Structure of PDB 6tix Chain BBB Binding Site BS01 |
| >6tix Chain BBB (length=533) Species: 632 (Yersinia pestis)
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RIKLVPIAPSRGMIFDRNGTPLALNRTIYQLELMPEKIENLSATLNALRP
IVDLTDDDIANFEKERKRSRRTSIAVKTPLTEVQVARFAVNQFRFPGIEV
KGYQRRFYPYGSALTHVIGYVSKINDKDVERLDKEGILPNYAATHDIGKL
GIERYYESTLHGKTGYEEVEVNNRGRVIRQLHEQPPQAGKDIYLTLDLSL
QIYIEKLLSGSRAAVVVTDPRTGGILALVSNPSYDPNLFVDGISNKDYQG
LLNDTNRPLINRATQGVYPPASTVKPYIAVSALSAGVITKNTSLFDPGWW
QLPKRYRDWKKWGHGRLNVTKALEESADTFFYQVAYDMGIDRLSSWMSKF
GYGEYTGIDLSEERAGLMPTREWKQKRHKKPWYQGDTIPVGIGQGYWTAT
PIQMAKSLMTLINDGTVKTPHLLQSTRIDGVLVPYKQDSTQIGSINSGYW
EIAKDGMYGVANRPNGTGRKFFEGTPYKAAAKSGTAQLRDHKLMVAFAPY
ENPTVSVAIILENGGAGPAVGTITRQILDHILL |
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| Ligand ID | DH4 |
| InChI | InChI=1S/C15H25N3O3S/c1-15(2)12(14(20)21)17-13(22-15)11(9-19)16-10-18-7-5-3-4-6-8-18/h9-13,17H,3-8H2,1-2H3,(H,20,21)/b16-10+/t11-,12?,13?/m1/s1 |
| InChIKey | GIESTXBEHWEDNC-XRSRENSCSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | CC1(C(NC(S1)[C@H](C=O)/N=C/N2CCCCCC2)C(=O)O)C | | CACTVS 3.370 | CC1(C)SC(NC1C(O)=O)[CH](C=O)N=CN2CCCCCC2 | | OpenEye OEToolkits 1.7.6 | CC1(C(NC(S1)C(C=O)N=CN2CCCCCC2)C(=O)O)C | | ACDLabs 12.01 | O=C(O)C1NC(SC1(C)C)C(/N=C/N2CCCCCC2)C=O | | CACTVS 3.370 | CC1(C)SC(NC1C(O)=O)[C@@H](C=O)N=CN2CCCCCC2 |
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| Formula | C15 H25 N3 O3 S |
| Name | 2-[(1R)-1-{[(E)-azepan-1-ylmethylidene]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
Mecillinam, bound form |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6tix Chain BBB Residue 701
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| Enzyme Commision number |
3.4.16.4: serine-type D-Ala-D-Ala carboxypeptidase. |
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