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Structure of PDB 1qan Chain A Binding Site BS01

Receptor Information >1qan Chain A (length=236) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] SQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAI EIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNIST DIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMV PREYFHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKEYKKIFT KNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK

Ligand information Ligand ID SAH InChI InChI=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 InChIKey ZJUKTBDSGOFHSH-WFMPWKQPSA-N SMILES Software SMILES CACTVS 3.341 N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N CACTVS 3.341 N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O ACDLabs 10.04 O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N Formula C14 H20 N6 O5 S Name S-ADENOSYL-L-HOMOCYSTEINE ChEMBL CHEMBL418052 DrugBank DB01752 ZINC ZINC000004228232 PDB chain 1qan Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 1qan The 2.2 A structure of the rRNA methyltransferase ErmC' and its complexes with cofactor and cofactor analogs: implications for the reaction mechanism. Resolution 2.4 Å Binding residue (original residue number in PDB) N11 F12 G38 S39 G40 E59 I60 L64 D84 I85 N101 Binding residue (residue number reindexed from 1) N3 F4 G30 S31 G32 E51 I52 L56 D76 I77 N93 Annotation score 5 Binding affinity MOAD: Ki=33uM PDBbind-CN: -logKd/Ki=4.48,Ki=33uM

Enzymatic activity Catalytic site (original residue number in PDB) G38 E59 N101 Y104 F163 Catalytic site (residue number reindexed from 1) G30 E51 N93 Y96 F155 Enzyme Commision number 2.1.1.184: 23S rRNA (adenine(2085)-N(6))-dimethyltransferase.

Gene Ontology Molecular Function GO:0000179 rRNA (adenine-N6,N6-)-dimethyltransferase activity GO:0003723 RNA binding GO:0008168 methyltransferase activity GO:0052910 23S rRNA (adenine(2085)-N(6))-dimethyltransferase activity

	Biological Process
GO:0000154	rRNA modification
GO:0031167	rRNA methylation
GO:0032259	methylation
GO:0046677	response to antibiotic

	Cellular Component
GO:0005829	cytosol

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