Structure of PDB 3i64 Chain B Binding Site BS02

Receptor Information
>3i64 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 IDDNA
InChIInChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)
InChIKeyVOJUXHHACRXLTD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)c(cc(c2O)C(=O)O)O
CACTVS 3.352OC(=O)c1cc(O)c2ccccc2c1O
ACDLabs 11.02O=C(O)c2cc(O)c1ccccc1c2O
FormulaC11 H8 O4
Name1,4-dihydroxy-2-naphthoic acid;
1,4-dihydroxynaphthalene-2-carboxylic acid
ChEMBLCHEMBL1232286
DrugBank
ZINCZINC000000409255
PDB chain3i64 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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PDB3i64 Molecular basis of substrate promiscuity for the SAM-dependent O-methyltransferase NcsB1, involved in the biosynthesis of the enediyne antitumor antibiotic neocarzinostatin.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		F146 M150 H246 D247 Y293 F294
Binding residue
(residue number reindexed from 1)		F142 M146 H242 D243 Y289 F290
Annotation score1
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
View graph for
Biological Process
External links
PDB RCSB:3i64, PDBe:3i64, PDBj:3i64
PDBsum3i64
PubMed19702337
UniProtQ84HC8|NCSB1_STRCZ 2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase (Gene Name=ncsB1)

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