Structure of PDB 6noj Chain B Binding Site BS01
Receptor Information
>6noj Chain B (length=126) Species:
9606
(Homo sapiens) [
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AFTVTVPKDLYVVEYGSNMTIECKFPVEKQLDLAALIVYWEMEDKNIIQF
VHGEEDLKTQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMIS
YGGADYKRITVKVNAPYAAALHHHHH
Ligand information
Ligand ID
KW7
InChI
InChI=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
InChIKey
GWTUPBOJWRLEIN-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.385
COC(=O)c1[nH]cc(c1N)c2ccccc2F
ACDLabs 12.01
c2c(c1cnc(C(=O)OC)c1N)c(F)ccc2
OpenEye OEToolkits 2.0.6
COC(=O)c1c(c(c[nH]1)c2ccccc2F)N
Formula
C12 H11 F N2 O2
Name
methyl 3-amino-4-(2-fluorophenyl)-1H-pyrrole-2-carboxylate
ChEMBL
CHEMBL4445079
DrugBank
ZINC
ZINC000035462734
PDB chain
6noj Chain A Residue 400 [
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Receptor-Ligand Complex Structure
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PDB
6noj
Fragment-based screening of programmed death ligand 1 (PD-L1).
Resolution
2.33 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 score
1
Enzymatic activity
Enzyme Commision number
?
External links
PDB
RCSB:6noj
,
PDBe:6noj
,
PDBj:6noj
PDBsum
6noj
PubMed
30728114
UniProt
Q9NZQ7
|PD1L1_HUMAN Programmed cell death 1 ligand 1 (Gene Name=CD274)
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