BioLiP

Receptor Information

>2rdd Chain A (length=1018) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MPNFFIDRPIFAWVIAIIIMLAGGLAILKLPVAQYPTIAPPAVTISASYP
GADAKTVQDTVTQVIEQNMNGIDNLMYMSSNSDSTGTVQITLTFESGTDA
DIAQVQVQNKLQLAMPLLPQEVQQQGVSVEKSSSSFLMVVGVINTDGTMT
QEDISDYVAANMKDAISRTSGVGDVQLFGSQYAMRIWMNPNELNKFQLTP
VDVITAIKAQNAQVAAGQLGGTPPVKGQQLNASIIAQTRLTSTEEFGKIL
LKVNQDGSRVLLRDVAKIELGGENYDIIAEFNGQPASGLGIKLAANALDT
AAAIRAELAKMEPFFPSGLKIVYPYDTTPFVKISIHEVVKTLVEAIILVF
LVMYLFLQNFRATLIPTIAVPVVLLGTFAVLAAFGFSINTLTMFGMVLAI
GLLVDDAIVVVENVERVMAEEGLPPKEATRKSMGQIQGALVGIAMVLSAV
FVPMAFFGGSTGAIYRQFSITIVSAMALSVLVALILTPALCATMLKPIAK
KGFFGWFNRMFEKSTHHYTDSVGGILRSTGRYLVLYLIIVVGMAYLFVRL
PSSFLPDEDQGVFMTMVQLPAGATQERTQKVLNEVTHYYLTKEKNNVESV
FAVNGFGFAGRGQNTGIAFVSLKDWADRPGEENKVEAITMRATRAFSQIK
DAMVFAFNLPAIVEFDFELIDQAGLGHEKLTQARNQLLAEAAKHPDMVRP
NGLEDTPQFKIDIDQEKAQALGVSINDINTTLGAAWGGSYVNDFIDRGRV
KKVYVMSEAKYRMLPDDIGDWYVRAADGQMVPFSAFSSSRWEYGSPRLER
YNGLPSMEILGQAAPGKSTGEAMELMEQLASKLPTGVGYDWTGMSYQERL
SGNQAPSLYAISLIVVFLCLAALYESWSIPFSVMLVVPLGVIGALLAATF
RGLTNDVYFQVGLLTTIGLSAKNAILIVEFAKDLMDKEGKGLIEATLDAV
RMRLRPILMTSLAFILGVMPLVISTGAGSGAQNAVGTGVMGGMVTATVLA
IFFVPVFFVVVRRRFSRK

Ligand ID

AIC

InChI

InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1

InChIKey

AVKUERGKIZMTKX-NJBDSQKTSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=C(O)C2N3C(=O)C(NC(=O)C(c1ccccc1)N)C3SC2(C)C
OpenEye OEToolkits 1.5.0	CC1(C(N2C(S1)C(C2=O)NC(=O)C(c3ccccc3)N)C(=O)O)C
CACTVS 3.341	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O
OpenEye OEToolkits 1.5.0	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
CACTVS 3.341	CC1(C)S[CH]2[CH](NC(=O)[CH](N)c3ccccc3)C(=O)N2[CH]1C(O)=O

Formula

C16 H19 N3 O4 S

Name

(2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID;
AMPICILLIN;
D(-)-ALPHA-AMINOBENZYLPENICILLIN;
6-[D(-)-ALPHA-AMINOPHENYLLACETAMIDO]PENICILLANIC ACID

PDB chain

2rdd Chain A Residue 1110 [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]

PDB	2rdd Crystal structure of AcrB in complex with a single transmembrane subunit reveals another twist.
Resolution	3.5 Å
Binding residue (original residue number in PDB)	K29 A384 A385 F386
Binding residue (residue number reindexed from 1)	K29 A382 A383 F384
Annotation score	1

Enzyme Commision number

	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

PDB	RCSB:2rdd, PDBe:2rdd, PDBj:2rdd
PDBsum	2rdd
PubMed	18073115
UniProt	P31224\|ACRB_ECOLI Multidrug efflux pump subunit AcrB (Gene Name=acrB)

[Back to BioLiP]

Structure of PDB 2rdd Chain A Binding Site BS01