Structure of PDB 6vxh Chain B Binding Site BS01

Receptor Information

>6vxh Chain B (length=565) 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
NGDLIEKLAEIYVNSSFYKETKAELHQLSGTTSFCHQLRWVSKRSFKNLL
GNPQASIAQIIVTVVLGLVIGAIYFGLKNDSTGIQNRAGVLFFLTTNQCF
SSVSAVELFVVEKKLFIHEYISGYYRVSSYFLGKLLSDLLPMRMLPSIIF
TCIVYFMLGLKPKADAFFVMMFTLMMVAYSASSMALAIAAGQSVVSVATL
LMTICFVFMMIFSGLLVNLTTIASWLSWLQYFSIPRYGFTALQHNEFLGQ
NFCPGLNATGNNPCNYATCTGEEYLVKQGIDLSPWGLWKNHVALACMIVI
FLTIAYLKLLFLKKY

Ligand information

Ligand ID

STI

InChI

InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)

InChIKey

KTUFNOKKBVMGRW-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C
CACTVS 3.341	CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3
ACDLabs 10.04	O=C(Nc3ccc(c(Nc2nc(c1cccnc1)ccn2)c3)C)c4ccc(cc4)CN5CCN(CC5)C

Formula

C29 H31 N7 O

Name

4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE;
STI-571;
IMATINIB

PDB chain

6vxh Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6vxh ABCG2 transports anticancer drugs via a closed-to-open switch.
Resolution	4.0 Å
Binding residue (original residue number in PDB)	N436 F439 I543 M549
Binding residue (residue number reindexed from 1)	N347 F350 I454 M460
Annotation score	1
Binding affinity	BindingDB: IC50=3380nM

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:6vxh, PDBe:6vxh, PDBj:6vxh
PDBsum	6vxh
PubMed	32385283
UniProt	Q9UNQ0\|ABCG2_HUMAN Broad substrate specificity ATP-binding cassette transporter ABCG2 (Gene Name=ABCG2)

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