Structure of PDB 5v8t Chain A Binding Site BS01

Receptor Information
>5v8t Chain A (length=191) Species: 272560,559292 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETHINLKVSDGSSEIFFKIKKTTPLRRLMEAFAKRQGKEMDSLRFLYDGI
RIQADQTPEDLDMEDNDIIEAHREQIGGSTVVTTESGLKYEDLTEGSGAE
ARAGQTVSVHYTGWLTDGQKFDSSKDRNDPFAFVLGGGMVIKGWDEGVQG
MKVGGVRRLTIPPQLGYGARGAGGVIPPNATLVFEVELLDV
Ligand information
Ligand ID8ZV
InChIInChI=1S/C28H38N2O9S/c1-35-14-16-37-24-18-23(19-25(20-24)38-17-15-36-2)27(31)29-11-13-39-28(32)26-10-6-7-12-30(26)40(33,34)21-22-8-4-3-5-9-22/h3-5,8-9,18-20,26H,6-7,10-17,21H2,1-2H3,(H,29,31)/t26-/m0/s1
InChIKeySJJQRFSCVQPRPK-SANMLTNESA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCCOc1cc(OCCOC)cc(c1)C(=O)NCCOC(=O)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccccc3
ACDLabs 12.01C(CNC(c1cc(cc(OCCOC)c1)OCCOC)=O)OC(C2CCCCN2S(Cc3ccccc3)(=O)=O)=O
OpenEye OEToolkits 2.0.6COCCOc1cc(cc(c1)OCCOC)C(=O)NCCOC(=O)C2CCCCN2S(=O)(=O)Cc3ccccc3
OpenEye OEToolkits 2.0.6COCCOc1cc(cc(c1)OCCOC)C(=O)NCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc3ccccc3
CACTVS 3.385COCCOc1cc(OCCOC)cc(c1)C(=O)NCCOC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3ccccc3
FormulaC28 H38 N2 O9 S
Name2-{[3,5-bis(2-methoxyethoxy)benzene-1-carbonyl]amino}ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate
ChEMBLCHEMBL3970282
DrugBank
ZINC
PDB chain5v8t Chain A Residue 201 [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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PDB5v8t Crystal structure of SMT fusion Peptidyl-prolyl cis-trans isomerase from Burkholderia pseudomallei complexed with SF354
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y33 F43 D44 R49 F53 V62 W66 Y89 A94 I98
Binding residue
(residue number reindexed from 1)		Y111 F121 D122 R127 F131 V140 W144 Y167 A172 I176
Annotation score1
Enzymatic activity
Enzyme Commision number 5.2.1.8: peptidylprolyl isomerase.
Gene Ontology
Molecular Function
GO:0003755 peptidyl-prolyl cis-trans isomerase activity
GO:0046872 metal ion binding
Biological Process
GO:0006457 protein folding

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5v8t, PDBe:5v8t, PDBj:5v8t
PDBsum5v8t
PubMed
UniProtQ12306|SMT3_YEAST Ubiquitin-like protein SMT3 (Gene Name=SMT3);
Q63J95

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