Structure of PDB 8cew Chain A Binding Site BS02

Receptor Information
>8cew Chain A (length=341) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TCPFYKKIPGTGFTVDAFQYGVVEGCTAYFLTHFHSDHYAGLSKHFTFPV
YCSEITGNLLKNKLHVQEQYIHPLPLDTECIVNGVKVVLLDANHCPGAVM
ILFYLPNGTVILHTGDFRADPSMERSLLADQKVHMLYLDTTYCSPEYTFP
SQQEVIRFAINTAFEAVTLNPHALVVCGTYSIGKEKVFLAIADVLGSKVG
MSQEKYKTLQCLNIPEINSLITTDMCSSLVHLLPMMQINFKGLQSHLKKC
GGKYNQILAFRPTGWTHSNKFTRIADVIPQTKGNISIYGIPYSEHSSYLE
MKRFVQWLKPQKIIPTVNVGTWKSRSTMEKYFREWKLEAGY
Ligand information
Ligand IDUFI
InChIInChI=1S/C13H9NO4/c1-18-10-6-5-9-11-7(10)3-2-4-8(11)12(15)14(17)13(9)16/h2-6,17H,1H3
InChIKeyJNZJPCRGQNFNFC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc2c3c1cccc3C(=O)N(C2=O)O
CACTVS 3.385COc1ccc2C(=O)N(O)C(=O)c3cccc1c23
FormulaC13 H9 N O4
Name6-methoxy-2-oxidanyl-benzo[de]isoquinoline-1,3-dione
ChEMBL
DrugBank
ZINC
PDB chain8cew Chain A Residue 1104 [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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PDB8cew Crystal structure of human DNA cross-link repair 1A in complex with N-hydroxyimide inhibitor H1
Resolution1.53 Å
Binding residue
(original residue number in PDB)		H734 D736 H737 H793 D815 Y879
Binding residue
(residue number reindexed from 1)		H35 D37 H38 H94 D116 Y180
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.2.6: beta-lactamase.
External links
PDB RCSB:8cew, PDBe:8cew, PDBj:8cew
PDBsum8cew
PubMed38817593
UniProtQ6PJP8|DCR1A_HUMAN DNA cross-link repair 1A protein (Gene Name=DCLRE1A)

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