Structure of PDB 6roh Chain A Binding Site BS01

Receptor Information

>6roh Chain A (length=1112) Species: 559292 (Saccharomyces cerevisiae S288C)

PRVIHINDSLANSSFGYSDNHISTTKYNFATFLPKFLFQEFSKYANLFFL
CTSAIQQVPHVSPTNRYTTIGTLLVVLIVSAMKECIEDIKRANSDKELNN
STAEIFSEAHDDFVEKRWIDIRVGDIIRVKSEEPIPADTIILSSSEPEGL
CYIETANLDGETNLKIKQSRVETAKFIDVKTLKNMNGKVVSEQPNSSLYT
YEGTMTLNDRQIPLSPDQMILRGATLRNTAWIFGLVIFTGHETKLLRNAT
ATPIKRTAVEKIINRQIIALFTVLIVLILISSIGNVIMSTADAKHLSYLY
LEGTNKAGLFFKDFLTFWILFSNLVPISLFVTVELIKYYQAFMIGSDLDL
YYEKTDTPTVVRTSSLVEELGQIEYIFSDKTGTLTRNIMEFKSCSIAGHC
YIDKIPEDKTATVEDGIEVGYRKFDDLKKKLNDPSDEDSPIINDFLTLLA
TCHTVIPEFQSDGSIKYQAASPDEGALVQGGADLGYKFIIRKPNSVTVLL
EETGEEKEYQLLNICEFNSTRKRMSAIFRFPDGSIKLFCKGADTVILERL
DDEANQYVEATMRHLEDYASEGLRTLCLAMRDISEGEYEEWNSIYNEAAT
TLDNRAEKLDEAANLIEKNLILIGATAIEDKLQDGVPETIHTLQEAGIKI
WVLTGDRQETAINIGMSCRLLSEDMNLLIINEETRDDTERNLLEKINALN
EHQLSTHDMNTLALVIDGKSLGFALEPELEDYLLTVAKLCKAVICCRVSP
LQKALVVKMVKRKSSSLLLAIGDGANDVSMIQAAHVGVGISGMEGMQAAR
SADIAVGQFKFLKKLLLVHGSWSYQRISVAILYSFYKNTALYMTQFWYVF
ANAFSGQSIMESWTMSFYNLFFTVWPPFVIGVFDQFVSSRLLERYPQLYK
LGQKGQFFSVYIFWGWIINGFFHSAIVFIGTILIYRYGFALNMHGELADH
WSWGVTVYTTSVIIVLGKAALVTNQWTKFTLIAIPGSLLFWLIFFPIYAS
IFPHANISREYYGVVKHTYGSGVFWLTLIVLPIFALVRDFLWKYYKRMYE
PETYHVQQFQNAIRKVRQVQRMKKQRGFAFSQAEEGGQEKIVRMYDTTQK
RGKYGELQDASA

Ligand information

• Ligand ID: PSF
• InChI: InChI=1S/C18H34NO10P/c1-3-5-7-9-16(20)26-11-14(29-17(21)10-8-6-4-2)12-27-30(24,25)28-13-15(19)18(22)23/h14-15H,3-13,19H2,1-2H3,(H,22,23)(H,24,25)/t14-,15+/m1/s1
• InChIKey: MIQYPPGTNIFAPO-CABCVRRESA-N
• SMILES:
  CACTVS 3.341: CCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCC
  OpenEye OEToolkits 1.5.0: CCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCC
  CACTVS 3.341: CCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCC
  OpenEye OEToolkits 1.5.0: CCCCCC(=O)OCC(CO[P@@](=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCC
  ACDLabs 10.04: O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCC)CCCCC
• Formula: C18 H34 N O10 P
• Name: 1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERINE;
  PHOSPHATIDYLSERINE
• PDB chain: 6roh Chain A Residue 2101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6roh Structure and autoregulation of a P4-ATPase lipid flippase.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): G1096 I1099 N1100 F1103 R1219 W1223
• Binding residue (residue number reindexed from 1): G915 I918 N919 F922 R1038 W1042
• Annotation score: 1

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

External links

• PDB: RCSB:6roh, PDBe:6roh, PDBj:6roh
• PDBsum: 6roh
• PubMed: 31243363
• UniProt: P39524|ATC3_YEAST Phospholipid-transporting ATPase DRS2 (Gene Name=DRS2)