Structure of PDB 8t5m Chain A Binding Site BS01

Receptor Information
>8t5m Chain A (length=463) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRLPSPEVYRFVVKDSEENIVFEDNLQSRSGIPIIKGGTVVKLIERLTYH
MYADPNFVRTFLTTYRSFCKPQELLSLLIERFEIPEPEPTDASADLKRFR
KEYVQPVQLRILNVFRHWVEHHFYDFERDLYLLERLESFISSVRGKAMKK
WVESIAKIIRRKKQAQANITFESPPPPIEWHISKPGHIETFDLMTLHPIE
IARQLTLLESDLYRKVQPSELVGSVWTKEDKEINSPNLLKMIRHTTNLTL
WFEKCIVEAENFEERVAVLSRIIEILQVFQDLNNFNGVLEIVSAVNSVSV
YRLDHTFEALQERKRKILDEAVELSQDHFKKYLVKLKSINPPCVPFFGIY
LTNILKTEEGNNDFLTRHGKDLINFSKRRKVAEITGEIQQYQNQPYCLRI
EPDMRRFFENLNPMGSASEKEFTDYLFNKSLEIEPRNPKQPPRFPRKSTF
SLKSPGIRPNTGR
Ligand information
Ligand IDYIF
InChIInChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1
InChIKeyIOVGROKTTNBUGK-SJCJKPOMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(c1ccc(cc1)O)O)NCCc2ccc(cc2)O
OpenEye OEToolkits 2.0.7C[C@@H]([C@@H](c1ccc(cc1)O)O)NCCc2ccc(cc2)O
CACTVS 3.385C[CH](NCCc1ccc(O)cc1)[CH](O)c2ccc(O)cc2
CACTVS 3.385C[C@H](NCCc1ccc(O)cc1)[C@H](O)c2ccc(O)cc2
ACDLabs 12.01OC(c1ccc(O)cc1)C(C)NCCc1ccc(O)cc1
FormulaC17 H21 N O3
Name4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol
ChEMBLCHEMBL785
DrugBank
ZINCZINC000000057480
PDB chain8t5m Chain A Residue 1107 [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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PDB8t5m Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		Y882 D885 F888 R896 D900
Binding residue
(residue number reindexed from 1)		Y301 D304 F307 R315 D319
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005085 guanyl-nucleotide exchange factor activity
Biological Process
GO:0007264 small GTPase-mediated signal transduction

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Molecular Function
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Biological Process
External links
PDB RCSB:8t5m, PDBe:8t5m, PDBj:8t5m
PDBsum8t5m
PubMed38156904
UniProtQ07890|SOS2_HUMAN Son of sevenless homolog 2 (Gene Name=SOS2)

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