Structure of PDB 8k62 Chain A Binding Site BS02

Receptor Information
>8k62 Chain A (length=326) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEDAFRKLFRFYRQSRPGTADLEGVIDFSAAHAARGKGPGAQKVIKSQLN
VSSVSEQNAYRAGLQPVSKWQAYGLKGYPGFIFIPNPFLPGYQWHWVKQC
LKLYSQKPNVCNLDKHMSKEETQDLWEQSKEFLRYKPRSLLEKLRWVTVG
YHYNWDSKKYSADHYTPFPSDLGFLSEQVAAACGFEDFRAEAGILNYYRL
DSTLGIHVDRSELDHSKPLLSFSFGQSAIFLLGGLQRDEAPTAMFMHSGD
IMIMSGFSRLLNHAVPRVLPNPEGEGLPHCLEAPLPAVLPRDSMVEPCSM
EDWQVCASYLKTARVNMTVRQVLNFP
Ligand information
Ligand IDIAU
InChIInChI=1S/C16H11F3N4O4/c17-16(18,19)27-12-3-1-2-10(4-12)9-26-13-6-20-15(21-7-13)23-8-11(5-22-23)14(24)25/h1-8H,9H2,(H,24,25)
InChIKeyLCLDWDBSMQPBKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cnn(c1)c2ncc(OCc3cccc(OC(F)(F)F)c3)cn2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OC(F)(F)F)COc2cnc(nc2)n3cc(cn3)C(=O)O
FormulaC16 H11 F3 N4 O4
Name1-[5-[[3-(trifluoromethyloxy)phenyl]methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8k62 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8k62 Crystal structure of ALKBH1 and 13h complex
Resolution1.991 Å
Binding residue
(original residue number in PDB)		Y177 W179 I218 Y222 L228 H231 D233 H287 V289 R338 N340 F353 P354
Binding residue
(residue number reindexed from 1)		Y153 W155 I194 Y198 L204 H207 D209 H263 V265 R314 N316 F325 P326
Annotation score1
Gene Ontology
Molecular Function
GO:0000049 tRNA binding
GO:0008198 ferrous iron binding
GO:0016706 2-oxoglutarate-dependent dioxygenase activity
GO:0016829 lyase activity
GO:0035515 oxidative RNA demethylase activity
GO:0035516 broad specificity oxidative DNA demethylase activity
GO:0042056 chemoattractant activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
GO:0140078 class I DNA-(apurinic or apyrimidinic site) endonuclease activity
GO:0141131 DNA N6-methyladenine demethylase activity
GO:1990984 tRNA demethylase activity
Biological Process
GO:0001701 in utero embryonic development
GO:0001764 neuron migration
GO:0001890 placenta development
GO:0002101 tRNA wobble cytosine modification
GO:0006281 DNA repair
GO:0006417 regulation of translation
GO:0006446 regulation of translational initiation
GO:0006448 regulation of translational elongation
GO:0010468 regulation of gene expression
GO:0030154 cell differentiation
GO:0031175 neuron projection development
GO:0035513 oxidative RNA demethylation
GO:0042245 RNA repair
GO:0043524 negative regulation of neuron apoptotic process
GO:0048589 developmental growth
GO:0050918 positive chemotaxis
GO:0070129 regulation of mitochondrial translation
GO:0141137 positive regulation of gene expression, epigenetic
GO:1990983 regulation of translational initiation by tRNA modification
Cellular Component
GO:0000791 euchromatin
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005783 endoplasmic reticulum

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8k62, PDBe:8k62, PDBj:8k62
PDBsum8k62
PubMed
UniProtQ13686|ALKB1_HUMAN Nucleic acid dioxygenase ALKBH1 (Gene Name=ALKBH1)

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