Structure of PDB 6un3 Chain A Binding Site BS01 |
| >6un3 Chain A (length=502) Species: 287 (Pseudomonas aeruginosa)
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ARSVRHIAIPAHRGLITDRNGEPLAVSTPVTTLWANPKELMTAKERWPQL
AAALGQDTKLFADRIEQNAEREFIYLVRGLTPEQGEGVIALKVPGVYSIE
EFRRFYPAGEVVAHAVGFTDVDDRGREGIELAFDEWLAGVPGKRQVLKDR
RGRVIKDVQVTKNAKPGKTLALSIDLRLQYLAHRELRNALLENGAKAGSL
VIMDVKTGEILAMTNQPTYNPNNRRNLQPAAMRNRAMIDVFEPGSTVKPF
SMSAALASGRWKPSDIVDVYPGTLQIGRYTIRDVSRNSRQLDLTGILIKS
SNVGISKIAFDIGAESIYSVMQQVGLGQDTGLGFPGERVGNLPNHRKWPK
AETATLAYGYGLSVTAIQLAHAYAALANDGKSVPLSMTRVDRVPDGVQVI
SPEVASTVQGMLQQVVEAQGGVFRAQVPGYHAAGKSGTARKNAYRSLFAG
FAPATDPRIAMVVVIDEPSKAGYFGGLVSAPVFSKVMAGALRLMNVPPDN
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| Ligand ID | XT8 |
| InChI | InChI=1S/C15H18N2O6S2/c1-15(2)10(14(22)23)17-12(25-15)8(5-18)16-11(19)9(13(20)21)7-3-4-24-6-7/h3-6,8-10,12,17H,1-2H3,(H,16,19)(H,20,21)(H,22,23)/t8-,9-,10+,12-/m1/s1 |
| InChIKey | GQZADNJRZOHJDT-MWGHHZFTSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2ccsc2)C(=O)O)C(=O)O)C | | CACTVS 3.385 | CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](C(O)=O)c2cscc2)C=O | | CACTVS 3.385 | CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](C(O)=O)c2cscc2)C=O | | OpenEye OEToolkits 2.0.7 | CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccsc2)C(=O)O)C(=O)O)C | | ACDLabs 12.01 | C(=O)C(NC(C(c1cscc1)C(O)=O)=O)C2SC(C(C(O)=O)N2)(C)C |
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| Formula | C15 H18 N2 O6 S2 |
| Name | (2R,4S)-2-[(1R)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
ticarcillin |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6un3 Chain A Residue 602
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| Enzyme Commision number |
3.4.16.4: serine-type D-Ala-D-Ala carboxypeptidase. |
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