Structure of PDB 5klx Chain D Binding Site BS01

Receptor Information
>5klx Chain D (length=185) Species: 320372,559292 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
THINLKVSDGSSEIFFKIKKTTPLRRLMEAFAKRQGKEMDSLRFLYDGIR
IQADQTPEDLDMEDNDIIEAHGSTVVTTESGLKYEDLTEGSGAEARAGQT
VSVHYTGWLTDGQKFDSSKDRNDPFAFVLGGGMVIKGWDEGVQGMKVGGV
RRLTIPPQLGYGARGAGGVIPPNATLVFEVELLDV
Ligand information
Ligand ID6UO
InChIInChI=1S/C21H24N2O6S/c24-20(18-9-6-11-22-15-18)28-13-14-29-21(25)19-10-4-5-12-23(19)30(26,27)16-17-7-2-1-3-8-17/h1-3,6-9,11,15,19H,4-5,10,12-14,16H2/t19-/m0/s1
InChIKeyKUWLHSSIHRTCQU-IBGZPJMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1ccc(cc1)CS(=O)(=O)N2CCCC[C@H]2C(=O)OCCOC(=O)c3cccnc3
OpenEye OEToolkits 2.0.5c1ccc(cc1)CS(=O)(=O)N2CCCCC2C(=O)OCCOC(=O)c3cccnc3
CACTVS 3.385O=C(OCCOC(=O)c1cccnc1)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccccc3
CACTVS 3.385O=C(OCCOC(=O)c1cccnc1)[CH]2CCCCN2[S](=O)(=O)Cc3ccccc3
FormulaC21 H24 N2 O6 S
Name2-[(2~{S})-1-(phenylmethyl)sulfonylpiperidin-2-yl]carbonyloxyethyl pyridine-3-carboxylate
ChEMBLCHEMBL3930292
DrugBank
ZINC
PDB chain5klx Chain B Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5klx Crystal Structure of SMT Fusion Peptidyl-Prolyl Cis-Trans Isomerase from Burkholderia Pseudomallei Complexed with SF110
Resolution2.45 Å
Binding residue
(original residue number in PDB)		Y33 D44 R49
Binding residue
(residue number reindexed from 1)		Y105 D116 R121
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y33 F43 D44 I63 Y89 F106
Catalytic site (residue number reindexed from 1) Y105 F115 D116 I135 Y161 F178
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5klx, PDBe:5klx, PDBj:5klx
PDBsum5klx
PubMed
UniProtQ12306|SMT3_YEAST Ubiquitin-like protein SMT3 (Gene Name=SMT3);
Q3JK38

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