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Receptor Information

>4gcp Chain A (length=333) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GNKVDLYGKAVGLHYFSKGNGENSYGGNGDMTYARLGFKGETQINSDLTG
YGQWEYNFQGNNSEGADAQTGNKTRLAFAGLKYADVGSFDYGRNYGVVYD
ALGYTDMLPEFGGDTAYSDDFFVGRVGGVATYRNSNFFGLVDGLNFAVQY
LGKNERDTARRSNGDGVGGSISYEYEGFGIVGAYGAADRTNLQEAQPLGN
GKKAEQWATGLKYDANNIYLAANYGETRNATPITNKFTNTSGFANKTQDV
LLVAQYQFDFGLRPSIAYTKSKAKDVEGIGDVDLVNYFEVGATYYFNKNM
STYVDYIINQIDSDNKLGVGSDDTVAVGIVYQF

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

4gcp Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4gcp The Binding of Antibiotics in OmpF Porin.
Resolution	1.98 Å
Binding residue (original residue number in PDB)	Y32 F118 G119 Y124 S125
Binding residue (residue number reindexed from 1)	Y25 F111 G112 Y117 S118
Annotation score	1

Enzyme Commision number

	Molecular Function
GO:0001530	lipopolysaccharide binding
GO:0005216	monoatomic ion channel activity
GO:0005515	protein binding
GO:0008289	lipid binding
GO:0015288	porin activity
GO:0042802	identical protein binding
GO:0042912	colicin transmembrane transporter activity
GO:0097718	disordered domain specific binding

	Biological Process
GO:0006811	monoatomic ion transport
GO:0015031	protein transport
GO:0034220	monoatomic ion transmembrane transport
GO:0043213	bacteriocin transport
GO:0070207	protein homotrimerization

	Cellular Component
GO:0009279	cell outer membrane
GO:0016020	membrane
GO:0034702	monoatomic ion channel complex
GO:0046930	pore complex

PDB	RCSB:4gcp, PDBe:4gcp, PDBj:4gcp
PDBsum	4gcp
PubMed	23201272
UniProt	P02931\|OMPF_ECOLI Outer membrane porin F (Gene Name=ompF)

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Structure of PDB 4gcp Chain A Binding Site BS01