Structure of PDB 7oji Chain B Binding Site BS01

Receptor Information
>7oji Chain B (length=572) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAVLSFHNICYRVKPVEKEILSNINGIMKPGLNAILGPTGGGKSSLLDVL
AARKDPSGLSGDVLINGAPRPANFKCNSGYVVQDDVVMGTLTVRENLQFS
AALRLATTMTNHEKNERINRVIQELGLDKVADSKVGTQFIRGVSGGERKR
TSIGMELITDPSILFLDEPTTGLDSSTANAVLLLLKRMSKQGRTIIFSIH
QPRYSIFKLFDSLTLLASGRLMFHGPAQEALGYFESAGYHCEAYNNPADF
FLDIINGDKPLIEKLAEIYVNSSFYKETKAELHQLSYTTSFCHQLRWVSK
RSFKNLLGNPQASIAQIIVTVVLGLVIGAIYFGLKNDSTGIQNRAGVLFF
LTTNQCFSSVSAVELFVVEKKLFIHEYISGYYRVSSYFLGKLLSDLLPMR
MLPSIIFTCIVYFMLGLKPKADAFFVMMFTLMMVAYSASSMALAIAAGQS
VVSVATLLMTICFVFMMIFSGLLVNLTTIASWLSWLQYFSIPRYGFTALQ
HNEFLGQNFCPGLNATGNNPCNYATCTGEEYLVKQGIDLSPWGLWKNHVA
LACMIVIFLTIAYLKLLFLKKY
Ligand information
Ligand IDTTC
InChIInChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
InChIKeyUCFGDBYHRUNTLO-QHCPKHFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O
CACTVS 3.341CC[C]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O
OpenEye OEToolkits 1.5.0CC[C@@]1(C2=C(COC1=O)C(=O)N3Cc4cc5c(ccc(c5CN(C)C)O)nc4C3=C2)O
OpenEye OEToolkits 1.5.0CCC1(C2=C(COC1=O)C(=O)N3Cc4cc5c(ccc(c5CN(C)C)O)nc4C3=C2)O
ACDLabs 10.04O=C1N4C(=CC2=C1COC(=O)C2(O)CC)c3nc5c(cc3C4)c(c(O)cc5)CN(C)C
FormulaC23 H23 N3 O5
Name(S)-10-[(DIMETHYLAMINO)METHYL]-4-ETHYL-4,9-DIHYDROXY-1H-PYRANO[3',4':6,7]INOLIZINO[1,2-B]-QUINOLINE-3,14(4H,12H)-DIONE;
TOPOTECAN, HYCAMTIN
ChEMBLCHEMBL84
DrugBankDB01030
ZINCZINC000001611274
PDB chain7oji Chain A Residue 701 [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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PDB7oji Structures of ABCG2 under turnover conditions reveal a key step in the drug transport mechanism.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		F439 V546 M549
Binding residue
(residue number reindexed from 1)		F357 V464 M467
Annotation score1
Enzymatic activity
Enzyme Commision number 7.6.2.2: ABC-type xenobiotic transporter.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008514 organic anion transmembrane transporter activity
GO:0008559 ABC-type xenobiotic transporter activity
GO:0015143 urate transmembrane transporter activity
GO:0015225 biotin transmembrane transporter activity
GO:0015562 efflux transmembrane transporter activity
GO:0016887 ATP hydrolysis activity
GO:0032217 riboflavin transmembrane transporter activity
GO:0042626 ATPase-coupled transmembrane transporter activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0042910 xenobiotic transmembrane transporter activity
GO:0046624 sphingolipid transporter activity
GO:0046983 protein dimerization activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0006869 lipid transport
GO:0015711 organic anion transport
GO:0015747 urate transport
GO:0015878 biotin transport
GO:0030148 sphingolipid biosynthetic process
GO:0032218 riboflavin transport
GO:0046415 urate metabolic process
GO:0055085 transmembrane transport
GO:0070633 transepithelial transport
GO:0097744 renal urate salt excretion
GO:0140115 export across plasma membrane
GO:0150104 transport across blood-brain barrier
GO:1990748 cellular detoxification
GO:1990962 xenobiotic transport across blood-brain barrier
Cellular Component
GO:0005654 nucleoplasm
GO:0005739 mitochondrion
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0016324 apical plasma membrane
GO:0031526 brush border membrane
GO:0031966 mitochondrial membrane
GO:0045121 membrane raft
GO:0098591 external side of apical plasma membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7oji, PDBe:7oji, PDBj:7oji
PDBsum7oji
PubMed34282134
UniProtQ9UNQ0|ABCG2_HUMAN Broad substrate specificity ATP-binding cassette transporter ABCG2 (Gene Name=ABCG2)

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