Structure of PDB 4iqv Chain A Binding Site BS02

Receptor Information
>4iqv Chain A (length=359) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKISQYACQRRTTLNNYNQLFTDALDILAENDELRENEGSCLAFMRASSV
LKSLPFPITSMKDTEGIPCLGDKVKSIIEGIIEDGESSEAKAVLNDERYK
SFKLFTSVFGVGLKTAEKWFRMGFRTLSKIQSDKSLRFTQMQKAGFLYYE
DLVSCVNRPEAEAVSMLVKEAVVTFLPDALVTMTGGFRRGKMTGHDVDFL
ITSPEATEDEEQQLLHKVTDFWKQQGLLLYCDILESTFEKFKQPSRKVDA
ADHFQKCFLILKLDHGRVHSEKEGKGWKAIRVDLVMCPYDRRAFALLGWT
GSRQFERDLRRYATHERKMMLDNHALYDRTKRVFLEAESEEEIFAHLGLD
YIEPWERNA
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 chain4iqv Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4iqv New nucleotide-competitive non-nucleoside inhibitors of terminal deoxynucleotidyl transferase: discovery, characterization, and crystal structure in complex with the target.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		M192 T331 G332 G333 F334 R336 D343 D345 S453 R454 Q455
Binding residue
(residue number reindexed from 1)		M45 T184 G185 G186 F187 R189 D196 D198 S302 R303 Q304
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D343 D345 D434
Catalytic site (residue number reindexed from 1) D196 D198 D283
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:4iqv, PDBe:4iqv, PDBj:4iqv
PDBsum4iqv
PubMed23968551
UniProtP09838|TDT_MOUSE DNA nucleotidylexotransferase (Gene Name=Dntt)

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