Structure of PDB 2wk1 Chain A Binding Site BS01

Receptor Information
>2wk1 Chain A (length=242) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSSLYLDLMIKVLAGTVYEDPAHRETYREEVRNEGRDWPANAHTMIGIKR
LENIRQCVEDVIGNNVPGDLVETGVWRGGACILMRGILRAHDVRDRTVWV
ADSFQGIPDVGEDGYAGDRKMALHRRNSVLAVSEEEVRRNFRNYDLLDEQ
VRFLPGWFKDTLPTAPIDTLAVLRMDGDLYESTWDTLTNLYPKVSVGGYV
IVDDYMMCPPCKDAVDEYRAKFDIADELITIDRDGVYWQRTR
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 chain2wk1 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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PDB2wk1 The Crystal Structure of the Novobiocin Biosynthetic Enzyme Novp: The First Representative Structure for the Tylf O-Methyltransferase Superfamily.
Resolution1.4 Å
Binding residue
(original residue number in PDB)
T64 M65 I66 E92 G94 V95 W96 D122 S123 G126 P128 W177 F178 D196 G197 S202
Binding residue
(residue number reindexed from 1)
T44 M45 I46 E72 G74 V75 W76 D102 S103 G106 P108 W157 F158 D176 G177 S182
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.285: demethyldecarbamoylnovobiocin O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0017000 antibiotic biosynthetic process
GO:0032259 methylation
GO:0043642 novobiocin biosynthetic process

View graph for
Molecular Function

View graph for
Biological Process
External links
PDB RCSB:2wk1, PDBe:2wk1, PDBj:2wk1
PDBsum2wk1
PubMed19857499
UniProtQ9L9F2|NOVP_STRNV Demethyldecarbamoylnovobiocin O-methyltransferase (Gene Name=novP)

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