BioLiP

Receptor Information

>4gcs 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

1RG

InChI

InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-17,23,25,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-/m1/s1

InChIKey

PGRRQYXTRXQDDJ-SKHPLXCOSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C(O)c1cc(ccc1)NC(=O)C3NCC(SC2=C(C(=O)O)NC(C2C)C(C=O)C(O)C)C3
OpenEye OEToolkits 1.7.6	C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)[C@H](C=O)[C@@H](C)O
OpenEye OEToolkits 1.7.6	CC1C(NC(=C1SC2CC(NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)C(C=O)C(C)O
CACTVS 3.370	C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O
CACTVS 3.370	C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O

Formula

C22 H27 N3 O7 S

Name

(4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid;
ERTAPENEM, bound form PRE-ISOMERIZED

PDB chain

4gcs Chain A Residue 401 [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	4gcs The Binding of Antibiotics in OmpF Porin.
Resolution	1.87 Å
Binding residue (original residue number in PDB)	R168 S248
Binding residue (residue number reindexed from 1)	R161 S241
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:4gcs, PDBe:4gcs, PDBj:4gcs
PDBsum	4gcs
PubMed	23201272
UniProt	P02931\|OMPF_ECOLI Outer membrane porin F (Gene Name=ompF)

[Back to BioLiP]

Structure of PDB 4gcs Chain A Binding Site BS01