVLKKKLNNEELANYLDNFSLFSMAYSWGGYESLILANQPEH
IAAIRPQGEIDFSGTLIRLHIGLEDVDDLIADLDAGFARIV
Ligand information
Ligand IDBLP
InChIInChI=1S/C17H20N5O9P/c1-10-16(24)13(11(6-18-10)9-31-32(28,29)30)7-20-21-15(23)8-19-17(25)12-4-2-3-5-14(12)22(26)27/h2-6,20,24H,7-9H2,1H3,(H,19,25)(H,21,23)(H2,28,29,30)
InChIKeyAJHNLRARXNOGMZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)c1ccccc1C(=O)NCC(=O)NNCc2c(cnc(c2O)C)COP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNNC(=O)CNC(=O)c2ccccc2[N+](=O)[O-])O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNNC(=O)CNC(=O)c2ccccc2[N+]([O-])=O)c1O
FormulaC17 H20 N5 O9 P
Name(5-HYDROXY-6-METHYL-4-((2-(2-(2-NITROBENZAMIDO)ACETYL)HYDRAZINYL)METHYL)PYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE
ChEMBL
DrugBank
ZINCZINC000016052081
PDB chain2gqn Chain A Residue 700 [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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PDB2gqn Inhibitors of Bacterial Cystathionine beta-Lyase: Leads for New Antimicrobial Agents and Probes of Enzyme Structure and Function.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		C85 G86 A87 Y111 E112 D185 A207 T209 K210 M219 Y338 S339 W340 R372
Binding residue
(residue number reindexed from 1)		C81 G82 A83 Y107 E108 D181 A203 T205 K206 M215 Y334 S335 W336 R368
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.35,IC50=4.5uM
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
View graph for
Cellular Component
External links
PDB RCSB:2gqn, PDBe:2gqn, PDBj:2gqn
PDBsum2gqn
PubMed17300162
UniProtP06721|METC_ECOLI Cystathionine beta-lyase MetC (Gene Name=metC)

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