Structure of PDB 8c8b Chain A Binding Site BS01

Receptor Information
>8c8b 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 IDU1L
InChIInChI=1S/C15H17N5O3/c1-3-8-16-15(22)13-18-11-7-5-4-6-10(11)12(19-13)17-9(2)14(21)20-23/h3-7,9,23H,1,8H2,2H3,(H,16,22)(H,20,21)(H,17,18,19)/t9-/m0/s1
InChIKeyISWZNEONBBEJIZ-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H](Nc1nc(nc2ccccc12)C(=O)NCC=C)C(=O)NO
CACTVS 3.385C[CH](Nc1nc(nc2ccccc12)C(=O)NCC=C)C(=O)NO
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)NO)Nc1c2ccccc2nc(n1)C(=O)NCC=C
OpenEye OEToolkits 2.0.7CC(C(=O)NO)Nc1c2ccccc2nc(n1)C(=O)NCC=C
FormulaC15 H17 N5 O3
Name4-[[(2~{S})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-~{N}-prop-2-enyl-quinazoline-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8c8b 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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PDB8c8b Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 21).
Resolution1.46 Å
Binding residue
(original residue number in PDB)		H734 S735 D736 H737 H793
Binding residue
(residue number reindexed from 1)		H35 S36 D37 H38 H94
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.2.6: beta-lactamase.
External links
PDB RCSB:8c8b, PDBe:8c8b, PDBj:8c8b
PDBsum8c8b
PubMed38817593
UniProtQ6PJP8|DCR1A_HUMAN DNA cross-link repair 1A protein (Gene Name=DCLRE1A)

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