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●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

Structure of PDB 4f4c Chain A Binding Site BS02

Receptor Information >4f4c Chain A (length=1250) Species: 6239 (Caenorhabditis elegans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] NGSLRQSLRTLDSFSLAPEDVLKTAIKTVEDYEGDNIDSNGEIKITRDEV VNKVSIPQLYRYTTTLEKLLLFIGTLVAVITGAGLPLMSILQGKVSQAFI NEQIVINNNGSTFLPTGQNYTKTDFEHDVMNVVWSYAAMTVGMWAAGQIT VTCYLYVAEQMNNRLRREFVKSILRQEISWFDTNHSGTLATKLFDNLERV KEGTGDKIGMAFQYLSQFITGFIVAFTHSWQLTLVMLAVTPIQALCGFAI AKSMSTFAIRETLRYAKAGKVVEETISSIRTVVSLNGLRYELERYSTAVE EAKKAGVLKGLFLGISFGAMQASNFISFALAFYIGVGWVHDGSLNFGDML TTFSSVMMGSMALGLAGPQLAVLGTAQGAASGIYEVLDRKPVIDSSSKAG RKDMKIKGDITVENVHFTYPSRPDVPILRGMNLRVNAGQTVALVGSSGCG KSTIISLLLRYYDVLKGKITIDGVDVRDINLEFLRKNVAVVSQEPALFNC TIEENISLGKEGITREEMVAACKMANAEKFIKTLPNGYNTLVGDRGTQLS GGQKQRIAIARALVRNPKILLLDEATSALDAESEGIVQQALDKAAKGRTT IIIAHRLSTIRNADLIISCKNGQVVEVGDHRALMAQQGLYYDLVTAQTFT DAVDSAAEGERIGKDALSRLKQELEENNAQKTNLFEILYHARPHALSLFI GMSTATIGGFIYPTYSVFFTSFMNVFAGNPADFLSQGHFWALMFLVLAAA QGICSFLMTFFMGIASESLTRDLRNKLFRNVLSQHIGFFDSPQNASGKIS TRLATDVPNLRTAIDFRFSTVITTLVSMVAGIGLAFFYGWQMALLIIAIL PIVAFGQYLRGRRFTGKNVKSASEFADSGKIAIEAIENVRTVQALAREDT FYENFCEKLDIPHKEAIKEAFIQGLSYGCASSVLYLLNTCAYRMGLALII TDPPTMQPMRVLRVMYAITISTSTLGFATSYFPEYAKATFAGGIIFGMLR KISKIDSLSLAGEKKKLYGKVIFKNVRFAYPERPEIEILKGLSFSVEPGQ TLALVGPSGCGKSTVVALLERFYDTLGGEIFIDGSEIKTLNPEHTRSQIA IVSQEPTLFDCSIAENIIYGLDPSSVTMAQVEEAARLANIHNFIAELPEG FETRVGDRGTQLSGGQKQRIAIARALVRNPKILLLDEATSALDTESEKVV QEALDRAREGRTCIVIAHRLNTVMNADCIAVVSNGTIIEKGTHTQLMSEK

Ligand information Ligand ID 0SA InChI InChI=1S/C23H44O10S/c1-2-3-4-5-6-7-8-9-10-11-34-23-20(30)18(28)21(15(13-25)32-23)33-22-19(29)17(27)16(26)14(12-24)31-22/h14-30H,2-13H2,1H3/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23+/m1/s1 InChIKey SQISXDUZDUDUNY-GNKAUAAYSA-N SMILES Software SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCSC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O CACTVS 3.370 CCCCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O CACTVS 3.370 CCCCCCCCCCCS[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O OpenEye OEToolkits 1.7.6 CCCCCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O ACDLabs 12.01 S(CCCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO Formula C23 H44 O10 S Name undecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside ChEMBL DrugBank ZINC ZINC000098207859 PDB chain 4f4c Chain A Residue 1406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 4f4c Crystal structure of the multidrug transporter P-glycoprotein from Caenorhabditis elegans. Resolution 3.4 Å Binding residue (original residue number in PDB) Q913 Y914 R916 G1032 T1035 Binding residue (residue number reindexed from 1) Q857 Y858 R860 G976 T979 Annotation score 1

Enzymatic activity Enzyme Commision number 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:0042626 ATPase-coupled transmembrane transporter activity GO:0140359 ABC-type transporter activity

	Biological Process
GO:0010038	response to metal ion
GO:0042908	xenobiotic transport
GO:0045087	innate immune response
GO:0050829	defense response to Gram-negative bacterium
GO:0055085	transmembrane transport
GO:0093002	response to nematicide

	Cellular Component
GO:0016020	membrane
GO:0016324	apical plasma membrane

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