Structure of PDB 4iqw Chain A Binding Site BS02

Receptor Information
>4iqw Chain A (length=357) 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
TSPEATEDEEQQLLHKVTDFWKQQGLLLYCDILESTFEKFKQPSRKDAAD
HFQKCFLILKLDHGRVHSEKEGKGWKAIRVDLVMCPYDRRAFALLGWTGS
RQFERDLRRYATHERKMMLDNHALYDRTKRVFLEAESEEEIFAHLGLDYI
EPWERNA
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 chain4iqw 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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PDB4iqw 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)		R336 D399 W450 S453 R454 Q455 A510
Binding residue
(residue number reindexed from 1)		R188 D250 W297 S300 R301 Q302 A357
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D343 D345 D434
Catalytic site (residue number reindexed from 1) D195 D197 D281
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4iqw, PDBe:4iqw, PDBj:4iqw
PDBsum4iqw
PubMed23968551
UniProtP09838|TDT_MOUSE DNA nucleotidylexotransferase (Gene Name=Dntt)

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