Structure of PDB 7cvw Chain A Binding Site BS02

Receptor Information
>7cvw Chain A (length=219) Species: 700598 (Niastella koreensis GR20-10) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQIFESVDHYISDLLGYEDDALLAATNSLAEAGMPAISVSPNQGKFLQLL
AQLCQAKNILELGTLAGYSTIWMARALPKNGRLITLEYDPKHAAVAQKNI
DRAGLTSQVQIRTGKAIDILPQLVEEGAGPFDMIFIDADKPPYTEYFQWA
LRLSRPGTLIVADNVIRDGKVLDENSTEPAVQGARRFNAMLGANTAVDAT
ILQMVGVKEYDGMALAIVK
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain7cvw Chain A Residue 303 [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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PDB7cvw Structural and Biochemical analysis of FumaraseC from Mannheimia succiniciproducens
Resolution1.54 Å
Binding residue
(original residue number in PDB)		I39 S40 V41 G65 L67 S71 E89 Y90 H94 K117 A118 D139 A140 D141
Binding residue
(residue number reindexed from 1)		I37 S38 V39 G63 L65 S69 E87 Y88 H92 K115 A116 D137 A138 D139
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.6: catechol O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0032259 methylation

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7cvw, PDBe:7cvw, PDBj:7cvw
PDBsum7cvw
PubMed
UniProtG8T6H8|CAMT_NIAKG Catechol O-methyltransferase (Gene Name=Niako_0425)

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