Structure of PDB 6ywz Chain B Binding Site BS02
Receptor Information
>6ywz Chain B (length=109) Species:
9606
(Homo sapiens) [
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GPLGSDYIIKEKTVLLQKKDSEGFGFVLRGAKAQTPIEEFTPTPAFPALQ
YLESVDEGGVAWRAGLRMGDFLIEVNGQNVVKVGHRQVVNMIRQGGNTLM
VKVVMVTRH
Ligand information
Ligand ID
THR
InChI
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
InChIKey
AYFVYJQAPQTCCC-GBXIJSLDSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=C(O)C(N)C(O)C
OpenEye OEToolkits 1.5.0
CC(C(C(=O)O)N)O
CACTVS 3.341
C[CH](O)[CH](N)C(O)=O
CACTVS 3.341
C[C@@H](O)[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0
C[C@H]([C@@H](C(=O)O)N)O
Formula
C4 H9 N O3
Name
THREONINE
ChEMBL
CHEMBL291747
DrugBank
DB00156
ZINC
ZINC000000895103
PDB chain
6ywz Chain B Residue 803 [
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Receptor-Ligand Complex Structure
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PDB
6ywz
Identification of beta-strand mediated protein-protein interaction inhibitors using ligand-directed fragment ligation.
Resolution
2.12 Å
Binding residue
(original residue number in PDB)
V677 L678 H735
Binding residue
(residue number reindexed from 1)
V27 L28 H85
Annotation score
4
Enzymatic activity
Enzyme Commision number
?
External links
PDB
RCSB:6ywz
,
PDBe:6ywz
,
PDBj:6ywz
PDBsum
6ywz
PubMed
34163995
UniProt
Q9Y566
|SHAN1_HUMAN SH3 and multiple ankyrin repeat domains protein 1 (Gene Name=SHANK1)
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