Structure of PDB 4v2o Chain B Binding Site BS01

Receptor Information
>4v2o Chain B (length=81) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GASGDVCQDCIQMVTDIQTAVRTNSTFVQALVEHVKEECDRLGPGMADIC
KNYISQYSEIAIQMMMHMQPKEICALVGFCD
Ligand information
Ligand IDCLQ
InChIInChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKeyWHTVZRBIWZFKQO-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCN(CC)CCCC(C)Nc1ccnc2c1ccc(c2)Cl
CACTVS 3.341CCN(CC)CCC[CH](C)Nc1ccnc2cc(Cl)ccc12
CACTVS 3.341CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12
OpenEye OEToolkits 1.5.0CCN(CC)CCC[C@@H](C)Nc1ccnc2c1ccc(c2)Cl
ACDLabs 10.04Clc1cc2nccc(c2cc1)NC(C)CCCN(CC)CC
FormulaC18 H26 Cl N3
NameN4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE;
CHLOROQUINE
ChEMBLCHEMBL252715
DrugBank
ZINCZINC000019144226
PDB chain4v2o Chain B Residue 1079 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4v2o The Lysosomal Protein Saposin B Binds Chloroquine.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		M65 E69 L73
Binding residue
(residue number reindexed from 1)		M68 E72 L76
Annotation score1
Binding affinityMOAD: Ka=31400M^-1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006665 sphingolipid metabolic process
Cellular Component
GO:0005764 lysosome

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Biological Process
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Cellular Component
External links
PDB RCSB:4v2o, PDBe:4v2o, PDBj:4v2o
PDBsum4v2o
PubMed26616259
UniProtP07602|SAP_HUMAN Prosaposin (Gene Name=PSAP)

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