Structure of PDB 2wzx Chain A Binding Site BS01

Receptor Information
>2wzx Chain A (length=362) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDG
RRVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRF
DGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLY
SNPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYA
QGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQ
ALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIAR
LPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERV
KIAYAILSGLEQ
Ligand information
Ligand IDZX0
InChIInChI=1S/C12H22N4O6S/c17-11(18)10-9(15-23(20,21)22)4-7-16(10)12(19)14-8-2-1-5-13-6-3-8/h8-10,13,15H,1-7H2,(H,14,19)(H,17,18)(H,20,21,22)/t8-,9+,10-/m0/s1
InChIKeyWWLDRJMXWRULQB-AEJSXWLSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1C1CC(CCNC1)NC(=O)N2CCC(C2C(=O)O)NS(=O)(=O)O
OpenEye OEToolkits 1.6.1C1C[C@@H](CCNC1)NC(=O)N2CC[C@H]([C@H]2C(=O)O)NS(=O)(=O)O
ACDLabs 10.04O=S(=O)(O)NC2C(C(=O)O)N(C(=O)NC1CCCNCC1)CC2
CACTVS 3.352OC(=O)[CH]1[CH](CCN1C(=O)N[CH]2CCCNCC2)N[S](O)(=O)=O
CACTVS 3.352OC(=O)[C@@H]1[C@@H](CCN1C(=O)N[C@H]2CCCNCC2)N[S](O)(=O)=O
FormulaC12 H22 N4 O6 S
Name(3R)-1-[(4S)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-L-proline
ChEMBL
DrugBank
ZINCZINC000058639118
PDB chain2wzx Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2wzx Side Chain Sar of Bicyclic Beta-Lactamase Inhibitors (Blis). 1. Discovery of a Class C Bli for Combination with Imipinem.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		S90 Q146 Y177 N179 Y249 T343 G344 S345
Binding residue
(residue number reindexed from 1)		S63 Q119 Y150 N152 Y222 T316 G317 S318
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.00,IC50=1.0uM
Enzymatic activity
Catalytic site (original residue number in PDB) S90 K93 Y177 E299 K342 S345
Catalytic site (residue number reindexed from 1) S63 K66 Y150 E272 K315 S318
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2wzx, PDBe:2wzx, PDBj:2wzx
PDBsum2wzx
PubMed20044254
UniProtP24735|AMPC_PSEAE Beta-lactamase (Gene Name=ampC)

[Back to BioLiP]