Structure of PDB 4i9s Chain A Binding Site BS01

Receptor Information
>4i9s 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]
PNFSGNWKIIRSENFEELLKVLGVNVMLRKIAVAAASKPAVEIKQEGDTF
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 chain4i9s 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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PDB4i9s Rational Design of a Colorimetric pH Sensor from a Soluble Retinoic Acid Chaperone.
Resolution2.58 Å
Binding residue
(original residue number in PDB)		F15 A36 W59 K111 L121
Binding residue
(residue number reindexed from 1)		F15 A36 W59 K111 L121
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=6.79,Kd=162nM
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:4i9s, PDBe:4i9s, PDBj:4i9s
PDBsum4i9s
PubMed24059243
UniProtP29373|RABP2_HUMAN Cellular retinoic acid-binding protein 2 (Gene Name=CRABP2)

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