Structure of PDB 6roi Chain A Binding Site BS02

Receptor Information
>6roi Chain A (length=1108) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRVIHINDSLANSSFGYSDNHISTTKYNFATFLPKFLFQEFSKYANLFFL
CTSAIQQVPHVSPTNRYTTIGTLLVVLIVSAMKECIEDIKRANSDKELNN
STAEIFSEAHDDFVEKRWIDIRVGDIIRVKSEEPIPADTIILSSSEPEGL
CYIETANLDGETNLKIKQSRVETAKFIDVKTLKNMNGKVVSEQPNSSLYT
YEGTMTLNDRQIPLSPDQMILRGATLRNTAWIFGLVIFTGHETKLLRNAT
ATPIKRTAVEKIINRQIIALFTVLIVLILISSIGNVIMSTADAKHLSYLY
LEGTNKAGLFFKDFLTFWILFSNLVPISLFVTVELIKYYQAFMIGSDLDL
YYEKTDTPTVVRTSSLVEELGQIEYIFSDKTGTLTRNIMEFKSCSIAGHC
YIDKIPEDKTATVEDGIEVGYRKFDDLKKKLNDPSDEDSPIINDFLTLLA
TCHTVIPEFQSDGSIKYQAASPDEGALVQGGADLGYKFIIRKPNSVTVLL
EETGEEKEYQLLNICEFNSTRKRMSAIFRFPDGSIKLFCKGADTVILERL
DDEANQYVEATMRHLEDYASEGLRTLCLAMRDISEGEYEEWNSIYNEAAT
TLDNRAEKLDEAANLIEKNLILIGATAIEDKLQDGVPETIHTLQEAGIKI
WVLTGDRQETAINIGMSCRLLSEDMNLLIINEETRDDTERNLLEKINALN
EHQLSTHDMNTLALVIDGKSLGFALEPELEDYLLTVAKLCKAVICCRVSP
LQKALVVKMVKRKSSSLLLAIGDGANDVSMIQAAHVGVGISGMEGMQAAR
SADIAVGQFKFLKKLLLVHGSWSYQRISVAILYSFYKNTALYMTQFWYVF
ANAFSGQSIMESWTMSFYNLFFTVWPPFVIGVFDQFVSSRLLERYPQLYK
LGQKGQFFSVYIFWGWIINGFFHSAIVFIGTILIYRYGFALNMHGELADH
WSWGVTVYTTSVIIVLGKAALVTNQWTKFTLIAIPGSLLFWLIFFPIYAS
IFPHANISREYYGVVKHTYGSGVFWLTLIVLPIFALVRDFLWKYYKRMYE
PETYHVIQEMQKYNVQRMKKQRGFAFSQAEEGGQEKIVRMYDTTQKRGKY
GELQDASA
Ligand information
Ligand ID2Y5
InChIInChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)46(43(51)45(47)53)62-64(54,55)56/h11,13,17,19,22,24,28,30,39,42-47,50-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43+,44-,45-,46+,47+/m1/s1
InChIKeyROKMWIUSHIHOGI-BWTMTLBLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
ACDLabs 12.01O=C(OCC(OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1O)CCCCCCCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C/C=C\C\C=C/C\C=C/CCCCC
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
FormulaC47 H84 O16 P2
Name(2R)-1-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;
Phosphatidylinositol-4-phosphate;
PI4P
ChEMBL
DrugBank
ZINCZINC000150349227
PDB chain6roi Chain A Residue 1502 [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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PDB6roi Structure and autoregulation of a P4-ATPase lipid flippase.
Resolution3.7 Å
Binding residue
(original residue number in PDB)		W1028 G1096 I1099 A1106 I1110 R1219 W1223 K1224 H1236
Binding residue
(residue number reindexed from 1)		W847 G915 I918 A925 I929 R1038 W1042 K1043 H1055
Annotation score1
Enzymatic activity
Enzyme Commision number 7.6.2.1: P-type phospholipid transporter.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0005215 transporter activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008289 lipid binding
GO:0016887 ATP hydrolysis activity
GO:0046872 metal ion binding
GO:0070273 phosphatidylinositol-4-phosphate binding
GO:0090555 phosphatidylethanolamine flippase activity
GO:0090556 phosphatidylserine floppase activity
GO:0140326 ATPase-coupled intramembrane lipid transporter activity
GO:0140345 phosphatidylcholine flippase activity
GO:0140346 phosphatidylserine flippase activity
Biological Process
GO:0006892 post-Golgi vesicle-mediated transport
GO:0006897 endocytosis
GO:0015914 phospholipid transport
GO:0032456 endocytic recycling
GO:0045332 phospholipid translocation
GO:0140331 aminophospholipid translocation
Cellular Component
GO:0005768 endosome
GO:0005783 endoplasmic reticulum
GO:0005794 Golgi apparatus
GO:0005802 trans-Golgi network
GO:0005886 plasma membrane
GO:0010008 endosome membrane
GO:0016020 membrane
GO:1990530 Cdc50p-Drs2p complex
GO:1990531 phospholipid-translocating ATPase complex

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6roi, PDBe:6roi, PDBj:6roi
PDBsum6roi
PubMed31243363
UniProtP39524|ATC3_YEAST Phospholipid-transporting ATPase DRS2 (Gene Name=DRS2)

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