Structure of PDB 6e53 Chain A Binding Site BS04

Receptor Information
>6e53 Chain A (length=596) Species: 7070 (Tribolium castaneum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVHYYRLSLKSRQKAPKIVNSKYNSILNIALKNFRLCKKHKTKKPVQILA
LLQEIIPKSYFGTTTNLKRFYKVVEKILTQSSFECIHLSVLHKCYDYDAI
PWLQNVEPNLRPKLLLKHNLFLLDNIVKPIIAFYYKPIKTLNGHEIKFIR
KEEYISFESKVFHKLKKMKYLVEVQDEVKPRGVLNIIPKQDNFRAIVSIF
PDSARKPFFKLLTSKIYKVLEEKYKTSGSLYTCWSEFTQKTQGQIYGIKV
DIRDAYGNVKIPVLCKLIQSIPTHLLDSEKKNFIVDHISNQFVAFRRKIY
KWNHGLLQGDPLSGCLCELYMAFMDRLYFSNLDKDAFIHRTVDDYFFCSP
HPHKVYDFELLIKGVYQVNPTKTRTNLPTHRHPQDEIPYCGKIFNLTTRQ
VRTLYKLPPNYEIRHKFKLWNFNNQISDDNPARFLQKAMDFPFICNSFTK
FEFNTVFNDQRTVFANFYDAMICVAYKFDAAMMALRTSFLVNDFGFIWLV
LSSTVRAYASRAFKKIVTYKGGKYRKVTFQCLKSIAWRAFLAVLKRRTEI
YKGLIDRIKSREKLTMKFHDGEVDASYFCKLPEKFRFVKINRKASI
Ligand information
Ligand IDHUV
InChIInChI=1S/C15H20NO14P3/c1-26-15(18)10-2-3-11-9(6-10)4-5-16(11)14-7-12(17)13(28-14)8-27-32(22,23)30-33(24,25)29-31(19,20)21/h2-6,12-14,17H,7-8H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)/t12-,13+,14-/m0/s1
InChIKeyQKUDYNPYMMJGEH-MJBXVCDLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)c1ccc2n(ccc2c1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 2.0.6COC(=O)c1ccc2c(c1)ccn2C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
ACDLabs 12.01O=C(c3ccc1c(ccn1C2CC(C(O2)COP(=O)(O)OP(O)(=O)OP(O)(=O)O)O)c3)OC
OpenEye OEToolkits 2.0.6COC(=O)c1ccc2c(c1)ccn2[C@@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.385COC(=O)c1ccc2n(ccc2c1)[C@@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
FormulaC15 H20 N O14 P3
Namemethyl 1-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-D-erythro-pentofuranosyl}-1H-indole-5-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain6e53 Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6e53 A non-natural nucleotide uses a specific pocket to selectively inhibit telomerase activity.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L141 K189 R194 I196 D251 I252 D254 Y256 Q308 D343 K372
Binding residue
(residue number reindexed from 1)		L141 K189 R194 I196 D251 I252 D254 Y256 Q308 D343 K372
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.49: RNA-directed DNA polymerase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003964 RNA-directed DNA polymerase activity
GO:0046872 metal ion binding
Biological Process
GO:0006278 RNA-templated DNA biosynthetic process
GO:0071897 DNA biosynthetic process
Cellular Component
GO:0000781 chromosome, telomeric region
GO:0005634 nucleus
GO:0005694 chromosome
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6e53, PDBe:6e53, PDBj:6e53
PDBsum6e53
PubMed30951520
UniProtQ0QHL8

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