Structure of PDB 3i58 Chain B Binding Site BS02

Receptor Information
>3i58 Chain B (length=328) Species: 167636 (Streptomyces carzinostaticus subsp. neocarzinostaticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAHIGLRALADLATPMAVRVAATLRVADHIAAGHRTAAEIASAAGAHADS
LDRLLRHLVAVGLFTRDGQGVYGLTEFGEQLRDDHAAGKRKWLDMNSAVG
RGDLGFVELAHSIRTGQPAYPVRYGTSFWEDLGSDPVLSASFDTLMSHHL
ELDYTGIAAKYDWAALGHVVDVGGGSGGLLSALLTAHEDLSGTVLDLQGP
ASAAHRRFLDTGLSGRAQVVVGSFFDPLPAGAGGYVLSAVLHDWDDLSAV
AILRRCAEAAGSGGVVLVIEAVAGDEHAGTGMDLRMLTYFGGKERSLAEL
GELAAQAGLAVRAAHPISYVSIVEMTAL
Ligand information
Ligand ID7NA
InChIInChI=1S/C13H12O4/c1-7-5-8(17-2)6-10-9(7)3-4-11(14)12(10)13(15)16/h3-6,14H,1-2H3,(H,15,16)
InChIKeyLYGUXQMPYLCEGL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(cc2c1ccc(c2C(=O)O)O)OC
CACTVS 3.352COc1cc(C)c2ccc(O)c(C(O)=O)c2c1
ACDLabs 11.02O=C(O)c1c2c(ccc1O)c(cc(OC)c2)C
FormulaC13 H12 O4
Name2-hydroxy-7-methoxy-5-methyl naphthoic acid;
2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000058638424
PDB chain3i58 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3i58 Molecular basis of substrate promiscuity for the SAM-dependent O-methyltransferase NcsB1, involved in the biosynthesis of the enediyne antitumor antibiotic neocarzinostatin.
Resolution2.69 Å
Binding residue
(original residue number in PDB)		W96 V103 M150 A243 H246 M286 R289 M290
Binding residue
(residue number reindexed from 1)		W92 V99 M146 A239 H242 M282 R285 M286
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H246 D247 E274 E298
Catalytic site (residue number reindexed from 1) H242 D243 E270 E294
Enzyme Commision number 2.1.1.303: 2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
Biological Process
GO:0017000 antibiotic biosynthetic process
GO:0032259 methylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3i58, PDBe:3i58, PDBj:3i58
PDBsum3i58
PubMed19702337
UniProtQ84HC8|NCSB1_STRCZ 2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase (Gene Name=ncsB1)

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