Structure of PDB 7f1u Chain C Binding Site BS01

Receptor Information
>7f1u Chain C (length=392) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPGFATRAIHHGYDPQDHGGALVPPVYQTATFTFPTVEYGAACFAGEQAG
HFYSRISNPTLNLLEARMASLEGGEAGLALASGMGAITSTLWTLLRPGDE
VLLGNTLYGCTFAFLHHGIGEFGVKLRHVDMADLQALEAAMTPATRVIYF
ESPANPNMHMADIAGVAKIARKHGATVVVDNTYCTPYLQRPLELGADLVV
HSATKYLSGHGDITAGIVVGSQALVDRIRLQGLKDMTGAVLSPHDAALLM
RGIKTLNLRMDRHCANAQVLAEFLARQPQVELIHYPGLASFPQYTLARQQ
MSQPGGMIAFELKGGIGAGRRFMNALQLFSRAVSLGDAESLASHPASMTH
SSYTPEERAHYGISEGLVRLSVGLEDIDDLLADVQQALKASA
Ligand information
Ligand ID3LM
InChIInChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h3,5,15-16H,4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/b11-3+
InChIKeyLPFNPHQQDYAHKU-QDEBKDIKSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CSCC=C(NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(=CCSC)C(=O)O)O
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)CN/C(=C/CSC)/C(=O)O)O
CACTVS 3.370CSC\C=C(NCc1c(O)c(C)ncc1CO[P](O)(O)=O)/C(O)=O
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1CNC(=C/CSC)/C(=O)O)C
FormulaC13 H19 N2 O7 P S
Name(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-(methylsulfanyl)but-2-enoic acid
ChEMBL
DrugBank
ZINCZINC000103526166
PDB chain7f1u 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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PDB7f1u Characterization and application of l-methionine gamma-lyase Q349S mutant enzyme with an enhanced activity toward l-homocysteine.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G89 M90 Y114 N161 D186 S208 T210 K211 S340 T355 R375
Binding residue
(residue number reindexed from 1)		G83 M84 Y108 N155 D180 S202 T204 K205 S334 T349 R369
Annotation score1
Enzymatic activity
Enzyme Commision number 4.4.1.11: methionine gamma-lyase.
4.4.1.2: homocysteine desulfhydrase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0016846 carbon-sulfur lyase activity
GO:0018826 methionine gamma-lyase activity
GO:0030170 pyridoxal phosphate binding
GO:0047982 homocysteine desulfhydrase activity
Biological Process
GO:0019346 transsulfuration
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:7f1u, PDBe:7f1u, PDBj:7f1u
PDBsum7f1u
PubMed34953671
UniProtP13254|MEGL_PSEPU L-methionine gamma-lyase (Gene Name=mdeA)

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