Structure of PDB 6ywz Chain B Binding Site BS02

Receptor Information
>6ywz Chain B (length=109) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLGSDYIIKEKTVLLQKKDSEGFGFVLRGAKAQTPIEEFTPTPAFPALQ
YLESVDEGGVAWRAGLRMGDFLIEVNGQNVVKVGHRQVVNMIRQGGNTLM
VKVVMVTRH
Ligand information
Ligand IDTHR
InChIInChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
InChIKeyAYFVYJQAPQTCCC-GBXIJSLDSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)C(O)C
OpenEye OEToolkits 1.5.0CC(C(C(=O)O)N)O
CACTVS 3.341C[CH](O)[CH](N)C(O)=O
CACTVS 3.341C[C@@H](O)[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](C(=O)O)N)O
FormulaC4 H9 N O3
NameTHREONINE
ChEMBLCHEMBL291747
DrugBankDB00156
ZINCZINC000000895103
PDB chain6ywz Chain B Residue 803 [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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PDB6ywz Identification of beta-strand mediated protein-protein interaction inhibitors using ligand-directed fragment ligation.
Resolution2.12 Å
Binding residue
(original residue number in PDB)
V677 L678 H735
Binding residue
(residue number reindexed from 1)
V27 L28 H85
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6ywz, PDBe:6ywz, PDBj:6ywz
PDBsum6ywz
PubMed34163995
UniProtQ9Y566|SHAN1_HUMAN SH3 and multiple ankyrin repeat domains protein 1 (Gene Name=SHANK1)

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