Structure of PDB 6yx1 Chain B Binding Site BS02

Receptor Information
>6yx1 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 chain6yx1 Chain B Residue 802 [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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PDB6yx1 Identification of beta-strand mediated protein-protein interaction inhibitors using ligand-directed fragment ligation.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V677 L678 H735 R736 V739
Binding residue
(residue number reindexed from 1)		V27 L28 H85 R86 V89
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6yx1, PDBe:6yx1, PDBj:6yx1
PDBsum6yx1
PubMed34163995
UniProtQ9Y566|SHAN1_HUMAN SH3 and multiple ankyrin repeat domains protein 1 (Gene Name=SHANK1)

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