PDB Entry (6vxj)

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Visualizer: MichelaNGLo
PDB ID: 6vxj Resolution: 4.1 Å Exp. Method: ELECTRON MICROSCOPY
PMID: 32385283 DOI: 10.1038/s41467-020-16155-2
Protein
Protein Name: Broad substrate specificity ATP-binding cassette transporter ABCG2
Protein Class: TRANSPORTER
Uniprot ID/ACC: Q9UNQ0 (ABCG2_HUMAN) Organism: Homo sapiens
Gene Symbol: ABCG2 Gene ID: 9429
Pocket Descriptors
Volume: 449.408 Depth: 32.703
Hydrophobicity: 0.714859 Drug Score: 0.0382259
Pocket Similarity: Calculate
Ligand
Ligand Name:   7-ethyl-10-hydroxycamptothecin
HET ID:   RS4 PubChem:   104842
DrugBank:   DB05482 ChEMBL:   CHEMBL837
Canonical SMILES:   CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)O
Standard InChI:   InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1
Molecular Formula:   C22H20N2O5 Mol. Weight:   392.4046 Heavy Atoms:   29
Charge:   0 Is Chiral:   True logP:   2.3476
HBD:   2 HBA:   7 TPSA:   101.65
#Bonds:   33 #Rotatable Bonds:   2 Shape Complexity:   0.3181818
Stereocomplexity:   0.045454547 Ligand Type:   Small Molecule
Binding Affinity
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