Structure of PDB 4iqu Chain A Binding Site BS01

Receptor Information
>4iqu Chain A (length=358) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KISQYACQRRTTLNNYNQLFTDALDILAENDELRENEGSCLAFMRASSVL
KSLPFPITSMKDTEGIPCLGDKVKSIIEGIIEDGESSEAKAVLNDERYKS
FKLFTSVFGVGLKTAEKWFRMGFRTLSKIQSDKSLRFTQMQKAGFLYYED
LVSCVNRPEAEAVSMLVKEAVVTFLPDALVTMTGGFRRGKMTGHDVDFLI
TSPEATEDEEQQLLHKVTDFWKQQGLLLYCDILESTFEKFKQPSRKVDAL
DHFQKCFLILKLDHGRVHSEKEGKGWKAIRVDLVMCPYDRRAFALLGWTG
SRQFERDLRRYATHERKMMLDNHALYDRTKRVFLEAESEEEIFAHLGLDY
IEPWERNA
Ligand information
Ligand ID1FQ
InChIInChI=1S/C17H12FNO5/c18-12-3-1-10(2-4-12)16(22)11-7-13(19-9-11)5-6-14(20)8-15(21)17(23)24/h1-9,19,21H,(H,23,24)/b6-5+,15-8-
InChIKeyXOINLIFLBUUBGT-RSIRFQHMSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)C(/O)=C/C(=O)\C=C\c1[nH]cc(c1)C(=O)c2ccc(F)cc2
CACTVS 3.370OC(=O)C(O)=CC(=O)C=Cc1[nH]cc(c1)C(=O)c2ccc(F)cc2
ACDLabs 12.01O=C(c1cc(/C=C/C(=O)\C=C(/O)C(=O)O)nc1)c2ccc(F)cc2
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)c2cc([nH]c2)/C=C/C(=O)/C=C(/C(=O)O)\O)F
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)c2cc([nH]c2)C=CC(=O)C=C(C(=O)O)O)F
FormulaC17 H12 F N O5
Name(2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
ChEMBL
DrugBank
ZINCZINC000103521905
PDB chain4iqu Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4iqu New nucleotide-competitive non-nucleoside inhibitors of terminal deoxynucleotidyl transferase: discovery, characterization, and crystal structure in complex with the target.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R336 W450 S453 R454 Q455 A510
Binding residue
(residue number reindexed from 1)		R188 W298 S301 R302 Q303 A358
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.24,IC50=0.58uM
Enzymatic activity
Catalytic site (original residue number in PDB) D343 D345 D434
Catalytic site (residue number reindexed from 1) D195 D197 D282
Enzyme Commision number 2.7.7.31: DNA nucleotidylexotransferase.
3.1.11.-
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003887 DNA-directed DNA polymerase activity
GO:0016779 nucleotidyltransferase activity
GO:0034061 DNA polymerase activity
Biological Process
GO:0006281 DNA repair

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4iqu, PDBe:4iqu, PDBj:4iqu
PDBsum4iqu
PubMed23968551
UniProtP09838|TDT_MOUSE DNA nucleotidylexotransferase (Gene Name=Dntt)

[Back to BioLiP]