Structure of PDB 6pvd Chain A Binding Site BS01

Receptor Information
>6pvd Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRTHSLRYFRLGVSDPIHGVPEFISVGYVDSHPITTYDSVTRQKEPRAPW
MAENLAPDHWERYTQLLRGWQQMFKVELKRLQRHYNHSGSHTYQRMIGCE
LLEDGSTTGFLQYAYDGQDFLIFNKDTLSWLAVDNVAHTIKQAWEANQHE
LLYQKNWLEEECIAWLKRFLEYGKDTLQRTEPPLVRVNRKTALFCKAHGF
YPPEIYMTWMKNGEEIVQEIDYGDILPSGDGTYQAWASIELDPQSSNLYS
CHVEHSGVHMVLQVP
Ligand information
Ligand IDN18
InChIInChI=1S/C9H11N3O5/c1-17-7(14)2-3-10-8(15)5-4-6(13)12-9(16)11-5/h4H,2-3H2,1H3,(H,10,15)(H2,11,12,13,16)
InChIKeyOQKCUQQTEDLJJP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		COC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1
ACDLabs 12.01N(CCC(OC)=O)C(C=1NC(=O)NC(C=1)=O)=O
FormulaC9 H11 N3 O5
Namemethyl N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alaninate
ChEMBL
DrugBank
ZINC
PDB chain6pvd Chain A Residue 301 [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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PDB6pvd Ligand-dependent downregulation of MR1 cell surface expression.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		Y7 R9 S24 K43 W69 R94 Y152 W156
Binding residue
(residue number reindexed from 1)		Y8 R10 S25 K44 W70 R95 Y153 W157
Annotation score1
Binding affinityMOAD: Kd=200uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6pvd, PDBe:6pvd, PDBj:6pvd
PDBsum6pvd
PubMed32341160
UniProtQ95460|HMR1_HUMAN Major histocompatibility complex class I-related gene protein (Gene Name=MR1)

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