Structure of PDB 8bht Chain B Binding Site BS01

Receptor Information

>8bht Chain B (length=569) Species: 9606 (Homo sapiens)

GAVLSFHNICYRVEKEILSNINGIMKPGLNAILGPTGGGKSSLLDVLAAR
KDPSGLSGDVLINGAPRPANFKCNSGYVVQDDVVMGTLTVRENLQFSAAL
RLATTMTNHEKNERINRVIQELGLDKVADSKVGTQFIRGVSGGERKRTSI
GMELITDPSILFLDEPTTGLDSSTANAVLLLLKRMSKQGRTIIFSIHQPR
YSIFKLFDSLTLLASGRLMFHGPAQEALGYFESAGYHCEAYNNPADFFLD
IINGDPLIEKLAEIYVNSSFYKETKAELHQLSGYTTSFCHQLRWVSKRSF
KNLLGNPQASIAQIIVTVVLGLVIGAIYFGLKNDSTGIQNRAGVLFFLTT
NQCFSSVSAVELFVVEKKLFIHEYISGYYRVSSYFLGKLLSDLLPMRMLP
SIIFTCIVYFMLGLKPKADAFFVMMFTLMMVAYSASSMALAIAAGQSVVS
VATLLMTICFVFMMIFSGLLVNLTTIASWLSWLQYFSIPRYGFTALQHNE
FLGQNFCPGLNATGNNPCNYATCTGEEYLVKQGIDLSPWGLWKNHVALAC
MIVIFLTIAYLKLLFLKKY

Ligand information

• Ligand ID: ATP
• InChI: InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
• InChIKey: ZKHQWZAMYRWXGA-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
• Formula: C10 H16 N5 O13 P3
• Name: ADENOSINE-5'-TRIPHOSPHATE
• ChEMBL: CHEMBL14249
• DrugBank: DB00171
• ZINC: ZINC000004261765
• PDB chain: 8bht Chain B Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8bht Differential dynamics and direct interaction of bound ligands with lipids in multidrug transporter ABCG2.
• Resolution: 3.1 Å
• Binding residue (original residue number in PDB): I63 T82 G84 S87 Q126
• Binding residue (residue number reindexed from 1): I17 T36 G38 S41 Q80
• Annotation score: 5

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

External links

• PDB: RCSB:8bht, PDBe:8bht, PDBj:8bht
• PDBsum: 8bht
• PubMed: 36580587
• UniProt: Q9UNQ0|ABCG2_HUMAN Broad substrate specificity ATP-binding cassette transporter ABCG2 (Gene Name=ABCG2)