Structure of PDB 4f4c Chain A Binding Site BS01

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 ID0SA
InChIInChI=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
InChIKeySQISXDUZDUDUNY-GNKAUAAYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCCCCSC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
CACTVS 3.370CCCCCCCCCCCS[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 3.370CCCCCCCCCCCS[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6CCCCCCCCCCCS[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 12.01S(CCCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO
FormulaC23 H44 O10 S
Nameundecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside
ChEMBL
DrugBank
ZINCZINC000098207859
PDB chain4f4c Chain A Residue 1405 [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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PDB4f4c Crystal structure of the multidrug transporter P-glycoprotein from Caenorhabditis elegans.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		E22 Q913 L990 S1029 G1032
Binding residue
(residue number reindexed from 1)		E19 Q857 L934 S973 G976
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4f4c, PDBe:4f4c, PDBj:4f4c
PDBsum4f4c
PubMed23000902
UniProtP34712|PGP1_CAEEL Multidrug resistance protein pgp-1 (Gene Name=pgp-1)

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