Structure of PDB 8cf0 Chain A Binding Site BS01

Receptor Information
>8cf0 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 IDUF3
InChIInChI=1S/C11H6ClN3O2/c12-5-1-2-7-6(3-5)9-8(4-13-7)14-10(16)11(17)15-9/h1-4H,(H,14,16)(H,15,17)
InChIKeyLKHRQOBJACQEBJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc2ncc3NC(=O)C(=O)Nc3c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)c3c(cn2)NC(=O)C(=O)N3
FormulaC11 H6 Cl N3 O2
Name9-chloranyl-1,4-dihydropyrazino[2,3-c]quinoline-2,3-dione
ChEMBL
DrugBank
ZINC
PDB chain8cf0 Chain A Residue 1102 [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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PDB8cf0 Crystal structure of human DNA cross-link repair 1A in complex with quinoxalinedione inhibitor H2
Resolution1.76 Å
Binding residue
(original residue number in PDB)		H734 D736 H737 H793 D815 Y841 H994
Binding residue
(residue number reindexed from 1)		H35 D37 H38 H94 D116 Y142 H295
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.2.6: beta-lactamase.
External links
PDB RCSB:8cf0, PDBe:8cf0, PDBj:8cf0
PDBsum8cf0
PubMed38817593
UniProtQ6PJP8|DCR1A_HUMAN DNA cross-link repair 1A protein (Gene Name=DCLRE1A)

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