Structure of PDB 6jur Chain F Binding Site BS04

Receptor Information
>6jur Chain F (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]
MTKWVLHVDLDQFYASVELRRRPDLRGQPVIVGGSGDPSEPRKVVTCASY
EAREFGVHAGMPLRAAARRCPDATFLPSDPAAYDEASEQVMGLLRDLGHP
LEVWGWDEAYLGADLPDESDPVEVAERIRTVVAAETGLSCSVGISDNKQR
AKVATGFAKPAGIYVLTEANWMTVMGDRPPDALWGVGPKTTKKLAAMGIT
TVADLAVTDPSVLTTAFGPSTGLWLLLLAKGGGDTEVSSEPWVPRSRSHV
VTFPQDLTERREMDSAVRDLALQTLAEIVEQGRIVTRVAVTVRTSTFYTR
TKIRKLPAPSTDAGQIVDTALAVLDQFELDRPVRLLGVRLELAMDDV
Ligand information
Ligand ID2TM
InChIInChI=1S/C10H18N3O13P3/c11-6-1-2-13(10(16)12-6)9-8(15)7(14)5(25-9)3-24-27(17,18)4-28(19,20)26-29(21,22)23/h1-2,5,7-9,14-15H,3-4H2,(H,17,18)(H,19,20)(H2,11,12,16)(H2,21,22,23)/t5-,7-,8-,9-/m1/s1
InChIKeySTGUOVSTMBLHFT-ZOQUXTDFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O
CACTVS 3.385NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O
CACTVS 3.385NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
FormulaC10 H18 N3 O13 P3
Name5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]cytidine;
CMPcPP
ChEMBL
DrugBank
ZINCZINC000098208273
PDB chain6jur Chain F Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jur A polar filter in DNA polymerases prevents ribonucleotide incorporation.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		Q12 Y14 T46 R53 D107 K159
Binding residue
(residue number reindexed from 1)		Q12 Y14 T46 R53 D107 K159
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:6jur, PDBe:6jur, PDBj:6jur
PDBsum6jur
PubMed31544946
UniProtA0QR77

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