Structure of PDB 7lxi Chain A Binding Site BS01

Receptor Information
>7lxi Chain A (length=279) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRPFYEESQSIYDVSDEFFSLFLDPTMAYTCAYFEREDMTLEEAQNAKFD
LALDKLHLEPGMTLLDIGCGWGGGLQRAIENYDVNVIGITLSRNQFEYSK
AKLAKIPTERSVQVRLQGWDEFTDKVDRIVSIGAFEAFKMERYAAFFERS
YDILPDDGRMLLHTILTYTQKQMHEMGVKVTMSDVRFMKFIGEEIQLPAQ
EDIFKFAQAADFSVEKVQLLQQHYARTLNIWAANLEANKDRAIALQSEEI
YNKYMHYLTGCEHFFRKGISNVGQFTLTK
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 chain7lxi Chain A Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7lxi Crystal structure of S-adenosylmethionine-dependent methyltransferase UmaA from Mycobacterium tuberculosis in complex with SAH
Resolution1.95 Å
Binding residue
(original residue number in PDB)		T33 G71 G73 T93 L94 Q98 G121 W122 I135 F141
Binding residue
(residue number reindexed from 1)		T30 G68 G70 T90 L91 Q95 G118 W119 I132 F138
Annotation score4
Enzymatic activity
Enzyme Commision number 2.1.1.-
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0008610 lipid biosynthetic process
GO:0032259 methylation
GO:0071768 mycolic acid biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7lxi, PDBe:7lxi, PDBj:7lxi
PDBsum7lxi
PubMed
UniProtQ6MX39|UMAA_MYCTU S-adenosylmethionine-dependent methyltransferase UmaA (Gene Name=umaA)

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