Structure of PDB 4x0q Chain A Binding Site BS05

Receptor Information
>4x0q Chain A (length=625) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLSIIDVASDQNLFQTFIKEWRCKKRFSISLACEKIRDDTLVVGLAVCWG
GRDAYYFSLLDPSLTLKDRMWYLQSCLRKESDKECSVVIYDFIQSYKILL
LSCGISLEQSYEDPKVACWLLDPDSQEPTLHSIVTSFLPHELPLLEGMET
SQGIQSLGLNAGSEHSGRYRASVESILIFNSMNQLNSLLQKENLQDVFRK
VEMPSQYCLALLELNGIGFSTAECESQKHIMQAKLDAIETQAYQLAGHSF
SFTSSDDIAEVLFLELKLPPQFSTSKDVLNKLKALHPLPGLILEWRRITN
AITKVVFPLQREKCLNPFLGMERIYPVSQSHTATGRITFTEPNIQNVPRD
FEIKMGMPFSISMRHAFVPFPGGSILAADYSQLELRILAHLSHDRRLIQV
LNTGADVFRSIAAEWKMIEPESVGDDLRQQAKQICYGIIYGMGAKSLGEQ
MGIKENDAACYIDSFKSRYTGINQFMTETVKNCKRDGFVQTILGRRRYLP
GIKDNNPYRKAHAERQAINTIVQGSAADIVKIATVNIQKQLETFHSTFKS
HGHREGMLQSDCPIRGGFFILQLHDELLYEVAEEDVVQVAQIVKNEMESA
VKLSVKLKVKVKIGASWGELKDFDV
Ligand information
Ligand IDDG3
InChIInChI=1S/C10H16N5O12P3/c11-10-13-8-7(9(16)14-10)12-4-15(8)6-2-1-5(25-6)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h4-6H,1-3H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,16)/t5-,6+/m0/s1
InChIKeyHDRRAMINWIWTNU-NTSWFWBYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@H]3CC[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3CC[C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc2c(n1C3CCC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N
FormulaC10 H16 N5 O12 P3
Name2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL54224
DrugBank
ZINCZINC000013516810
PDB chain4x0q Chain A Residue 2604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4x0q Human DNA polymerase theta grasps the primer terminus to mediate DNA repair.
Resolution3.9 Å
Binding residue
(original residue number in PDB)		K2383 Q2384 Y2387 D2540
Binding residue
(residue number reindexed from 1)		K432 Q433 Y436 D575
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.49: RNA-directed DNA polymerase.
2.7.7.7: DNA-directed DNA polymerase.
3.6.4.12: DNA helicase.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0003677 DNA binding
GO:0003887 DNA-directed DNA polymerase activity
Biological Process
GO:0006260 DNA replication
GO:0006261 DNA-templated DNA replication

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4x0q, PDBe:4x0q, PDBj:4x0q
PDBsum4x0q
PubMed25775267
UniProtO75417|DPOLQ_HUMAN DNA polymerase theta (Gene Name=POLQ)

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