Structure of PDB 7oj8 Chain B Binding Site BS02

Receptor Information
>7oj8 Chain B (length=575) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAVLSFHNICYRVKLPVEKEILSNINGIMKPGLNAILGPTGGGKSSLLDV
LAARKDPSGLSGDVLINGAPRPANFKCNSGYVVQDDVVMGTLTVRENLQF
SAALRLATTMTNHEKNERINRVIQELGLDKVADSKVGTQFIRGVSGGERK
RTSIGMELITDPSILFLDEPTTGLDSSTANAVLLLLKRMSKQGRTIIFSI
HQPRYSIFKLFDSLTLLASGRLMFHGPAQEALGYFESAGYHCEAYNNPAD
FFLDIINGDKPLIEKLAEIYVNSSFYKETKAELHQLSISYTTSFCHQLRW
VSKRSFKNLLGNPQASIAQIIVTVVLGLVIGAIYFGLKNDSTGIQNRAGV
LFFLTTNQCFSSVSAVELFVVEKKLFIHEYISGYYRVSSYFLGKLLSDLL
PMRMLPSIIFTCIVYFMLGLKPKADAFFVMMFTLMMVAYSASSMALAIAA
GQSVVSVATLLMTICFVFMMIFSGLLVNLTTIASWLSWLQYFSIPRYGFT
ALQHNEFLGQNFCPGLNATGNNPCNYATCTGEEYLVKQGIDLSPWGLWKN
HVALACMIVIFLTIAYLKLLFLKKY
Ligand information
Ligand IDFY5
InChIInChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16-,18-/m0/s1
InChIKeyJKKFKPJIXZFSSB-OVWQWFNUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C]12CC[CH]3[CH](CCc4cc(O[S](O)(=O)=O)ccc34)[CH]1CCC2=O
OpenEye OEToolkits 2.0.6C[C@]12CC[C@H]3c4ccc(cc4CC[C@@H]3[C@@H]1CCC2=O)OS(=O)(=O)O
OpenEye OEToolkits 2.0.6CC12CCC3c4ccc(cc4CCC3C1CCC2=O)OS(=O)(=O)O
CACTVS 3.385C[C@]12CC[C@@H]3[C@H](CCc4cc(O[S](O)(=O)=O)ccc34)[C@@H]1CCC2=O
FormulaC18 H22 O5 S
Nameestrone 3-sulfate
ChEMBL
DrugBank
ZINCZINC000003830788
PDB chain7oj8 Chain B Residue 1502 [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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PDB7oj8 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 M549
Binding residue
(residue number reindexed from 1)		F360 M470
Annotation score5
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:7oj8, PDBe:7oj8, PDBj:7oj8
PDBsum7oj8
PubMed34282134
UniProtQ9UNQ0|ABCG2_HUMAN Broad substrate specificity ATP-binding cassette transporter ABCG2 (Gene Name=ABCG2)

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