Structure of PDB 8ppz Chain A Binding Site BS01

Receptor Information

>8ppz Chain A (length=107) Species: 9606 (Homo sapiens)

GVQVETISPGDGRTFPKRGQTVVVHYTGMLEDGKKFDSSRDRNKPFKFML
GKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFD
VELLKLE

Ligand information

• Ligand ID: 0AN
• InChI: InChI=1S/C28H26Cl3N3O3S/c29-21-14-22(30)16-24(15-21)38(36,37)34-26-9-5-10-27(34)28(35)33(18-23-7-3-4-13-32-23)17-20(26)12-11-19-6-1-2-8-25(19)31/h1-4,6-8,11-16,20,26-27H,5,9-10,17-18H2/b12-11+/t20-,26+,27-/m0/s1
• InChIKey: LZVLUVFCVSNKDX-MGLWIZITSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc(c(c1)C=CC2CN(C(=O)C3CCCC2N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)Cc5ccccn5)Cl
  OpenEye OEToolkits 2.0.7: c1ccc(c(c1)/C=C/[C@H]2CN(C(=O)[C@@H]3CCC[C@H]2N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)Cc5ccccn5)Cl
  CACTVS 3.385: Clc1cc(Cl)cc(c1)[S](=O)(=O)N2[C@@H]3CCC[C@H]2C(=O)N(C[C@@H]3/C=C/c4ccccc4Cl)Cc5ccccn5
  CACTVS 3.385: Clc1cc(Cl)cc(c1)[S](=O)(=O)N2[CH]3CCC[CH]2C(=O)N(C[CH]3C=Cc4ccccc4Cl)Cc5ccccn5
• Formula: C28 H26 Cl3 N3 O3 S
• Name: (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-[(~{E})-2-(2-chlorophenyl)ethenyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
• PDB chain: 8ppz Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ppz Co-crystal structure of FKBP12, compound 7 and the FRB fragment of mTOR
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): Y26 F36 D37 R42 F46 V55 I56 W59 Y82 H87 I90 F99
• Binding residue (residue number reindexed from 1): Y26 F36 D37 R42 F46 V55 I56 W59 Y82 H87 I90 F99
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 5.2.1.8: peptidylprolyl isomerase.

Gene Ontology

Molecular Function

• GO:0003755 peptidyl-prolyl cis-trans isomerase activity
• GO:0005160 transforming growth factor beta receptor binding
• GO:0005515 protein binding
• GO:0005527 macrolide binding
• GO:0005528 FK506 binding
• GO:0016247 channel regulator activity
• GO:0030547 signaling receptor inhibitor activity
• GO:0034713 type I transforming growth factor beta receptor binding
• GO:0044325 transmembrane transporter binding
• GO:0070411 I-SMAD binding
• GO:0070697 activin receptor binding

Biological Process

• GO:0000413 protein peptidyl-prolyl isomerization
• GO:0003007 heart morphogenesis
• GO:0006457 protein folding
• GO:0006458 'de novo' protein folding
• GO:0014809 regulation of skeletal muscle contraction by regulation of release of sequestered calcium ion
• GO:0022417 protein maturation by protein folding
• GO:0030512 negative regulation of transforming growth factor beta receptor signaling pathway
• GO:0032092 positive regulation of protein binding
• GO:0032880 regulation of protein localization
• GO:0032926 negative regulation of activin receptor signaling pathway
• GO:0042026 protein refolding
• GO:0042110 T cell activation
• GO:0043123 positive regulation of canonical NF-kappaB signal transduction
• GO:0050776 regulation of immune response
• GO:0055010 ventricular cardiac muscle tissue morphogenesis
• GO:0060314 regulation of ryanodine-sensitive calcium-release channel activity
• GO:0060347 heart trabecula formation
• GO:0070588 calcium ion transmembrane transport
• GO:0097435 supramolecular fiber organization
• GO:1902991 regulation of amyloid precursor protein catabolic process
• GO:1990000 amyloid fibril formation

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol
• GO:0014802 terminal cisterna
• GO:0016020 membrane
• GO:0016529 sarcoplasmic reticulum
• GO:0030018 Z disc
• GO:0033017 sarcoplasmic reticulum membrane
• GO:0098562 cytoplasmic side of membrane
• GO:1990425 ryanodine receptor complex

External links

• PDB: RCSB:8ppz, PDBe:8ppz, PDBj:8ppz
• PDBsum: 8ppz
• UniProt: P62942|FKB1A_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP1A (Gene Name=FKBP1A)