Structure of PDB 4p4m Chain A Binding Site BS03

Receptor Information
>4p4m Chain A (length=270) Species: 5671 (Leishmania infantum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPKLKAIQELTQVHGFGPRAAAALFDREGIFTVDELLQKADSIPSLTDQQ
RVGIKYFYDINEKIPMQESVLHENYLREKCMEVLGKDFSILICGSYRRRH
PFSGDVDAILSRTLDAPPLSEPVAATGVLGHFVEFLESLKYLEATMAQGP
LKYMGMGRLPPRINTKVYKARRVDIRLIETKSVPTAMLTFTGSKNFNVIM
RQAAISKGYLLNEYGLFKLGTPEEARGKNAGEELGVPKDELEDKRVEVRS
EQDVFDVLGMPYAKPENRDP
Ligand information
Ligand IDD3T
InChIInChI=1S/C10H17N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
InChIKeyURGJWIFLBWJRMF-JGVFFNPUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CCC(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
CACTVS 3.341CC1=CN([C@H]2CC[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O
CACTVS 3.341CC1=CN([CH]2CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
FormulaC10 H17 N2 O13 P3
Name2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL566812
DrugBank
ZINCZINC000013519271
PDB chain4p4m Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4p4m Structures of the Leishmania infantum polymerase beta.
Resolution1.9185 Å
Binding residue
(original residue number in PDB)		G183 S184 R187 S192 G193 D194 D196 T286 K291 N294
Binding residue
(residue number reindexed from 1)		G94 S95 R98 S103 G104 D105 D107 T189 K194 N197
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D271
Catalytic site (residue number reindexed from 1) D174
Enzyme Commision number 2.7.7.7: DNA-directed DNA polymerase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003887 DNA-directed DNA polymerase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
GO:0034061 DNA polymerase activity
GO:0046872 metal ion binding
Biological Process
GO:0006259 DNA metabolic process
GO:0006281 DNA repair
GO:0006303 double-strand break repair via nonhomologous end joining
GO:0071897 DNA biosynthetic process
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4p4m, PDBe:4p4m, PDBj:4p4m
PDBsum4p4m
PubMed24666693
UniProtQ9U6N3

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