Structure of PDB 8hu2 Chain A Binding Site BS01

Receptor Information
>8hu2 Chain A (length=162) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIREVILCKDQDGKIGLRLKSVDNGIFVQLVQANSPASLVGLRFGDQVLQ
INGENCAGWSSDKAHKVLKQAFGEKITMTIRDRPFERTVTMHKDSSGHVG
FIFKSGKITSIVKDSSAARNGLLTDHHICEINGQNVIGLKDAQIADILST
AGTVVTITIMPA
Ligand information
Ligand IDM8R
InChIInChI=1S/C22H19N3O5/c26-20-9-10-23-19(25-20)11-18(21(27)28)24-22(29)30-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,10,17-18H,9,11-12H2,(H,24,29)(H,27,28)/t18-/m0/s1
InChIKeySRYLOGZQEQKDOT-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)-c3ccccc3C2COC(=O)N[C@@H](CC4=NC(=O)CC=N4)C(=O)O
CACTVS 3.385OC(=O)[C@H](CC1=NC(=O)CC=N1)NC(=O)OCC2c3ccccc3c4ccccc24
OpenEye OEToolkits 2.0.7c1ccc2c(c1)-c3ccccc3C2COC(=O)NC(CC4=NC(=O)CC=N4)C(=O)O
CACTVS 3.385OC(=O)[CH](CC1=NC(=O)CC=N1)NC(=O)OCC2c3ccccc3c4ccccc24
FormulaC22 H19 N3 O5
Name(2~{S})-2-(9~{H}-fluoren-9-ylmethoxycarbonylamino)-3-(4-oxidanylidene-5~{H}-pyrimidin-2-yl)propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8hu2 Chain A Residue 301 [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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PDB8hu2 Crystal structure of STNPDZ with inhibitor at 1.60 Angstroms resolution.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H210 V211 G212 F213 I214 F215
Binding residue
(residue number reindexed from 1)		H98 V99 G100 F101 I102 F103
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8hu2, PDBe:8hu2, PDBj:8hu2
PDBsum8hu2
PubMed
UniProtQ9JI92|SDCB1_RAT Syntenin-1 (Gene Name=Sdcbp)

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