Structure of PDB 8cg9 Chain A Binding Site BS02

Receptor Information
>8cg9 Chain A (length=331) 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
GGKYNQILAFRPTGWTVIPQTKGNISIYGIPYSEHSSYLEMKRFVQWLKP
QKIIPTVNVGTWKSRSTMEKYFREWKLEAGY
Ligand information
Ligand IDR3Z
InChIInChI=1S/C15H12N2O5S/c18-14-13-10(5-6-23-13)16(15(19)17(14)20)7-9-8-21-11-3-1-2-4-12(11)22-9/h1-6,9,20H,7-8H2/t9-/m0/s1
InChIKeyMXQGCMQXTPTJJT-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385ON1C(=O)N(C[C@H]2COc3ccccc3O2)c4ccsc4C1=O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)OC[C@@H](O2)CN3c4ccsc4C(=O)N(C3=O)O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)OCC(O2)CN3c4ccsc4C(=O)N(C3=O)O
CACTVS 3.385ON1C(=O)N(C[CH]2COc3ccccc3O2)c4ccsc4C1=O
ACDLabs 12.01c1ccc2c(c1)OCC(O2)CN4c3ccsc3C(=O)N(C4=O)O
FormulaC15 H12 N2 O5 S
Name1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
ChEMBL
DrugBank
ZINCZINC000028362671
PDB chain8cg9 Chain A Residue 1103 [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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PDB8cg9 Crystal structure of human DNA cross-link repair 1A in complex with a cyclic N-hydroxyurea inhibitor
Resolution1.68 Å
Binding residue
(original residue number in PDB)		H734 S735 D736 H737 H793 D815
Binding residue
(residue number reindexed from 1)		H35 S36 D37 H38 H94 D116
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.2.6: beta-lactamase.
External links
PDB RCSB:8cg9, PDBe:8cg9, PDBj:8cg9
PDBsum8cg9
PubMed38817593
UniProtQ6PJP8|DCR1A_HUMAN DNA cross-link repair 1A protein (Gene Name=DCLRE1A)

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