Structure of PDB 4iqt Chain A Binding Site BS01

Receptor Information
>4iqt Chain A (length=356) 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
TSPEATEDEEQQLLHKVTDFWKQQGLLLYCDILESTFEKFKQPSRDALDH
FQKCFLILKLDHGRVHSEKEGKGWKAIRVDLVMCPYDRRAFALLGWTGSR
QFERDLRRYATHERKMMLDNHALYDRTKRVFLEAESEEEIFAHLGLDYIE
PWERNA
Ligand information
Ligand ID1FO
InChIInChI=1S/C17H12FNO5/c18-12-3-1-2-10(6-12)16(22)11-7-13(19-9-11)4-5-14(20)8-15(21)17(23)24/h1-9,19,21H,(H,23,24)/b5-4+,15-8-
InChIKeyWQEAOCAOIXLGFY-OQLOTXMNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)C(=O)c2cc([nH]c2)C=CC(=O)C=C(C(=O)O)O
CACTVS 3.370OC(=O)C(/O)=C/C(=O)\C=C\c1[nH]cc(c1)C(=O)c2cccc(F)c2
ACDLabs 12.01O=C(c1cc(/C=C/C(=O)\C=C(/O)C(=O)O)nc1)c2cccc(F)c2
CACTVS 3.370OC(=O)C(O)=CC(=O)C=Cc1[nH]cc(c1)C(=O)c2cccc(F)c2
FormulaC17 H12 F N O5
Name6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
ChEMBL
DrugBank
ZINCZINC000103521901
PDB chain4iqt Chain A Residue 601 [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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PDB4iqt New nucleotide-competitive non-nucleoside inhibitors of terminal deoxynucleotidyl transferase: discovery, characterization, and crystal structure in complex with the target.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		M192 T331 G332 G333 F334 R336 D343 D345 S453 R454 Q455 R458
Binding residue
(residue number reindexed from 1)		M44 T183 G184 G185 F186 R188 D195 D197 S299 R300 Q301 R304
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.11,IC50=0.78uM
Enzymatic activity
Catalytic site (original residue number in PDB) D343 D345 D434
Catalytic site (residue number reindexed from 1) D195 D197 D280
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:4iqt, PDBe:4iqt, PDBj:4iqt
PDBsum4iqt
PubMed23968551
UniProtP09838|TDT_MOUSE DNA nucleotidylexotransferase (Gene Name=Dntt)

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