Structure of PDB 6o4a Chain B Binding Site BS02

Receptor Information
>6o4a Chain B (length=191) Species: 320372,559292 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETHINLKVSDGSSEIFFKIKKTTPLRRLMEAFAKRQGKEMDSLRFLYDGI
RIQADQTPEDLDMEDNDIIEAHREQIGGSTVVTTESGLKYEDLTEGSGAE
ARAGQTVSVHYTGWLTDGQKFDSSKDRNDPFAFVLGGGMVIKGWDEGVQG
MKVGGVRRLTIPPQLGYGARGAGGVIPPNATLVFEVELLDV
Ligand information
Ligand IDLLD
InChIInChI=1S/C21H25N3O5S/c25-20(18-9-6-11-22-15-18)23-12-14-29-21(26)19-10-4-5-13-24(19)30(27,28)16-17-7-2-1-3-8-17/h1-3,6-9,11,15,19H,4-5,10,12-14,16H2,(H,23,25)/t19-/m0/s1
InChIKeyYBYJEZJXJIOQAP-IBGZPJMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CS(=O)(=O)N2CCCCC2C(=O)OCCNC(=O)c3cccnc3
CACTVS 3.385O=C(NCCOC(=O)[C@@H]1CCCCN1[S](=O)(=O)Cc2ccccc2)c3cccnc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CS(=O)(=O)N2CCCC[C@H]2C(=O)OCCNC(=O)c3cccnc3
CACTVS 3.385O=C(NCCOC(=O)[CH]1CCCCN1[S](=O)(=O)Cc2ccccc2)c3cccnc3
FormulaC21 H25 N3 O5 S
Name2-(pyridin-3-ylcarbonylamino)ethyl (2~{S})-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate
ChEMBLCHEMBL3902318
DrugBank
ZINC
PDB chain6o4a Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6o4a CRYSTAL STRUCTURE OF SMT FUSION PEPTIDYL-PROLYL CIS-TRANS ISOMERASE FROM BURKHOLDERIA PSEUDOMALLEI COMPLEXED WITH SF355
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y33 F53
Binding residue
(residue number reindexed from 1)		Y111 F131
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y33 F43 D44 I63 Y89 F106
Catalytic site (residue number reindexed from 1) Y111 F121 D122 I141 Y167 F184
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:6o4a, PDBe:6o4a, PDBj:6o4a
PDBsum6o4a
PubMed
UniProtQ12306|SMT3_YEAST Ubiquitin-like protein SMT3 (Gene Name=SMT3);
Q3JK38

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