Structure of PDB 6vxj Chain B Binding Site BS01

Receptor Information
>6vxj Chain B (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 IDRS4
InChIInChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1
InChIKeyFJHBVJOVLFPMQE-QFIPXVFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O)cc15)[C@@](O)(CC)C(=O)OC4
OpenEye OEToolkits 2.0.7CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)O
ACDLabs 12.01c32c(CC)c1c(ccc(c1)O)nc2C=4N(C3)C(C5=C(C=4)C(C(OC5)=O)(CC)O)=O
CACTVS 3.385CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O)cc15)[C](O)(CC)C(=O)OC4
OpenEye OEToolkits 2.0.7CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)O
FormulaC22 H20 N2 O5
Name7-ethyl-10-hydroxycamptothecin;
(4S)-4,11-diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
ChEMBLCHEMBL837
DrugBankDB05482
ZINCZINC000004099013
PDB chain6vxj Chain B Residue 701 [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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PDB6vxj ABCG2 transports anticancer drugs via a closed-to-open switch.
Resolution4.1 Å
Binding residue
(original residue number in PDB)		F432 T435 N436 T542 M549
Binding residue
(residue number reindexed from 1)		F344 T347 N348 T454 M461
Annotation score1
Binding affinityBindingDB: IC50=176nM
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:6vxj, PDBe:6vxj, PDBj:6vxj
PDBsum6vxj
PubMed32385283
UniProtQ9UNQ0|ABCG2_HUMAN Broad substrate specificity ATP-binding cassette transporter ABCG2 (Gene Name=ABCG2)

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