Structure of PDB 6hij Chain A Binding Site BS06

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 IDBWQ
InChIInChI=1S/C30H41N3O5/c1-17(2)14-24-27-21(20-11-10-19(15-23(20)31-27)37-18-8-6-7-9-18)16-25-28(35)32-22(29(36)33(24)25)12-13-26(34)38-30(3,4)5/h10-11,15,17-18,22,24-25,31H,6-9,12-14,16H2,1-5H3,(H,32,35)/t22-,24-,25-/m0/s1
InChIKeyMVNIRJAHJUCHLD-HVCNVCAESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C[CH]1N2[CH](Cc3c1[nH]c4cc(OC5CCCC5)ccc34)C(=O)N[CH](CCC(=O)OC(C)(C)C)C2=O
OpenEye OEToolkits 2.0.6CC(C)C[C@H]1c2c(c3ccc(cc3[nH]2)OC4CCCC4)C[C@@H]5N1C(=O)[C@@H](NC5=O)CCC(=O)OC(C)(C)C
CACTVS 3.385CC(C)C[C@@H]1N2[C@@H](Cc3c1[nH]c4cc(OC5CCCC5)ccc34)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C2=O
OpenEye OEToolkits 2.0.6CC(C)CC1c2c(c3ccc(cc3[nH]2)OC4CCCC4)CC5N1C(=O)C(NC5=O)CCC(=O)OC(C)(C)C
FormulaC30 H41 N3 O5
Name~{tert}-butyl 3-[(2~{S},5~{S},8~{S})-14-cyclopentyloxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate
ChEMBL
DrugBank
ZINC
PDB chain6hij Chain A Residue 710 [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)		A397 V401 L405 F432 T435 N436 F439
Binding residue
(residue number reindexed from 1)		A315 V319 L323 F350 T353 N354 F357
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
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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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