Structure of PDB 5fhz Chain C Binding Site BS02

Receptor Information
>5fhz Chain C (length=489) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPRPIRNLEVKFTKIFINNEWHESKSGKKFATCNPSTREQICEVEEGDKP
DVDKAVEAAQVAFQRGSPWRRLDALSRGRLLHQLADLVERDRATLAALET
MDTGKPFLHAFFIDLEGCIRTLRYFAGWADKIQGKTIPTDDNVVCFTRHE
PIGVCGAITPWNFPLLMLVWKLAPALCCGNTMVLKPAEQTPLTALYLGSL
IKEAGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVKEAA
SRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASR
VFVEEQVYSEFVRRSVEYAKKRPVGDPFDVKTEQGPQIDQKQFDKILELI
ESGKKEGAKLECGGSAMEDKGLFIKPTVFSEVTDNMRIAKEEIFGPVQPI
LKFKSIEEVIKRANSTDYGLTAAVFTKNLDKALKLASALESGTVWINCYN
ALYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLG
Ligand information
Ligand IDREA
InChIInChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
InChIKeySHGAZHPCJJPHSC-YCNIQYBTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
CACTVS 3.385CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)C(C)(C)CCC1
CACTVS 3.385CC1=C(C=CC(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC1
OpenEye OEToolkits 1.7.6CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
ACDLabs 12.01C1(CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)C)C)C)(C)C
FormulaC20 H28 O2
NameRETINOIC ACID
ChEMBLCHEMBL38
DrugBankDB00755
ZINCZINC000012358651
PDB chain5fhz Chain C Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5fhz Crystal structure of human aldehyde dehydrogenase 1A3 complexed with NAD(+) and retinoic acid.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		G136 L185 W189 Q304 F308 L471
Binding residue
(residue number reindexed from 1)		G117 L166 W170 Q285 F289 L452
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) N181 K204 E280 C314 E411 E488
Catalytic site (residue number reindexed from 1) N162 K185 E261 C295 E392 E469
Enzyme Commision number 1.2.1.36: retinal dehydrogenase.
Gene Ontology
Molecular Function
GO:0001758 retinal dehydrogenase activity
GO:0004029 aldehyde dehydrogenase (NAD+) activity
GO:0004030 aldehyde dehydrogenase [NAD(P)+] activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0042803 protein homodimerization activity
GO:0070324 thyroid hormone binding
GO:0070403 NAD+ binding
Biological Process
GO:0002072 optic cup morphogenesis involved in camera-type eye development
GO:0002138 retinoic acid biosynthetic process
GO:0006629 lipid metabolic process
GO:0006915 apoptotic process
GO:0007626 locomotory behavior
GO:0021768 nucleus accumbens development
GO:0031076 embryonic camera-type eye development
GO:0042472 inner ear morphogenesis
GO:0042572 retinol metabolic process
GO:0042573 retinoic acid metabolic process
GO:0042574 retinal metabolic process
GO:0043065 positive regulation of apoptotic process
GO:0043584 nose development
GO:0048048 embryonic eye morphogenesis
GO:0050885 neuromuscular process controlling balance
GO:0051289 protein homotetramerization
GO:0060013 righting reflex
GO:0060166 olfactory pit development
GO:0060324 face development
GO:0070384 Harderian gland development
Cellular Component
GO:0005737 cytoplasm
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:5fhz, PDBe:5fhz, PDBj:5fhz
PDBsum5fhz
PubMed27759097
UniProtP47895|AL1A3_HUMAN Retinaldehyde dehydrogenase 3 (Gene Name=ALDH1A3)

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