Structure of PDB 7zx1 Chain AAA Binding Site BS04

Receptor Information
>7zx1 Chain AAA (length=639) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLSIIDVASDQNLFQTFIKEWRCKKRFSISLACEKIIRDDGFPIKGCDDT
LVVGLAVCWGGRDAYYFSLQKEQPPSLDPSLTLKDRMWYLQSCLRKESDK
ECSVVIYDFIQSYKILLLSCGISLEQSYEDPKVACWLLDPDSQEPTLHSI
VTSFLPHELPLLEGMETSQGIQSLGLNAGSEHSGRYRASVESILIFNSMN
QLNSLLQKENLQDVFRKVEMPSQYCLALLELNGIGFSTAECESQKHIMQA
KLDAIETQAYQLAGHSFSFTSSDDIAEVLFLELKLPPFSTSKDVLNKLKA
LHPLPGLILEWRRITNAITKVVFPLQREKCLNPFLGMERIYPVSQSHTAT
GRITFTEPNIQNVPRDFEIKMGGMPFSISMRHAFVPFPGGSILAADYSQL
ELRILAHLSHDRRLIQVLNTGADVFRSIAAEWKMIEPESVGDDLRQQAKQ
ICYGIIYGMGAKSLGEQMGIKENDAACYIDSFKSRYTGINQFMTETVKNC
KRDGFVQTILGRRRYLPGIKDNNPYRKAHAERQAINTIVQGSAADIVKIA
TVNIQKQLETFHSTFKSHGHREGMLCPIRGGFFILQLHDELLYEVAEEDV
VQVAQIVKNEMESAVKLSVKLKVKVKIGASWGELKDFDV
Ligand information
Ligand IDK8I
InChIInChI=1S/C21H21F3N4O2/c1-12-5-4-6-14(9-12)27(3)20(30)18-17(29)7-8-28(18)19-15(11-25)16(21(22,23)24)10-13(2)26-19/h4-6,9-10,17-18,29H,7-8H2,1-3H3/t17-,18+/m1/s1
InChIKeyYHMDHAMZFMNMTF-MSOLQXFVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C(=O)[CH]1[CH](O)CCN1c2nc(C)cc(c2C#N)C(F)(F)F)c3cccc(C)c3
OpenEye OEToolkits 2.0.7Cc1cccc(c1)N(C)C(=O)[C@@H]2[C@@H](CCN2c3c(c(cc(n3)C)C(F)(F)F)C#N)O
CACTVS 3.385CN(C(=O)[C@@H]1[C@H](O)CCN1c2nc(C)cc(c2C#N)C(F)(F)F)c3cccc(C)c3
OpenEye OEToolkits 2.0.7Cc1cccc(c1)N(C)C(=O)C2C(CCN2c3c(c(cc(n3)C)C(F)(F)F)C#N)O
FormulaC21 H21 F3 N4 O2
Name(2~{S},3~{R})-1-[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]-~{N}-methyl-~{N}-(3-methylphenyl)-3-oxidanyl-pyrrolidine-2-carboxamide
ChEMBLCHEMBL5206992
DrugBank
ZINC
PDB chain7zx1 Chain AAA Residue 2603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7zx1 Discovery, Characterization, and Structure-Based Optimization of Small-Molecule In Vitro and In Vivo Probes for Human DNA Polymerase Theta.
Resolution2.829 Å
Binding residue
(original residue number in PDB)		V2358 I2362 E2365 I2389 Y2412 F2416 Y2420
Binding residue
(residue number reindexed from 1)		V424 I428 E431 I455 Y478 F482 Y486
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7zx1, PDBe:7zx1, PDBj:7zx1
PDBsum7zx1
PubMed36200480
UniProtO75417|DPOLQ_HUMAN DNA polymerase theta (Gene Name=POLQ)

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