Structure of PDB 7tby Chain A Binding Site BS01

Receptor Information
>7tby Chain A (length=1788) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CWPQLRLLLWKNLTFRRRQTCQLLLEVAWPLFIFLILISVRLSYPPYEQH
ECHFPNKAMPSAGTLPWVQGIICNANNPCFRYPTPGEAPGVVGNFNKSIV
ARLFSDARRLLLYSQKDTSMKDMRKVLRTLQQPSKELAEATKTLLHSLGT
LAQELFSMRSWSDMRQEVMFLTSSTQIYQAVSRIVCGHPFYDNSTTPYCN
DLMKNLESSPLSRIIWKALKPLLVGKILYTPDTPATRQVMAEVNKTFQEL
AVFHDLEGMWEELSPKIWTFMENSQEMDLVRMLLDSRDNDHFWEQQLDGL
DWTAQDIVAFLAKHPVYTWREAFNETNQAIRTISRFMECVNLNKLEPIAT
EVWLINKSMELLDERKFWAGIVFTGITPGSIELPHHVKYKIRMDIDNVER
TNKIKDGYWDPGPRADPFEDMRYVWGGFAYLQDVVEQAIIRVLTGTEKKT
GVYMQQMPYPCYVDDIFLRVMSRSMPLFMTLAWIYSVAVIIKGIVYEKEA
RLKETMRIMGLDNSILWFSWFISSLIPLLVSAGLLVVILKLGNLLPYSDP
SVVFVFLSVFAVVTILQCFLISTLFSRANLAAACGGIIYFTLYLPYVLCV
AWRDYVGFTLKIFASLLSPVAFGFGCEYFALFEEQGIGVQWDNNLTTSVS
MMLFDTFLYGVMTWYIEAVFPGQYGIPRCMEEEPTHLKLGVSIQNLVKVY
LALNFYEGQITSFLGHNGAGKTTTMSILTGLFPPTSGTAYILGKDIRSEM
STIRQNLGVCPQHNVLFDMLTVEEHIWFYARLKGLSEKHVKAEMEQMALD
VGLPSSKLKSKTSQLSGGMQRKLSVALAFVGGSKVVILDEPTAGVDPYSR
RGIWELLLKYRQGRTIILSTHHMDEADVLGDRIAIISHGKLCCVGSSLFL
KNQLGTGYYLTLVKVSAISNLIRKHVSEARLVEDIGHELTYVLPYEGAFV
ELFHEIDDRLSDLGISSYGISETTLEEIFLKVAWKLTQQQFVALLWKRLL
IARRSRKGFFAQIVLPAVFVCIALVFSLIVPPFGKYPSLELQPWMYNEQY
TFVSNDAPEDTGTLELLNALTKDPGFGTRCMEGNPIPDTPCQAGEEEWTT
APVPQTIMDLFQNGNWTMQNPSPACQCSSDKIKKMLPVCPPGAGGLPPPQ
RKQNTADILQDLTGRNISDYLVKTYVQIIAKSLKNKIWVNEFRYGGFSLG
VSSQEVNDAIKQMKKHLKLAKDSSADRFLNSLGRFMTGLDTKNNVKVWFN
NKGWHAISSFLNVINNAILRANLQKGENPSHYGITAFNHPLNLTKQQLSE
VALMTTSVDVLVSICVIFAMSFVPASFVVFLIQERVSKAKHLQFISGVKP
VIYWLSNFVWDMCNYVVPATLVIIIFICFQQKSYVSSTNLPVLALLLLLY
GWSITPLMYPASFVFKIPSTAYVVLTSVNLFIGINGSVATFVINDILKSV
FLIFPHFCLGRGLIDMVKNQAMADALERFGENRFVSPLSWDLVGRNLFAM
AVEGVVFFLITVLIQYRFVDRICVGIPPGECFGLLGVNGAGKSSTFKMLT
EVHQNMGYCPQFDAITELLTGREHVEFFALLRGVPEKEVGKVGEWAIRKL
GLVKYGEKYAGNYSGGNKRKLSTAMALIGGPPVVFLDEPTTGMDPKARRF
LWNCALSVVKEGRSVVLTSHSMEECEALCTRMAIMVNGRFRCLGSVQHLK
NRFGDGYTIVVRIPDLKPVQDFFGLAFPGSVLKEKHRNMLQYQLPSSLSS
LARIFSILSQSKKRLHIEDYSVSQTTLDQVFVNFAKDQ
Ligand information
Ligand IDCLR
InChIInChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyHVYWMOMLDIMFJA-DPAQBDIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
FormulaC27 H46 O
NameCHOLESTEROL
ChEMBLCHEMBL112570
DrugBankDB04540
ZINCZINC000003875383
PDB chain7tby Chain A Residue 2501 [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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PDB7tby Cholesterol efflux mechanism revealed by structural analysis of human ABCA1 conformational states.
Resolution4.0 Å
Binding residue
(original residue number in PDB)		W278 S279
Binding residue
(residue number reindexed from 1)		W161 S162
Annotation score5
Enzymatic activity
Enzyme Commision number 7.6.2.1: P-type phospholipid transporter.
Gene Ontology
Molecular Function
GO:0005102 signaling receptor binding
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0005548 phospholipid transporter activity
GO:0008035 high-density lipoprotein particle binding
GO:0008320 protein transmembrane transporter activity
GO:0015485 cholesterol binding
GO:0016887 ATP hydrolysis activity
GO:0019905 syntaxin binding
GO:0031210 phosphatidylcholine binding
GO:0031267 small GTPase binding
GO:0034185 apolipoprotein binding
GO:0034186 apolipoprotein A-I binding
GO:0034188 apolipoprotein A-I receptor activity
GO:0042626 ATPase-coupled transmembrane transporter activity
GO:0046623 sphingolipid floppase activity
GO:0051117 ATPase binding
GO:0090554 phosphatidylcholine floppase activity
GO:0090556 phosphatidylserine floppase activity
GO:0120020 cholesterol transfer activity
GO:0140326 ATPase-coupled intramembrane lipid transporter activity
GO:0140328 floppase activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0002790 peptide secretion
GO:0006869 lipid transport
GO:0006911 phagocytosis, engulfment
GO:0007040 lysosome organization
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007189 adenylate cyclase-activating G protein-coupled receptor signaling pathway
GO:0007584 response to nutrient
GO:0008203 cholesterol metabolic process
GO:0009306 protein secretion
GO:0009410 response to xenobiotic stimulus
GO:0010745 negative regulation of macrophage derived foam cell differentiation
GO:0010875 positive regulation of cholesterol efflux
GO:0010887 negative regulation of cholesterol storage
GO:0015914 phospholipid transport
GO:0016197 endosomal transport
GO:0023061 signal release
GO:0030301 cholesterol transport
GO:0031667 response to nutrient levels
GO:0032367 intracellular cholesterol transport
GO:0032489 regulation of Cdc42 protein signal transduction
GO:0033344 cholesterol efflux
GO:0033552 response to vitamin B3
GO:0033700 phospholipid efflux
GO:0034380 high-density lipoprotein particle assembly
GO:0034616 response to laminar fluid shear stress
GO:0038027 apolipoprotein A-I-mediated signaling pathway
GO:0042157 lipoprotein metabolic process
GO:0042158 lipoprotein biosynthetic process
GO:0042632 cholesterol homeostasis
GO:0043691 reverse cholesterol transport
GO:0045332 phospholipid translocation
GO:0051649 establishment of localization in cell
GO:0055085 transmembrane transport
GO:0055091 phospholipid homeostasis
GO:0060155 platelet dense granule organization
GO:0071222 cellular response to lipopolysaccharide
GO:0071300 cellular response to retinoic acid
GO:0071345 cellular response to cytokine stimulus
GO:0071397 cellular response to cholesterol
GO:0071404 cellular response to low-density lipoprotein particle stimulus
GO:0071466 cellular response to xenobiotic stimulus
GO:0071806 protein transmembrane transport
GO:0090107 regulation of high-density lipoprotein particle assembly
GO:0090108 positive regulation of high-density lipoprotein particle assembly
GO:0099039 sphingolipid translocation
GO:0140115 export across plasma membrane
Cellular Component
GO:0005768 endosome
GO:0005789 endoplasmic reticulum membrane
GO:0005794 Golgi apparatus
GO:0005886 plasma membrane
GO:0009897 external side of plasma membrane
GO:0009986 cell surface
GO:0016020 membrane
GO:0016323 basolateral plasma membrane
GO:0030139 endocytic vesicle
GO:0043231 intracellular membrane-bounded organelle
GO:0045121 membrane raft
GO:0045335 phagocytic vesicle
GO:0048471 perinuclear region of cytoplasm
GO:0097708 intracellular vesicle

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7tby, PDBe:7tby, PDBj:7tby
PDBsum7tby
PubMed37181814
UniProtO95477|ABCA1_HUMAN Phospholipid-transporting ATPase ABCA1 (Gene Name=ABCA1)

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