Structure of PDB 6w7l Chain A Binding Site BS01

Receptor Information
>6w7l Chain A (length=437) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPFQFYLTRVSGVKPKYNSGALHIKDILSPLFGTLVSSAQFNYCFDVDWL
VKQYPPEFRKKPILLVHGDKREAKAHLHAQAKPYENISLCQAKLDIAFGT
HHTKMMLLLYEEGLRVVIHTSNLIHADWHQKTQGIWLSPLYPRIADGTHK
SGESPTHFKADLISYLMAYNAPSLKEWIDVIHKHDLSETNVYLIGSTPGR
FQGSQKDNWGHFRLKKLLKDHASSMPNAESWPVVGQFSSVGSLGADESKW
LCSEFKESMLTLGKESSSVPLYLIYPSVENVRTSLEGYPAGGSLPYSIQT
AEKQNWLHSYFHKWSAETSGRSNAMPHIKTYMRPSPDFSKIAWFLVTSAN
LSKAAWGALEKNGTQLMIRSYELGVLFLPSAFGLDSFKVKQKFFAPMATF
PVPYDLPPELYGSKDRPWIWNIPYVKAPDTHGNMWVP
Ligand information
Ligand IDTGV
InChIInChI=1S/C20H14N4O4/c25-19(26)14-7-6-13(10-15(14)20(27)28)22-18-17(12-4-2-1-3-5-12)23-16-11-21-8-9-24(16)18/h1-11,22H,(H,25,26)(H,27,28)
InChIKeyDQITWSHGMZMNEP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c(n3ccncc3n2)Nc4ccc(c(c4)C(=O)O)C(=O)O
CACTVS 3.385OC(=O)c1ccc(Nc2n3ccncc3nc2c4ccccc4)cc1C(O)=O
ACDLabs 12.01c2(c(n1ccncc1n2)Nc3cc(C(O)=O)c(C(O)=O)cc3)c4ccccc4
FormulaC20 H14 N4 O4
Name4-[(2-phenylimidazo[1,2-a]pyrazin-3-yl)amino]benzene-1,2-dicarboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain6w7l Chain A Residue 701 [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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PDB6w7l Small molecule microarray identifies inhibitors of tyrosyl-DNA phosphodiesterase 1 that simultaneously access the catalytic pocket and two substrate binding sites
Resolution1.856 Å
Binding residue
(original residue number in PDB)		Y204 T261 H263 K265 P461 H493 K495 N516
Binding residue
(residue number reindexed from 1)		Y43 T100 H102 K104 P295 H327 K329 N350
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.4.-
Gene Ontology
Molecular Function
GO:0008081 phosphoric diester hydrolase activity
Biological Process
GO:0006281 DNA repair
Cellular Component
GO:0005634 nucleus

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6w7l, PDBe:6w7l, PDBj:6w7l
PDBsum6w7l
PubMed
UniProtQ9NUW8|TYDP1_HUMAN Tyrosyl-DNA phosphodiesterase 1 (Gene Name=TDP1)

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