Structure of PDB 1t9w Chain A Binding Site BS01

Receptor Information

>1t9w Chain A (length=1016) Species: 562 (Escherichia coli)

DRPIFAWVIAIIIMLAGGLAILKLPVAQYPTIAPPAVTISASYPGADAKT
VQDTVTQVIEQNMNGIDNLMYMSSNSDSTGTVQITLTFESGTDADIAQVQ
VQAKLQLAMPLLPQEVQQQGVSVEKSSSSFLMVVGVINTDGTMTQEDISD
YVAANMKDAISRTSGVGDVQLFGSQYAMRIWMNPNELNKFQLTPVDVITA
IKAQNAQVAAGQLGGTPPVKGQQLNASIIAQTRLTSTEEFGKILLKVNQD
GSRVLLRDVAKIELGGENYDIIAEFNGQPASGLGIKLATGANALDTAAAI
RAELAKMEPFFPSGLKIVYPYDTTPFVKISIHEVVKTLVEAIILVFLVMY
LFLQNFRATLIPTIAVPVVLLGTFAVLAAFGFSINTLTMFGMVLAIGLLV
DDAIVVVENVERVMAEEGLPPKEATRKSMGQIQGALVGIAMVLSAVFVPM
AFFGGSTGAIYRQFSITIVSAMALSVLVALILTPALCATMLKFGWFNRMF
EKSTHHYTDSVGGILRSTGRYLVLYLIIVVGMAYLFVRLPSSFLPDEDQG
VFMTMVQLPAGATQERTQKVLNEVTHYYLTKEKNNVESVFAVNGFGFAGR
GQNTGIAFVSLKDWADRPGEENKVEAITMRATRAFSQIKDAMVFAFNLPA
IVELGTATGFDFELIDQAGLGHEKLTQARNQLLAEAAKHPDMLTSVRPNG
LEDTPQFKIDIDQEKAQALGVSINDINTTLGAAWGGSYVNDFIDRGRVKK
VYVMSEAKYRMLPDDIGDWYVRAADGQMVPFSAFSSSRWEYGSPRLERYN
GLPSMEILGQAAPGKSTGEAMELMEQLASKLPTGVGYDWTGMSYQERLSG
NQAPSLYAISLIVVFLCLAALYESWSIPFSVMLVVPLGVIGALLAATFRG
LTNDVYFQVGLLTTIGLSAKNAILIVEFAKDLMDKEGKGLIEATLDAVRM
RLRPILMTSLAFILGVMPLVISTGAGSGAQNAVGTGVMGGMVTATVLAIF
FVPVFFVVVRRRFSRK

Ligand information

• Ligand ID: NFN
• InChI: InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/p-1/t15-,16+,19-/m1/s1
• InChIKey: GPXLMGHLHQJAGZ-JTDSTZFVSA-M
• SMILES:
  OpenEye OEToolkits 1.5.0: CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-]
  OpenEye OEToolkits 1.5.0: CCOc1ccc2ccccc2c1C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-]
  ACDLabs 10.04: O=C([O-])C3N4C(=O)C(NC(=O)c2c1ccccc1ccc2OCC)C4SC3(C)C
  CACTVS 3.341: CCOc1ccc2ccccc2c1C(=O)N[CH]3[CH]4SC(C)(C)[CH](N4C3=O)C([O-])=O
  CACTVS 3.341: CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C([O-])=O
• Formula: C21 H21 N2 O5 S
• Name: 6-[[(2-ETHOXY-1-NAPHTHALENYL)CARBONYL]AMINO]-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE
• PDB chain: 1t9w Chain A Residue 6001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1t9w A Periplasmic Drug-Binding Site of the AcrB Multidrug Efflux Pump: a Crystallographic and Site-Directed Mutagenesis Study
• Resolution: 3.23 Å
• Binding residue (original residue number in PDB): S96 G97 R468
• Binding residue (residue number reindexed from 1): S90 G91 R462
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0005515 protein binding
• GO:0015125 bile acid transmembrane transporter activity
• GO:0015562 efflux transmembrane transporter activity
• GO:0015567 alkane transmembrane transporter activity
• GO:0022857 transmembrane transporter activity
• GO:0042802 identical protein binding
• GO:0042910 xenobiotic transmembrane transporter activity
• GO:0042931 enterobactin transmembrane transporter activity

Biological Process

• GO:0009410 response to xenobiotic stimulus
• GO:0009636 response to toxic substance
• GO:0015721 bile acid and bile salt transport
• GO:0015895 alkane transport
• GO:0015908 fatty acid transport
• GO:0042908 xenobiotic transport
• GO:0042930 enterobactin transport
• GO:0046677 response to antibiotic
• GO:0055085 transmembrane transport
• GO:0140330 xenobiotic detoxification by transmembrane export across the cell outer membrane

Cellular Component

• GO:0005886 plasma membrane
• GO:0016020 membrane
• GO:0098567 periplasmic side of plasma membrane
• GO:1990281 efflux pump complex

External links

• PDB: RCSB:1t9w, PDBe:1t9w, PDBj:1t9w
• PDBsum: 1t9w
• PubMed: 16166543
• UniProt: P31224|ACRB_ECOLI Multidrug efflux pump subunit AcrB (Gene Name=acrB)