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Receptor Information

>4gcq 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

0JM

InChI

InChI=1S/C17H20N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,13-14,21H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9-,10-,11+,13-,14-/m1/s1

InChIKey

ASNJKAXIMWOZDG-KHQUWSPVSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1(C(N2C(C(C2S1)NC(=O)C(c3ccccc3)C(=O)O)O)C(=O)O)C
CACTVS 3.370	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(O)=O)c3ccccc3)[C@@H](O)N2[C@H]1C(O)=O
CACTVS 3.370	CC1(C)S[CH]2[CH](NC(=O)[CH](C(O)=O)c3ccccc3)[CH](O)N2[CH]1C(O)=O
OpenEye OEToolkits 1.7.6	CC1([C@@H](N2[C@@H]([C@H]([C@H]2S1)NC(=O)[C@@H](c3ccccc3)C(=O)O)O)C(=O)O)C
ACDLabs 12.01	O=C(O)C(c1ccccc1)C(=O)NC3C(O)N2C(C(=O)O)C(SC23)(C)C

Formula

C17 H20 N2 O6 S

Name

(2S,5R,6R,7R)-6-{[(2R)-2-carboxy-2-phenylacetyl]amino}-7-hydroxy-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carbo xylic acid;
Carbenicillin

PDB chain

4gcq 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	4gcq The Binding of Antibiotics in OmpF Porin.
Resolution	2.2 Å
Binding residue (original residue number in PDB)	Y14 G15 K16 R42 K46 E62
Binding residue (residue number reindexed from 1)	Y7 G8 K9 R35 K39 E55
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:4gcq, PDBe:4gcq, PDBj:4gcq
PDBsum	4gcq
PubMed	23201272
UniProt	P02931\|OMPF_ECOLI Outer membrane porin F (Gene Name=ompF)

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Structure of PDB 4gcq Chain A Binding Site BS01