Structure of PDB 2wk1 Chain A Binding Site BS01
Receptor Information
>2wk1 Chain A (length=242) [
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DSSLYLDLMIKVLAGTVYEDPAHRETYREEVRNEGRDWPANAHTMIGIKR
LENIRQCVEDVIGNNVPGDLVETGVWRGGACILMRGILRAHDVRDRTVWV
ADSFQGIPDVGEDGYAGDRKMALHRRNSVLAVSEEEVRRNFRNYDLLDEQ
VRFLPGWFKDTLPTAPIDTLAVLRMDGDLYESTWDTLTNLYPKVSVGGYV
IVDDYMMCPPCKDAVDEYRAKFDIADELITIDRDGVYWQRTR
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
2wk1 Chain A Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
2wk1
The Crystal Structure of the Novobiocin Biosynthetic Enzyme Novp: The First Representative Structure for the Tylf O-Methyltransferase Superfamily.
Resolution
1.4 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 score
5
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
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Molecular Function
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Biological Process
External links
PDB
RCSB:2wk1
,
PDBe:2wk1
,
PDBj:2wk1
PDBsum
2wk1
PubMed
19857499
UniProt
Q9L9F2
|NOVP_STRNV Demethyldecarbamoylnovobiocin O-methyltransferase (Gene Name=novP)
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