Structure of PDB 5ha1 Chain A Binding Site BS01

Receptor Information
>5ha1 Chain A (length=140) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVDFTGYWKMLVNENFEEYLRALDVNVALRKIANLLKPDKEIVQDGDHMI
IRTLSTFRNYIMDFQVGKEFEEDLTGIDDRKCMTTVSWDGDKLQCVQKGE
KEGRGWTQWIEGDELHLEMRVEGVVCKQVFKKVQHHHHHH
Ligand information
Ligand IDRNE
InChIInChI=1S/C20H31N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13H,7,10,14-15,21H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
InChIKeyILYSIVSSNXQZQG-OVSJKPMPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCN)C)C
CACTVS 3.385CC(=C/CN)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
OpenEye OEToolkits 2.0.4CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CN)/C)/C
CACTVS 3.385CC(=CCN)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
FormulaC20 H31 N
Name(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
ChEMBLCHEMBL4566718
DrugBank
ZINCZINC000031976594
PDB chain5ha1 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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PDB5ha1 Ligand Binding Induces Conformational Changes in Human Cellular Retinol-binding Protein 1 (CRBP1) Revealed by Atomic Resolution Crystal Structures.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		K40 R58 I77 W106 M119
Binding residue
(residue number reindexed from 1)		K40 R58 I77 W106 M119
Annotation score1
Binding affinityMOAD: Kd=64.1nM
PDBbind-CN: -logKd/Ki=7.19,Kd=64.1nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
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:1904768 all-trans-retinol binding
Biological Process
GO:0002138 retinoic acid biosynthetic process
GO:0006776 vitamin A metabolic process
GO:0015908 fatty acid transport
GO:0055088 lipid homeostasis
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005811 lipid droplet
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ha1, PDBe:5ha1, PDBj:5ha1
PDBsum5ha1
PubMed26900151
UniProtP09455|RET1_HUMAN Retinol-binding protein 1 (Gene Name=RBP1)

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