Structure of PDB 4wxh Chain A Binding Site BS01

Receptor Information
>4wxh Chain A (length=344) Species: 1950 (Streptomyces peucetius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPQQIDALRTLIRLGSLHTPMVVRTAATLRLVDHILAGARTVKALAARTD
TRPEALLRLIRHLVAIGLLEEDAPGEFVPTEVGELLADDHPAAQRAWHDL
TQAVARADISFTRLPDAIRTGRPTYESIYGKPFYEDLAGRPDLRASFDSL
LACDQDVAFDAPAAAYDWTNVRHVLDVGGGKGGFAAAIARRAPHVSATVL
EMAGTVDTARSYLKDEGLSDRVDVVEGDFFEPLPRKADAIILSFVLLNWP
DHDAVRILTRCAEALEPGGRILIHERDDLHENSFNEQFSTELDLRMLVFL
GGALRTREKWDGLAASAGLVVEEVRQLPSPTIPYDLSLLVLAPA
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 chain4wxh Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4wxh Divergent evolution of an atypical S-adenosyl-l-methionine-dependent monooxygenase involved in anthracycline biosynthesis.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y142 R152 F167 G186 E209 M210 G235 D236 F237 S251 F252
Binding residue
(residue number reindexed from 1)		Y134 R144 F159 G178 E201 M202 G227 D228 F229 S243 F244
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) L255 N256 E283 L312
Catalytic site (residue number reindexed from 1) L247 N248 E275 L304
Enzyme Commision number 2.1.1.292: carminomycin 4-O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:4wxh, PDBe:4wxh, PDBj:4wxh
PDBsum4wxh
PubMed26216966
UniProtQ06528|DNRK_STRPE Carminomycin 4-O-methyltransferase DnrK (Gene Name=dnrK)

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