Structure of PDB 7ndm Chain A Binding Site BS01

Receptor Information
>7ndm Chain A (length=215) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TESLDLEFESAYRGRPPWSIGEPQPELAALIVQGKFRGDVLDVGCGEAAI
SLALAERGHTTVGLDLSPAAVELARHEAAKRGLANASFEVADASSFTGYD
GRFDTIVDSTLFHSMPVESREGYLQSIVRAAAPGASYFVLVFDRAAIPEG
PINAVTEDELRAAVSKYWIIDEIKPARLYARFPAGFAGMPALLDIREEPN
GLQSIGGWLLSAHLG
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 chain7ndm Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ndm Structural basis of O-methylation of (2-heptyl-)1-hydroxyquinolin-4(1H)-one and related compounds by the heterocyclic toxin methyltransferase Rv0560c of Mycobacterium tuberculosis.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		F11 Y15 W30 G56 C57 G58 D77 L78 D104 A105 S121 T122 L123 S126
Binding residue
(residue number reindexed from 1)		F8 Y12 W18 G44 C45 G46 D65 L66 D92 A93 S109 T110 L111 S114
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.374: 2-heptyl-1-hydroxyquinolin-4(1H)-one methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
Biological Process
GO:0001666 response to hypoxia
GO:0009751 response to salicylic acid
GO:0010106 cellular response to iron ion starvation
GO:0032259 methylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ndm, PDBe:7ndm, PDBj:7ndm
PDBsum7ndm
PubMed34506908
UniProtP9WKL5|HTM_MYCTU 2-heptyl-1-hydroxyquinolin-4(1H)-one methyltransferase (Gene Name=htm)

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