Structure of PDB 7nfd Chain B Binding Site BS01

Receptor Information
>7nfd Chain B (length=566) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVLSFHNICYRVKEILSNINGIMKPGLNAILGPTGGGKSSLLDVLAARKD
PSGLSGDVLINGAPRPANFKCNSGYVVQDDVVMGTLTVRENLQFSAALRL
ATTMTNHEKNERINRVIQELGLDKVADSKVGTQFIRGVSGGERKRTSIGM
ELITDPSILFLDEPTTGLDSSTANAVLLLLKRMSKQGRTIIFSIHQPRYS
IFKLFDSLTLLASGRLMFHGPAQEALGYFESAGYHCEAYNNPADFFLDII
NGDLIEKLAEIYVNSSFYKETKAELHQLSGYTTSFCHQLRWVSKRSFKNL
LGNPQASIAQIIVTVVLGLVIGAIYFGLKNDSTGIQNRAGVLFFLTTNQC
FSSVSAVELFVVEKKLFIHEYISGYYRVSSYFLGKLLSDLLPMRMLPSII
FTCIVYFMLGLKPKADAFFVMMFTLMMVAYSASSMALAIAAGQSVVSVAT
LLMTICFVFMMIFSGLLVNLTTIASWLSWLQYFSIPRYGFTALQHNEFLG
QNFCPGLNATGNNPCNYATCTGEEYLVKQGIDLSPWGLWKNHVALACMIV
IFLTIAYLKLLFLKKY
Ligand information
Ligand IDMIX
InChIInChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
InChIKeyKKZJGLLVHKMTCM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
ACDLabs 10.04O=C2c1c(c(NCCNCCO)ccc1NCCNCCO)C(=O)c3c2c(O)ccc3O
OpenEye OEToolkits 1.5.0c1cc(c2c(c1NCCNCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO
FormulaC22 H28 N4 O6
Name1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE;
MITOXANTRONE;
1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)ANTHRA-9,10-QUINONE
ChEMBLCHEMBL58
DrugBankDB01204
ZINCZINC000003794794
PDB chain7nfd Chain B Residue 1201 [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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PDB7nfd Structural Basis of Drug Recognition by the Multidrug Transporter ABCG2.
Resolution3.51 Å
Binding residue
(original residue number in PDB)		F439 T542 V546 M549
Binding residue
(residue number reindexed from 1)		F351 T454 V458 M461
Annotation score1
Binding affinityBindingDB: IC50=904nM
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
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Cellular Component
External links
PDB RCSB:7nfd, PDBe:7nfd, PDBj:7nfd
PDBsum7nfd
PubMed33838147
UniProtQ9UNQ0|ABCG2_HUMAN Broad substrate specificity ATP-binding cassette transporter ABCG2 (Gene Name=ABCG2)

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