Structure of PDB 2igw Chain A Binding Site BS02

Receptor Information
>2igw Chain A (length=172) Species: 6239 (Caenorhabditis elegans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSRSKVFFDITIGGKASGRIVMELYDDVVPKTAGNFRALCTGENGIGKSG
KPLHFKGSKFHRIIPNFMIQGGDFTRGNGTGGESIYGEKFPDENFKEKHT
GPGVLSMANAGPNTNGSQFFLCTVKTEWLDGKHVVFGRVVEGLDVVKAVE
SNGSQSGKPVKDCMIADCGQLK
Ligand information
Ligand IDPRO
InChIInChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
InChIKeyONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C[C@H](NC1)C(=O)O
CACTVS 3.341OC(=O)[C@@H]1CCCN1
CACTVS 3.341OC(=O)[CH]1CCCN1
OpenEye OEToolkits 1.5.0C1CC(NC1)C(=O)O
ACDLabs 10.04O=C(O)C1NCCC1
FormulaC5 H9 N O2
NamePROLINE
ChEMBLCHEMBL54922
DrugBankDB00172
ZINCZINC000000895360
PDB chain2igw 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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PDB2igw Experimental Determination of van der Waals Energies in a Biological System.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		R62 Q70 F120
Binding residue
(residue number reindexed from 1)		R62 Q70 F120
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=1.31,Kd=49mM
Enzymatic activity
Catalytic site (original residue number in PDB) R62 F67 Q70 N109 F120 L129 H133
Catalytic site (residue number reindexed from 1) R62 F67 Q70 N109 F120 L129 H133
Enzyme Commision number 5.2.1.8: peptidylprolyl isomerase.
Gene Ontology
Molecular Function
GO:0003755 peptidyl-prolyl cis-trans isomerase activity
GO:0005515 protein binding
GO:0016018 cyclosporin A binding
Biological Process
GO:0000413 protein peptidyl-prolyl isomerization
GO:0006457 protein folding
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2igw, PDBe:2igw, PDBj:2igw
PDBsum2igw
PubMed17654646
UniProtP52011|CYP3_CAEEL Peptidyl-prolyl cis-trans isomerase 3 (Gene Name=cyn-3)

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