Structure of PDB 6o49 Chain A Binding Site BS01

Receptor Information
>6o49 Chain A (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 IDLL7
InChIInChI=1S/C25H33N3O7S/c1-33-21-15-19(16-22(34-2)24(21)35-3)27-23(29)12-13-26-25(30)20-11-7-8-14-28(20)36(31,32)17-18-9-5-4-6-10-18/h4-6,9-10,15-16,20H,7-8,11-14,17H2,1-3H3,(H,26,30)(H,27,29)/t20-/m0/s1
InChIKeyWNVXSKRDYHCOMK-FQEVSTJZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(NC(=O)CCNC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)NC(=O)CCNC(=O)C2CCCCN2S(=O)(=O)Cc3ccccc3
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)NC(=O)CCNC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc3ccccc3
CACTVS 3.385COc1cc(NC(=O)CCNC(=O)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC
FormulaC25 H33 N3 O7 S
Name(2~{S})-~{N}-[3-oxidanylidene-3-[(3,4,5-trimethoxyphenyl)amino]propyl]-1-(phenylmethyl)sulfonyl-piperidine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6o49 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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PDB6o49 CRYSTAL STRUCTURE OF SMT FUSION PEPTIDYL-PROLYL CIS-TRANS ISOMERASE FROM BURKHOLDERIA PSEUDOMALLEI COMPLEXED WITH SF339
Resolution1.85 Å
Binding residue
(original residue number in PDB)		Y33 F43 D44 F53 V62 I63 W66 Y89 A94 G95
Binding residue
(residue number reindexed from 1)		Y111 F121 D122 F131 V140 I141 W144 Y167 A172 G173
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6o49, PDBe:6o49, PDBj:6o49
PDBsum6o49
PubMed
UniProtQ12306|SMT3_YEAST Ubiquitin-like protein SMT3 (Gene Name=SMT3);
Q3JK38

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