Structure of PDB 7neq Chain A Binding Site BS01

Receptor Information
>7neq Chain A (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 IDU9N
InChIInChI=1S/C33H66NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-19-10-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,37,38)/t31-/m0/s1
InChIKeyIQGMGIHASGWWFZ-HKBQPEDESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCC
FormulaC33 H66 N O8 P
Name[(2~{S})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-decanoyloxy-propyl] octadecanoate
ChEMBL
DrugBank
ZINC
PDB chain7neq Chain A Residue 1002 [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]
PDB7neq Structural Basis of Drug Recognition by the Multidrug Transporter ABCG2.
Resolution3.12 Å
Binding residue
(original residue number in PDB)		I543 C544
Binding residue
(residue number reindexed from 1)		I455 C456
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:7neq, PDBe:7neq, PDBj:7neq
PDBsum7neq
PubMed33838147
UniProtQ9UNQ0|ABCG2_HUMAN Broad substrate specificity ATP-binding cassette transporter ABCG2 (Gene Name=ABCG2)

[Back to BioLiP]