Structure of PDB 6pvc Chain C Binding Site BS01

Receptor Information
>6pvc Chain C (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRTHSLRYFRLGVSDPIHGVPEFISVGYVDSHPITTYDSVTRQKEPRAPW
MAENLAPDHWERYTQLLRGWQQMFKVELKRLQRHYNHSGSHTYQRMIGCE
LLEDGSTTGFLQYAYDGQDFLIFNKDTLSWLAVDNVAHTIKQAWEANQHE
LLYQKNWLEEECIAWLKRFLEYGKDTLQRTEPPLVRVNRKETFPGVTALF
CKAHGFYPPEIYMTWMKNGEEIVQEIDYGDILPSGDGTYQAWASIELDNL
YSCHVEHSGVHMVLQVP
Ligand information
Ligand IDP1J
InChIInChI=1S/C8H9N3O5/c12-5-3-4(10-8(16)11-5)7(15)9-2-1-6(13)14/h3H,1-2H2,(H,9,15)(H,13,14)(H2,10,11,12,16)
InChIKeyHLVBXSGXJVQJGW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1
ACDLabs 12.01C(C(O)=O)CNC(C=1NC(=O)NC(C=1)=O)=O
OpenEye OEToolkits 2.0.7C1=C(NC(=O)NC1=O)C(=O)NCCC(=O)O
FormulaC8 H9 N3 O5
NameN-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alanine
ChEMBL
DrugBank
ZINCZINC000001087986
PDB chain6pvc Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6pvc Ligand-dependent downregulation of MR1 cell surface expression.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		Y7 R9 S24 K43 W69 R94 I96 Y152 W156
Binding residue
(residue number reindexed from 1)		Y8 R10 S25 K44 W70 R95 I97 Y153 W157
Annotation score1
Binding affinityMOAD: Kd=172uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6pvc, PDBe:6pvc, PDBj:6pvc
PDBsum6pvc
PubMed32341160
UniProtQ95460|HMR1_HUMAN Major histocompatibility complex class I-related gene protein (Gene Name=MR1)

[Back to BioLiP]