Structure of PDB 4rvf Chain A Binding Site BS02

Receptor Information
>4rvf Chain A (length=418) Species: 41951 (Streptomyces argillaceus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TARAVTTCRMCGAQDWQEVVDFGPVPLADSFLEPAASYDDEPRYPLAVVS
CRSCRLMSLTHVVDPEVLYRTYPYTTSDSETIKKHMGHVVAVCVERFGIP
EGSFVLEIGSNTGSQLKAFQNAGMRTLGIDPARNIAAVANERGIETLPEF
FSVDTAALVKKTHGTPQLVLGRHVFAHIDDVSAVAEGVRDLLGPDSLFAI
EVPYLVDMLERNEFDTIYHEHLSYIGVGSLVALFRRHGLRVVDVERLAVH
GGSILVFVGLDEGTRATAPVVEELIALEKERGLYEDATYERFARHVAEIT
AELTSMVRSLRAEGKRIAGYGAPAKGNTLLNVCGLTADDLEFCCDTTEFK
QGLVLPGTHIPVRSPEYAKTQAIDYYLLLAWNYGEEILAKEGPFLADGGR
FILPNPRPSIVPPGEHHH
Ligand information
Ligand IDTYD
InChIInChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKeyUJLXYODCHAELLY-XLPZGREQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)OP(=O)(O)O)O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
FormulaC10 H16 N2 O11 P2
NameTHYMIDINE-5'-DIPHOSPHATE
ChEMBLCHEMBL259724
DrugBankDB03103
ZINCZINC000008215882
PDB chain4rvf Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4rvf Structural Insight into MtmC, a Bifunctional Ketoreductase-Methyltransferase Involved in the Assembly of the Mithramycin Trisaccharide Chain.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		H255 P328 D350 T351 T352 K355 N387 Y388 K395
Binding residue
(residue number reindexed from 1)		H250 P323 D345 T346 T347 K350 N382 Y383 K390
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4rvf, PDBe:4rvf, PDBj:4rvf
PDBsum4rvf
PubMed25587924
UniProtQ194Q4

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