Structure of PDB 4xnc Chain A Binding Site BS01

Receptor Information
>4xnc Chain A (length=164) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNPLVYLDVDANGKPLGRVVLELKADVVPKTAENFRALCTGEKGFGYKGS
TFHRVIPSFMCQAGDFTNHNGTGGKSIYGSRFPDENFTLKHVGPGVLSMA
NAGPNTNGSQFFICTIKTDWLDGKHVVFGHVIEGMDVVKKIESFGSKSGR
TSKKIVITDCGQLS
Ligand information
Ligand IDEA4
InChIInChI=1S/C12H17N3O3/c1-2-18-11(16)8-15-12(17)14-7-9-3-5-10(13)6-4-9/h3-6H,2,7-8,13H2,1H3,(H2,14,15,17)
InChIKeyUCMPTJMHPJQEED-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCOC(=O)CNC(=O)NCc1ccc(cc1)N
CACTVS 3.370CCOC(=O)CNC(=O)NCc1ccc(N)cc1
ACDLabs 12.01O=C(OCC)CNC(=O)NCc1ccc(N)cc1
FormulaC12 H17 N3 O3
Nameethyl N-[(4-aminobenzyl)carbamoyl]glycinate
ChEMBLCHEMBL3647424
DrugBank
ZINCZINC000095921255
PDB chain4xnc Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xnc Combining `dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		R97 G114 A143 N144 F155 H168
Binding residue
(residue number reindexed from 1)		R54 G71 A100 N101 F112 H125
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R97 F102 Q105 N144 F155 L164 H168
Catalytic site (residue number reindexed from 1) R54 F59 Q62 N101 F112 L121 H125
Enzyme Commision number 5.2.1.8: peptidylprolyl isomerase.
Gene Ontology
Molecular Function
GO:0003755 peptidyl-prolyl cis-trans isomerase activity
Biological Process
GO:0000413 protein peptidyl-prolyl isomerization
GO:0006457 protein folding

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Molecular Function
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Biological Process
External links
PDB RCSB:4xnc, PDBe:4xnc, PDBj:4xnc
PDBsum4xnc
PubMed26249358
UniProtP30405|PPIF_HUMAN Peptidyl-prolyl cis-trans isomerase F, mitochondrial (Gene Name=PPIF)

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