Structure of PDB 4ben Chain B Binding Site BS01 |
| >4ben Chain B (length=465) Species: 72570 (Actinomadura sp. R39)
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RLTELREDIDAILEDPALEGAVSGVVVVDTATGEELYSRDGGEQLLPASN
MKLFTAAAALEVLGADHSFGTEVAAESAPGRRGEVQDLYLVGRGDPTLSA
EDLDAMAAEVAASGVRTVRGDLYADDTWFDSERLVDDWWPEDEPYAYSAQ
ISALTVAHGERFDTGVTEVSVTPAAEGEPADVDLGAAEGYAELDNRAVTG
AAGSANTLVIDRPVGTNTIAVTGSLPADAAPVTALRTVDEPAALAGHLFE
EALESNGVTVKGDVGLGGVPADWQDAEVLADHTSAELSEILVPFMKFSNN
GHAEMLVKSIGQETAGAGTWDAGLVGVEEALSGLGVDTAGLVLNDGSGLS
RGNLVTADTVVDLLGQAGSAPWAQTWSASLPVAGESDPFVGGTLANRMRG
TAAEGVVEAKTGTMSGVSALSGYVPGPEGELAFSIVNNGHSGPAPLAVQD
AIAVRLAEYAGHQAP |
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| Ligand ID | IM2 |
| InChI | InChI=1S/C12H19N3O4S/c1-7(17)8(5-16)9-4-10(11(15-9)12(18)19)20-3-2-14-6-13/h5-9,15,17H,2-4H2,1H3,(H2,13,14)(H,18,19)/t7-,8-,9-/m1/s1 |
| InChIKey | UACUABDJLSUFFC-IWSPIJDZSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | [H]/N=C/NCCSC1=C(N[C@H](C1)[C@H](C=O)[C@@H](C)O)C(=O)O | | ACDLabs 12.01 | O=C(O)C1=C(SCCNC=[N@H])CC(N1)C(C=O)C(O)C | | CACTVS 3.370 | C[C@@H](O)[C@@H](C=O)[C@H]1CC(=C(N1)C(O)=O)SCCNC=N | | OpenEye OEToolkits 1.7.6 | CC(C(C=O)C1CC(=C(N1)C(=O)O)SCCNC=N)O | | CACTVS 3.370 | C[CH](O)[CH](C=O)[CH]1CC(=C(N1)C(O)=O)SCCNC=N |
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| Formula | C12 H19 N3 O4 S |
| Name | (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox ylic acid;
IMIPENEM, open form;
N-FORMIMIDOYL-THIENAMYCINE, open form |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000103040234
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| PDB chain | 4ben Chain B Residue 500
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| Enzyme Commision number |
3.4.16.4: serine-type D-Ala-D-Ala carboxypeptidase. |
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