Structure of PDB 6jun Chain A Binding Site BS05

Receptor Information
>6jun Chain A (length=347) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTKWVLHVDLDQFYASVELRRRPDLRGQPVIVGGSGDPSEPRKVVTTASY
EAREFGVHAGMPLRAAARRCPDATFLPSDPAAYDEASEQVMGLLRDLGHP
LEVWGWDEAYLGADLPDESDPVEVAERIRTVVAAETGLSCSVGISDNKQR
AKVATGFAKPAGIYVLTEANWMTVMGDRPPDALWGVGPKTTKKLAAMGIT
TVADLAVTDPSVLTTAFGPSTGLWLLLLAKGGGDTEVSSEPWVPRSRSHV
VTFPQDLTERREMDSAVRDLALQTLAEIVEQGRIVTRVAVTVRTSTFYTR
TKIRKLPAPSTDAGQIVDTALAVLDQFELDRPVRLLGVRLELAMDDV
Ligand information
Ligand ID0KX
InChIInChI=1S/C9H17N4O12P3/c10-7-1-2-13(9(15)11-7)8-3-5(14)6(24-8)4-23-26(16,17)12-27(18,19)25-28(20,21)22/h1-2,5-6,8,14H,3-4H2,(H2,10,11,15)(H2,20,21,22)(H3,12,16,17,18,19)/t5-,6+,8+/m0/s1
InChIKeySTYMTWKSQLVXJN-SHYZEUOFSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O2
CACTVS 3.370NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.6C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O
OpenEye OEToolkits 1.7.6C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O
FormulaC9 H17 N4 O12 P3
Name2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine
ChEMBL
DrugBank
ZINCZINC000032016790
PDB chain6jun Chain A Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jun A polar filter in DNA polymerases prevents ribonucleotide incorporation.
Resolution2.51 Å
Binding residue
(original residue number in PDB)		D9 Q12 Y14 T47 Y50 R53 A59 D107
Binding residue
(residue number reindexed from 1)		D9 Q12 Y14 T47 Y50 R53 A59 D107
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.7: DNA-directed DNA polymerase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003677 DNA binding
GO:0003684 damaged DNA binding
GO:0003887 DNA-directed DNA polymerase activity
GO:0046872 metal ion binding
Biological Process
GO:0006260 DNA replication
GO:0006261 DNA-templated DNA replication
GO:0006281 DNA repair
GO:0006974 DNA damage response
GO:0009432 SOS response
GO:0042276 error-prone translesion synthesis
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6jun, PDBe:6jun, PDBj:6jun
PDBsum6jun
PubMed31544946
UniProtA0QR77

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