Structure of PDB 8c8d Chain A Binding Site BS01

Receptor Information
>8c8d Chain A (length=339) 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
GGKYNQILAFRPTGWTHSFTRIADVIPQTKGNISIYGIPYSEHSSYLEMK
RFVQWLKPQKIIPTVNVGTWKSRSTMEKYFREWKLEAGY
Ligand information
Ligand IDU2C
InChIInChI=1S/C17H17ClN4O3/c1-10(16(23)22-24)7-15-13-8-11(18)4-5-14(13)20-17(21-15)19-9-12-3-2-6-25-12/h2-6,8,10,24H,7,9H2,1H3,(H,22,23)(H,19,20,21)/t10-/m1/s1
InChIKeyKUFSBQCOICNILM-SNVBAGLBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](Cc1c2cc(ccc2nc(n1)NCc3ccco3)Cl)C(=O)NO
CACTVS 3.385C[CH](Cc1nc(NCc2occc2)nc3ccc(Cl)cc13)C(=O)NO
OpenEye OEToolkits 2.0.7CC(Cc1c2cc(ccc2nc(n1)NCc3ccco3)Cl)C(=O)NO
CACTVS 3.385C[C@H](Cc1nc(NCc2occc2)nc3ccc(Cl)cc13)C(=O)NO
FormulaC17 H17 Cl N4 O3
Name(2~{R})-3-[6-chloranyl-2-(furan-2-ylmethylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide
ChEMBL
DrugBank
ZINC
PDB chain8c8d Chain A Residue 1101 [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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PDB8c8d Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 44).
Resolution1.46 Å
Binding residue
(original residue number in PDB)		H734 D736 H737 H793 D815 H994
Binding residue
(residue number reindexed from 1)		H35 D37 H38 H94 D116 H293
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.2.6: beta-lactamase.
External links
PDB RCSB:8c8d, PDBe:8c8d, PDBj:8c8d
PDBsum8c8d
PubMed38817593
UniProtQ6PJP8|DCR1A_HUMAN DNA cross-link repair 1A protein (Gene Name=DCLRE1A)

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