Structure of PDB 3ha7 Chain A Binding Site BS01

Receptor Information

>3ha7 Chain A (length=270) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

VSDDFFALFQDPTRTYSCAYFEPPELTLEEAQYAKVDLNLDKLDLKPGMT
LLDIGCGWGTTMRRAVERFDVNVIGLTLSKNQHARCEQVLASIDTNRSRQ
VLLQGWEDFAEPVDRIVSIEAFEHFGHENYDDFFKRCFNIMPADGRMTVQ
SSVSYHPYEARGKKLSFETARFIKFIVTEIFPGGRLPSTEMMVEHGEKAG
FTVPEPLSLRPHYIKTLRIWGDTLQSNKDKAIEVEEVYNRYMKYLRGCEH
YFTDEMLDCSLVTYLKPGAA

Ligand information

Ligand ID

B32

InChI

InChI=1S/C22H38N6O3S/c1-2-3-4-5-6-7-8-9-10-24-11-12-32-13-16-18(29)19(30)22(31-16)28-15-27-17-20(23)25-14-26-21(17)28/h14-16,18-19,22,24,29-30H,2-13H2,1H3,(H2,23,25,26)/t16-,18-,19-,22-/m1/s1

InChIKey

CJIJFWHOTNCRDA-WGQQHEPDSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCCCCCCCNCCSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341	CCCCCCCCCCNCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0	CCCCCCCCCCNCCSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341	CCCCCCCCCCNCCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCCNCCCCCCCCCC)N

Formula

C22 H38 N6 O3 S

Name

5'-S-[2-(decylamino)ethyl]-5'-thioadenosine;
S-adenosyl-N-decyl-aminoethyl (SADAE)

PDB chain

3ha7 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3ha7 SADAE, a potent bisubstrate inhibitor of mycobacterium tuberculosis mycolic acid methyltransferases
Resolution	2.35 Å
Binding residue (original residue number in PDB)	Y42 G81 T103 L104 Q108 G131 W132 E146 A147 E149 F151 S178 F209 Y241 Y274 C278 F282
Binding residue (residue number reindexed from 1)	Y16 G55 T77 L78 Q82 G105 W106 E120 A121 E123 F125 S152 F181 Y213 Y244 C248 F252
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.1.1.-

Gene Ontology

	Molecular Function
GO:0005515	protein binding
GO:0008168	methyltransferase activity
GO:0008757	S-adenosylmethionine-dependent 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:0005886	plasma membrane
GO:0009274	peptidoglycan-based cell wall

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External links

PDB	RCSB:3ha7, PDBe:3ha7, PDBj:3ha7
PDBsum	3ha7
PubMed
UniProt	Q79FX8\|MMAA4_MYCTU Hydroxymycolate synthase MmaA4 (Gene Name=mmaA4)

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