Structure of PDB 6noj Chain B Binding Site BS01

Receptor Information
>6noj Chain B (length=126) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFTVTVPKDLYVVEYGSNMTIECKFPVEKQLDLAALIVYWEMEDKNIIQF
VHGEEDLKTQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMIS
YGGADYKRITVKVNAPYAAALHHHHH
Ligand information
Ligand IDKW7
InChIInChI=1S/C12H11FN2O2/c1-17-12(16)11-10(14)8(6-15-11)7-4-2-3-5-9(7)13/h2-6,15H,14H2,1H3
InChIKeyGWTUPBOJWRLEIN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)c1[nH]cc(c1N)c2ccccc2F
ACDLabs 12.01c2c(c1cnc(C(=O)OC)c1N)c(F)ccc2
OpenEye OEToolkits 2.0.6COC(=O)c1c(c(c[nH]1)c2ccccc2F)N
FormulaC12 H11 F N2 O2
Namemethyl 3-amino-4-(2-fluorophenyl)-1H-pyrrole-2-carboxylate
ChEMBLCHEMBL4445079
DrugBank
ZINCZINC000035462734
PDB chain6noj Chain A Residue 400 [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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PDB6noj Fragment-based screening of programmed death ligand 1 (PD-L1).
Resolution2.33 Å
Binding residue
(original residue number in PDB)
Y56 M115 I116 A121 D122
Binding residue
(residue number reindexed from 1)
Y39 M98 I99 A104 D105
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6noj, PDBe:6noj, PDBj:6noj
PDBsum6noj
PubMed30728114
UniProtQ9NZQ7|PD1L1_HUMAN Programmed cell death 1 ligand 1 (Gene Name=CD274)

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