Structure of PDB 6jcl Chain B Binding Site BS01

Receptor Information
>6jcl Chain B (length=217) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPNPPDVDAFLDSTLVGDDPALAAALAASDAAELPRIAVSAQQGKFLCLL
AGAIQARRVLEIGTLGGFSTIWLARGAGPQGRVVTLEYQPKHAEVARVNL
QRAGVADRVEVVVGPALDTLPTLAGGPFDLVFIDADKENNVAYIQWAIRL
ARRGAVIVVDNVIRGGGILAESDDADAVAARRTLQMMGEHPGLDATAIQT
VGRKGWDGFALALVREN
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 chain6jcl Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jcl Structural and biochemical characterization of Rv0187, an O-methyltransferase from Mycobacterium tuberculosis.
Resolution1.644 Å
Binding residue
(original residue number in PDB)		A43 V44 G68 L70 S74 E92 Y93 H97 A121 D139 D141 Y148
Binding residue
(residue number reindexed from 1)		A38 V39 G63 L65 S69 E87 Y88 H92 A116 D134 D136 Y143
Annotation score5
Binding affinityMOAD: Kd=12.5uM
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:0016206 catechol O-methyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0032259 methylation
Cellular Component
GO:0005886 plasma membrane

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6jcl, PDBe:6jcl, PDBj:6jcl
PDBsum6jcl
PubMed31147608
UniProtO07431|CAMT_MYCTU Catechol O-methyltransferase (Gene Name=Rv0187)

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