Structure of PDB 7s49 Chain B Binding Site BS02

Receptor Information
>7s49 Chain B (length=391) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGL
VLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEP
GTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYT
FLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLI
DCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALG
AASLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYR
AFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGC
TVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL
Ligand information
Ligand ID4QI
InChIInChI=1S/C18H15ClN6O2/c19-9-8-20-25-15(9)16-14-11(5-3-6-12(14)26)21-17(23-16)24-18-22-10-4-1-2-7-13(10)27-18/h1-2,4,7-8,16H,3,5-6H2,(H,20,25)(H2,21,22,23,24)/t16-/m1/s1
InChIKeyORBGGGFENULXFO-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1cn[nH]c1[C@@H]2N=C(NC3=C2C(=O)CCC3)Nc4oc5ccccc5n4
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nc(o2)NC3=N[C@H](C4=C(N3)CCCC4=O)c5c(cn[nH]5)Cl
CACTVS 3.385Clc1cn[nH]c1[CH]2N=C(NC3=C2C(=O)CCC3)Nc4oc5ccccc5n4
ACDLabs 12.01Clc1cn[NH]c1C1N=C(NC=2CCCC(=O)C1=2)Nc1nc2ccccc2o1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nc(o2)NC3=NC(C4=C(N3)CCCC4=O)c5c(cn[nH]5)Cl
FormulaC18 H15 Cl N6 O2
Name(4R)-2-[(1,3-benzoxazol-2-yl)amino]-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydroquinazolin-5(1H)-one
ChEMBL
DrugBank
ZINCZINC000095568041
PDB chain7s49 Chain B Residue 402 [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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PDB7s49 Structure-Based Optimization of Small Molecule Human Galactokinase Inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D83 R105 W106 Y109 L135 S141 R228
Binding residue
(residue number reindexed from 1)		D82 R104 W105 Y108 L134 S140 R227
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7s49, PDBe:7s49, PDBj:7s49
PDBsum7s49
PubMed34491744
UniProtP51570|GALK1_HUMAN Galactokinase (Gene Name=GALK1)

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