Structure of PDB 1r00 Chain A Binding Site BS01

Receptor Information
>1r00 Chain A (length=340) Species: 1924 (Streptomyces purpurascens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEPTDQDLDVLLKNLGNLVTPMALRVAATLRLVDHLLAGADTLAGLADRT
DTHPQALSRLVRHLTVVGVLEGGEKGRPLRPTRLGMLLADGHPAQQRAWL
DLNGAVSHADLAFTGLLDVVRTGRPAYAGRYGRPFWEDLSADVALADSFD
ALMSCDEDLAYEAPADAYDWSAVRHVLDVGGGNGGMLAAIALRAPHLRGT
LVELAGPAERARRRFADAGLADRVTVAEGDFFKPLPVTADVVLLSFVLLN
WSDEDALTILRGCVRALEPGGRLLVLDRADRFFSTLLDLRMLTFMGGRVR
TRDEVVDLAGSAGLALASERTSGSTTLPFDFSILEFTAVS
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 chain1r00 Chain A Residue 635 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1r00 Crystal Structure of Aclacinomycin-10-Hydroxylase, a S-Adenosyl-L-Methionine-dependent Methyltransferase Homolog Involved in Anthracycline Biosynthesis in Streptomyces purpurascens.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		W146 Y171 G190 G191 E213 L214 P217 G239 D240 F241 S255 W261
Binding residue
(residue number reindexed from 1)		W136 Y161 G180 G181 E203 L204 P207 G229 D230 F231 S245 W251
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L259 N260 D287 V316
Catalytic site (residue number reindexed from 1) L249 N250 D277 V299
Enzyme Commision number 4.1.1.-
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0016829 lyase activity
GO:0016831 carboxy-lyase activity
Biological Process
GO:0017000 antibiotic biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1r00, PDBe:1r00, PDBj:1r00
PDBsum1r00
PubMed14607118
UniProtQ54527|RDMB_STREF Aclacinomycin 10-hydroxylase RdmB (Gene Name=rdmB)

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