Structure of PDB 4x53 Chain A Binding Site BS01

Receptor Information
>4x53 Chain A (length=243) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHISSQQHEKAIKSYFDEAQTQGVIIIKEGKNLSTYGNALARANKEYVPA
STFKMLNALIGLENHKATTNEIFKWDGKKRTYPMWEKDMTLGEAMALSAD
PVYQELARRTGLELMQKEVKRVNFGNTNIGTQVDNFWGPLKITPVQEVNF
ADDLAHNRLPFKLETQEEVKKMLLIKEVNGSKIYAKSGWGMGVTSQVGWL
TGWVEQANGKKIPFSLNLEMKEGMSGSIRNEITYKSLENLGII
Ligand information
Ligand IDAZR
InChIInChI=1S/C13H19N5O8S2/c1-6(18-28(23,24)25)7(4-19)15-10(20)9(8-5-27-12(14)16-8)17-26-13(2,3)11(21)22/h4-7,18H,1-3H3,(H2,14,16)(H,15,20)(H,21,22)(H,23,24,25)/b17-9-/t6-,7+/m0/s1
InChIKeyOEVQTUTXOVDNJO-GEEOIBTQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H]([C@@H](C=O)NC(=O)/C(=N\OC(C)(C)C(=O)O)/c1csc(n1)N)NS(=O)(=O)O
CACTVS 3.370C[CH](N[S](O)(=O)=O)[CH](NC(=O)C(=NOC(C)(C)C(O)=O)c1csc(N)n1)C=O
ACDLabs 12.01O=S(=O)(O)NC(C)C(C=O)NC(=O)C(=N\OC(C(=O)O)(C)C)/c1nc(sc1)N
OpenEye OEToolkits 1.7.6CC(C(C=O)NC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)N)NS(=O)(=O)O
CACTVS 3.370C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)\C(=N/OC(C)(C)C(O)=O)c1csc(N)n1)C=O
FormulaC13 H19 N5 O8 S2
Name2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid;
AZTREONAM, open form
ChEMBL
DrugBank
ZINCZINC000015542371
PDB chain4x53 Chain A Residue 301 [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]
PDB4x53 Structural Basis of Activity against Aztreonam and Extended Spectrum Cephalosporins for Two Carbapenem-Hydrolyzing Class D beta-Lactamases from Acinetobacter baumannii.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S81 S128 W167 S219 G220 W221 G222 M223 R261
Binding residue
(residue number reindexed from 1)		S51 S98 W137 S187 G188 W189 G190 M191 R229
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S81 K84 S128 Y133 W167 W221
Catalytic site (residue number reindexed from 1) S51 K54 S98 Y103 W137 W189
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008658 penicillin binding
Biological Process
GO:0071555 cell wall organization

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4x53, PDBe:4x53, PDBj:4x53
PDBsum4x53
PubMed25710192
UniProtD2XKK9

[Back to BioLiP]