Structure of PDB 4tqs Chain B Binding Site BS06

Receptor Information
>4tqs Chain B (length=343) Species: 273057 (Saccharolobus solfataricus P2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMIVLFVDFDYFYAQVEEVLNPSLKGKPVVVCVFSGRFEDSGAVATANYE
ARKFGVKAGIPIVEAKKILPNAVYLPMRKEVYQQVSSRIMNLLREYSEKI
EIASIDEAYLDISDKVRDYREAYNLGLEIKNKILEKEKITVTVGISKNKV
FAKIAADMAKPNGIKVIDDEEVKRLIRELDIADVPGIGNITAEKLKKLGI
NKLVDTLSIEFDKLKGMIGEAKAKYLISLARDEYNEPIRTRVRKSIGRIV
TMKRNSRNLEEIKPYLFRAIEESYYKLDKRIPKAIHVVAVTEDLDIVSRG
RTFPHGISKETAYSESVKLLQKILEEDERKIRRIGVRFSKFIE
Ligand information
Ligand IDDOC
InChIInChI=1S/C9H14N3O6P/c10-7-3-4-12(9(13)11-7)8-2-1-6(18-8)5-17-19(14,15)16/h3-4,6,8H,1-2,5H2,(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1
InChIKeyRAJMXAZJKUGYGW-POYBYMJQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C[C@@H](O[C@@H]1COP(=O)(O)O)N2C=CC(=NC2=O)N
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2CC[CH](CO[P](O)(O)=O)O2
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@H]2CC[C@@H](CO[P](O)(O)=O)O2
OpenEye OEToolkits 1.5.0C1CC(OC1COP(=O)(O)O)N2C=CC(=NC2=O)N
ACDLabs 10.04O=C1N=C(N)C=CN1C2OC(CC2)COP(=O)(O)O
FormulaC9 H14 N3 O6 P
Name2',3'-DIDEOXYCYTIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL1232305
DrugBankDB02883
ZINCZINC000001611080
PDB chain4tqs Chain C Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4tqs Kinetic and Structural Mechanisms of (5'S)-8,5'-Cyclo-2'-deoxyguanosine-Induced DNA Replication Stalling.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		E106 K152
Binding residue
(residue number reindexed from 1)		E107 K153
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:0042276 error-prone translesion synthesis
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4tqs, PDBe:4tqs, PDBj:4tqs
PDBsum4tqs
PubMed25569151
UniProtQ97W02|DPO4_SACS2 DNA polymerase IV (Gene Name=dbh)

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