Structure of PDB 4giv Chain A Binding Site BS01

Receptor Information
>4giv Chain A (length=192) Species: 320372,559292 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PETHINLKVSDGSSEIFFKIKKTTPLRRLMEAFAKRQGKEMDSLRFLYDG
IRIQADQTPEDLDMEDNDIIEAHREQIGGSTVVTTESGLKYEDLTEGSGA
EARAGQTVSVHYTGWLTDGQKFGSSKDRNDPFAFVLGGGMVIKGWDEGVQ
GMKVGGVRRLTIPPQLGYGARGAGGVIPPNATLVFEVELLDV
Ligand information
Ligand ID4GI
InChIInChI=1S/C20H23N3O6S/c24-20(29-13-5-7-16-6-4-11-21-15-16)19-10-1-2-12-22(19)30(27,28)18-9-3-8-17(14-18)23(25)26/h3-4,6,8-9,11,14-15,19H,1-2,5,7,10,12-13H2/t19-/m0/s1
InChIKeyXAAHWACETUTGKH-IBGZPJMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)S(=O)(=O)N2CCCC[C@H]2C(=O)OCCCc3cccnc3)[N+](=O)[O-]
CACTVS 3.385[O-][N+](=O)c1cccc(c1)[S](=O)(=O)N2CCCC[C@H]2C(=O)OCCCc3cccnc3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)S(=O)(=O)N2CCCCC2C(=O)OCCCc3cccnc3)[N+](=O)[O-]
ACDLabs 12.01c3cc(S(N1C(CCCC1)C(=O)OCCCc2cccnc2)(=O)=O)cc(c3)[N+]([O-])=O
CACTVS 3.385[O-][N+](=O)c1cccc(c1)[S](=O)(=O)N2CCCC[CH]2C(=O)OCCCc3cccnc3
FormulaC20 H23 N3 O6 S
Name3-(pyridin-3-yl)propyl (2S)-1-[(3-nitrophenyl)sulfonyl]piperidine-2-carboxylate
ChEMBL
DrugBank
ZINCZINC000066102448
PDB chain4giv 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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PDB4giv A structural biology approach enables the development of antimicrobials targeting bacterial immunophilins.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		W66 Y89
Binding residue
(residue number reindexed from 1)		W145 Y168
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y33 F43 G44 I63 Y89 F106
Catalytic site (residue number reindexed from 1) Y112 F122 G123 I142 Y168 F185
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
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Biological Process
External links
PDB RCSB:4giv, PDBe:4giv, PDBj:4giv
PDBsum4giv
PubMed24366729
UniProtQ12306|SMT3_YEAST Ubiquitin-like protein SMT3 (Gene Name=SMT3);
Q3JK38

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