Structure of PDB 4m2s Chain B Binding Site BS01

Receptor Information
>4m2s Chain B (length=1180) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAVSVLTMFRYAGWLDRLYMLVGTLAAIIHGVALPLMMLIFGDMTDSFAS
VGQVSKQSTQMSEADKRAMFAKLEEEMTTYAYYYTGIGAGVLIVAYIQVS
FWCLAAGRQIHKIRQKFFHAIMNQEIGWFDVHDVGELNTRLTDDVSKINE
GIGDKIGMFFQAMATFFGGFIIGFTRGWKLTLVILAISPVLGLSAGIWAK
ILSSFTDKELHAYAKAGAVAEEVLAAIRTVIAFGGQKKELERYNNNLEEA
KRLGIKKAITANISMGAAFLLIYASYALAFWYGTSLVISKEYSIGQVLTV
FFSVLIGAFSVGQASPNIEAFANARGAAYEVFKIIDNKPSIDSFSKSGHK
PDNIQGNLEFKNIHFSYPSRKEVQILKGLNLKVKSGQTVALVGNSGCGKS
TTVQLMQRLYDPLDGMVSIDGQDIRTINVRYLREIIGVVSQEPVLFATTI
AENIRYGREDVTMDEIEKAVKEANAYDFIMKLPHQFDTLVGERGAQLSGG
QKQRIAIARALVRNPKILLLDEATSALDTESEAVVQAALDKAREGRTTIV
IAHRLSTVRNADVIAGFDGGVIVEQGNHDELMREKGIYFKLVMTQTVPPA
SFWRILKLNSTEWPYFVVGIFCAIINGGLQPAFSVIFSKVVGVFTNGGPP
ETQRQNSNLFSLLFLILGIISFITFFLQGFTFGKAGEILTKRLRYMVFKS
MLRQDVSWFDDPKNTTGALTTRLANDAAQVKGATGSRLAVIFQNIANLGT
GIIISLIYGWQLTLLLLAIVPIIAIAGVVEMKMLSGQALKDKKELEGSGK
IATEAIENFRTVVSLTREQKFETMYAQSLQIPYRNAMKKAHVFGITFSFT
QAMMYFSYAACFRFGAYLVTQQLMTFENVLLVFSAIVFGAMAVGQVSSFA
PDYAKATVSASHIIRIIEKTPEIDSYSTQGLKPNMLEGNVQFSGVVFNYP
TRPSIPVLQGLSLEVKKGQTLALVGSSGCGKSTVVQLLERFYDPMAGSVF
LDGKEIKQLNVQWLRAQLGIVSQEPILFDCSIAENIAYGDNSRVVSYEEI
VRAAKEANIHQFIDSLPDKYNTRVGDKGTQLSGGQKQRIAIARALVRQPH
ILLLDEATSALDTESEKVVQEALDKAREGRTCIVIAHRLSTIQNADLIVV
IQNGKVKEHGTHQQLLAQKGIYFSMVSVQA
Ligand information
Ligand ID0JZ
InChIInChI=1S/C24H30N6O3Se3/c1-10(2)16-22-25-14(7-34-22)20(32)29-18(12(5)6)24-27-15(9-36-24)21(33)30-17(11(3)4)23-26-13(8-35-23)19(31)28-16/h7-12,16-18H,1-6H3,(H,28,31)(H,29,32)(H,30,33)/t16-,17-,18-/m1/s1
InChIKeyFWRNUSMIPQTUHH-KZNAEPCWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)C1c2nc(c[se]2)C(=O)NC(c3nc(c[se]3)C(=O)NC(c4nc(c[se]4)C(=O)N1)C(C)C)C(C)C
ACDLabs 12.01O=C3NC(c1[se]cc(n1)C(=O)NC(c4nc(C(=O)NC(c2[se]cc3n2)C(C)C)c[se]4)C(C)C)C(C)C
CACTVS 3.370CC(C)[C@H]1NC(=O)c2c[se]c(n2)[C@H](NC(=O)c3c[se]c(n3)[C@H](NC(=O)c4c[se]c1n4)C(C)C)C(C)C
OpenEye OEToolkits 1.7.6CC(C)[C@@H]1c2nc(c[se]2)C(=O)N[C@@H](c3nc(c[se]3)C(=O)N[C@@H](c4nc(c[se]4)C(=O)N1)C(C)C)C(C)C
CACTVS 3.370CC(C)[CH]1NC(=O)c2c[se]c(n2)[CH](NC(=O)c3c[se]c(n3)[CH](NC(=O)c4c[se]c1n4)C(C)C)C(C)C
FormulaC24 H30 N6 O3 Se3
Name(4R,11R,18R)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione;
cyclic-tris-(R)-valineselenazole;
QZ59-RRR
ChEMBL
DrugBank
ZINC
PDB chain4m2s Chain B Residue 6002 [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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PDB4m2s Refined structures of mouse P-glycoprotein.
Resolution4.4 Å
Binding residue
(original residue number in PDB)		M68 F71 Y306 F332 I336 F339 Q721 F724 F728 Y949 L971 S975 F979
Binding residue
(residue number reindexed from 1)		M38 F41 Y276 F302 I306 F309 Q630 F633 F637 Y858 L880 S884 F888
Annotation score1
Enzymatic activity
Enzyme Commision number 7.6.2.1: P-type phospholipid transporter.
7.6.2.2: ABC-type xenobiotic transporter.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008559 ABC-type xenobiotic transporter activity
GO:0015562 efflux transmembrane transporter activity
GO:0016887 ATP hydrolysis activity
GO:0022857 transmembrane transporter activity
GO:0042626 ATPase-coupled transmembrane transporter activity
GO:0042910 xenobiotic transmembrane transporter activity
GO:0090554 phosphatidylcholine floppase activity
GO:0090555 phosphatidylethanolamine flippase activity
GO:0099038 ceramide floppase activity
GO:0140326 ATPase-coupled intramembrane lipid transporter activity
GO:0140328 floppase activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0001666 response to hypoxia
GO:0001890 placenta development
GO:0007565 female pregnancy
GO:0007595 lactation
GO:0007623 circadian rhythm
GO:0009410 response to xenobiotic stimulus
GO:0009914 hormone transport
GO:0010046 response to mycotoxin
GO:0014070 response to organic cyclic compound
GO:0031667 response to nutrient levels
GO:0032355 response to estradiol
GO:0032496 response to lipopolysaccharide
GO:0032570 response to progesterone
GO:0033189 response to vitamin A
GO:0033280 response to vitamin D
GO:0033762 response to glucagon
GO:0035633 maintenance of blood-brain barrier
GO:0036146 cellular response to mycotoxin
GO:0043215 daunorubicin transport
GO:0045332 phospholipid translocation
GO:0046686 response to cadmium ion
GO:0046865 terpenoid transport
GO:0050892 intestinal absorption
GO:0055085 transmembrane transport
GO:0060856 establishment of blood-brain barrier
GO:0071217 cellular response to external biotic stimulus
GO:0071222 cellular response to lipopolysaccharide
GO:0071236 cellular response to antibiotic
GO:0071312 cellular response to alkaloid
GO:0071356 cellular response to tumor necrosis factor
GO:0071392 cellular response to estradiol stimulus
GO:0071475 cellular hyperosmotic salinity response
GO:0071548 response to dexamethasone
GO:0071549 cellular response to dexamethasone stimulus
GO:0097068 response to thyroxine
GO:0097305 response to alcohol
GO:0097327 response to antineoplastic agent
GO:0099040 ceramide translocation
GO:0140115 export across plasma membrane
GO:1902065 response to L-glutamate
GO:1902396 protein localization to bicellular tight junction
GO:1903416 response to glycoside
GO:1904057 negative regulation of sensory perception of pain
GO:1904148 cellular response to nonylphenol
GO:1904446 positive regulation of establishment of Sertoli cell barrier
GO:1904478 regulation of intestinal absorption
GO:1905231 cellular response to borneol
GO:1905232 cellular response to L-glutamate
GO:1905233 response to codeine
GO:1905235 response to quercetin
GO:1905237 response to cyclosporin A
GO:1990961 xenobiotic detoxification by transmembrane export across the plasma membrane
GO:1990962 xenobiotic transport across blood-brain barrier
GO:1990963 establishment of blood-retinal barrier
GO:2001025 positive regulation of response to drug
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0016324 apical plasma membrane
GO:0031526 brush border membrane
GO:0045177 apical part of cell
GO:0046581 intercellular canaliculus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4m2s, PDBe:4m2s, PDBj:4m2s
PDBsum4m2s
PubMed24155053
UniProtP21447|MDR1A_MOUSE ATP-dependent translocase ABCB1 (Gene Name=Abcb1a)

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