Structure of PDB 4x0p Chain B Binding Site BS04

Receptor Information
>4x0p Chain B (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 IDDDS
InChIInChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
InChIKeyOAKPWEUQDVLTCN-NKWVEPMBSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[C@H]3CC[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3CC[C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3CCC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N
FormulaC10 H16 N5 O11 P3
Name2',3'-dideoxyadenosine triphosphate
ChEMBLCHEMBL1383
DrugBankDB02189
ZINCZINC000012501706
PDB chain4x0p Chain B 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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PDB4x0p Human DNA polymerase theta grasps the primer terminus to mediate DNA repair.
Resolution3.911 Å
Binding residue
(original residue number in PDB)		D2330 Y2331 Q2333 E2335 F2359 R2379 K2383 Y2387 D2540
Binding residue
(residue number reindexed from 1)		D379 Y380 Q382 E384 F408 R428 K432 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:4x0p, PDBe:4x0p, PDBj:4x0p
PDBsum4x0p
PubMed25775267
UniProtO75417|DPOLQ_HUMAN DNA polymerase theta (Gene Name=POLQ)

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