Structure of PDB 6hij Chain A Binding Site BS05

Receptor Information
>6hij Chain A (length=572) 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
FFLDIINGDLIEKLAEIYVNSSFYKETKAELHQLSGYTTSFCHQLRWVSK
RSFKNLLGNPQASIAQIIVTVVLGLVIGAIYFGLKNDSTGIQNRAGVLFF
LTTNQCFSSVSAVELFVVEKKLFIHEYISGYYRVSSYFLGKLLSDLLPMR
MLPSIIFTCIVYFMLGLKPKADAFFVMMFTLMMVAYSASSMALAIAAGQS
VVSVATLLMTICFVFMMIFSGLLVNLTTIASWLSWLQYFSIPRYGFTALQ
HNEFLGQNFCPGLNATGNNPCNYATCTGEEYLVKQGIDLSPWGLWKNHVA
LACMIVIFLTIAYLKLLFLKKY
Ligand information
Ligand IDCLR
InChIInChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyHVYWMOMLDIMFJA-DPAQBDIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
FormulaC27 H46 O
NameCHOLESTEROL
ChEMBLCHEMBL112570
DrugBankDB04540
ZINCZINC000003875383
PDB chain6hij Chain A Residue 706 [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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PDB6hij Structural basis of small-molecule inhibition of human multidrug transporter ABCG2.
Resolution3.56 Å
Binding residue
(original residue number in PDB)		S381 L475 L484
Binding residue
(residue number reindexed from 1)		S299 L393 L402
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:6hij, PDBe:6hij, PDBj:6hij
PDBsum6hij
PubMed29610494
UniProtQ9UNQ0|ABCG2_HUMAN Broad substrate specificity ATP-binding cassette transporter ABCG2 (Gene Name=ABCG2)

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