Structure of PDB 6hij Chain B Binding Site BS01

Receptor Information
>6hij 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]
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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6hij Structural basis of small-molecule inhibition of human multidrug transporter ABCG2.
Resolution3.56 Å
Binding residue
(original residue number in PDB)		L539 I543 V546 M549
Binding residue
(residue number reindexed from 1)		L457 I461 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

View graph for
Molecular Function
View graph for
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)

[Back to BioLiP]