Structure of PDB 4i9r Chain A Binding Site BS01

Receptor Information
>4i9r Chain A (length=137) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNFSGNWKIIRSENFEELLKVLGVNVMLRKIWVAAASKPAVEIKQEGDTF
YIKVSTTVWTTEINFKVGEEFEEQTVDGRPCKSLVKWESENKMVCEQKLL
KGEGPKTSWTKELTNDGELILTMTADDVVCTLVFVRE
Ligand information
Ligand IDRET
InChIInChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
InChIKeyNCYCYZXNIZJOKI-OVSJKPMPSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(=C\C=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
ACDLabs 12.01O=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)C)C
OpenEye OEToolkits 1.7.0CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C
OpenEye OEToolkits 1.7.0CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C
CACTVS 3.370CC(=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
FormulaC20 H28 O
NameRETINAL
ChEMBLCHEMBL81379
DrugBank
ZINCZINC000004228262
PDB chain4i9r Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i9r Rational Design of a Colorimetric pH Sensor from a Soluble Retinoic Acid Chaperone.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		F15 P39 V54 W109 K111 L121 M123
Binding residue
(residue number reindexed from 1)		F15 P39 V54 W109 K111 L121 M123
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=6.95,Kd=112nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001972 retinoic acid binding
GO:0005501 retinoid binding
GO:0005504 fatty acid binding
GO:0005515 protein binding
GO:0008289 lipid binding
GO:0016918 retinal binding
GO:0019841 retinol binding
GO:0030332 cyclin binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0007165 signal transduction
GO:0008544 epidermis development
GO:0015908 fatty acid transport
GO:0035115 embryonic forelimb morphogenesis
GO:0042573 retinoic acid metabolic process
GO:0048672 positive regulation of collateral sprouting
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4i9r, PDBe:4i9r, PDBj:4i9r
PDBsum4i9r
PubMed24059243
UniProtP29373|RABP2_HUMAN Cellular retinoic acid-binding protein 2 (Gene Name=CRABP2)

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