Structure of PDB 6q91 Chain B Binding Site BS03

Receptor Information
>6q91 Chain B (length=392) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQG
LVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLE
PGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATY
TFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALL
IDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARAL
GAASLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDY
RAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGG
CTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL
Ligand information
Ligand IDHR8
InChIInChI=1S/C12H16ClNO2/c1-8(2)7-14-12(15)10-6-9(13)4-5-11(10)16-3/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyGSFUSGKNYXRUQM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CNC(=O)c1cc(ccc1OC)Cl
CACTVS 3.385COc1ccc(Cl)cc1C(=O)NCC(C)C
FormulaC12 H16 Cl N O2
Name5-chloranyl-2-methoxy-~{N}-(2-methylpropyl)benzamide
ChEMBLCHEMBL1384687
DrugBank
ZINCZINC000000442484
PDB chain6q91 Chain B Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6q91 Structure of human galactokinase 1 bound with 5-Chloro-N-isobutyl-2-methoxybenzamide
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L213 D215 L218 A219 L295 G298 D299 Y300 F303 L355
Binding residue
(residue number reindexed from 1)		L213 D215 L218 A219 L295 G298 D299 Y300 F303 L355
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.6: galactokinase.
Gene Ontology
Molecular Function
GO:0004335 galactokinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0005534 galactose binding
GO:0016301 kinase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
Biological Process
GO:0006012 galactose metabolic process
GO:0016310 phosphorylation
GO:0019402 galactitol metabolic process
GO:0033499 galactose catabolic process via UDP-galactose
GO:0046835 carbohydrate phosphorylation
GO:0061623 glycolytic process from galactose
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016020 membrane
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:6q91, PDBe:6q91, PDBj:6q91
PDBsum6q91
PubMed
UniProtP51570|GALK1_HUMAN Galactokinase (Gene Name=GALK1)

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