Structure of PDB 1xds Chain A Binding Site BS01

Receptor Information
>1xds Chain A (length=336) Species: 1924 (Streptomyces purpurascens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEPTDQDLDVLLKNLGNLVTPMALRVAATLRLVDHLLAGADTLAGLADRT
DTHPQALSRLVRHLTVVGVLEGGERPLRPTRLGMLLADGHPAQQRAWLDL
NGAVSHADLAFTGLLDVVRTGRPAYAGRYGRPFWEDLSADVALADSFDAL
MSCDDAYDWSAVRHVLDVGGGNGGMLAAIALRAPHLRGTLVELAGPAERA
RRRFADAGLADRVTVAEGDFFKPLPVTADVVLLSFVLLNWSDEDALTILR
GCVRALEPGGRLLVLDRADVEGDGADRFFSTLLDLRMLTFMGGRVRTRDE
VVDLAGSAGLALASERTSGSTTLPFDFSILEFTAVS
Ligand information
Ligand IDSAM
InChIInChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain1xds Chain A Residue 5635 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xds Aclacinomycin 10-Hydroxylase Is a Novel Substrate-assisted Hydroxylase Requiring S-Adenosyl-L-methionine as Cofactor
Resolution2.3 Å
Binding residue
(original residue number in PDB)		W146 G190 E213 L214 G239 D240 F241 S255 F256
Binding residue
(residue number reindexed from 1)		W134 G169 E192 L193 G218 D219 F220 S234 F235
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L259 N260 D287 V316
Catalytic site (residue number reindexed from 1) L238 N239 D266 V295
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:1xds, PDBe:1xds, PDBj:1xds
PDBsum1xds
PubMed15548527
UniProtQ54527|RDMB_STREF Aclacinomycin 10-hydroxylase RdmB (Gene Name=rdmB)

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