Structure of PDB 2wgi Chain A Binding Site BS01

Receptor Information
>2wgi Chain A (length=234) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SITENTSWNKEFSAEAVNGVFVLCKSSSKSCATNDLARASKEYLPASTFK
IPNAIIGLETGVIKNEHQVFKWDGKPRAMKQWERDLTLRGAIQVSAVPVF
QQIAREVGEVRMQKYLKKFSYGNALEGQLRISAVNQVEFLESLYLNKLSA
SKENQLIVKEALVTEAAPEYLVHSKTGFSGVGTESNPGVAWWVGWVEKET
EVYFFAFNMDIDNESKLPLRKSIPTKIMESEGII
Ligand information
Ligand IDPNM
InChIInChI=1S/C16H20N2O4S/c1-16(2)13(15(21)22)18-14(23-16)11(9-19)17-12(20)8-10-6-4-3-5-7-10/h3-7,9,11,13-14,18H,8H2,1-2H3,(H,17,20)(H,21,22)/t11-,13+,14-/m1/s1
InChIKeyOGFZUTGOGYUTKZ-KWCYVHTRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(C(NC(S1)C(C=O)NC(=O)Cc2ccccc2)C(=O)O)C
OpenEye OEToolkits 1.5.0CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)Cc2ccccc2)C(=O)O)C
ACDLabs 10.04O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)Cc2ccccc2
CACTVS 3.341CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)Cc2ccccc2)C=O
CACTVS 3.341CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)Cc2ccccc2)C=O
FormulaC16 H20 N2 O4 S
NameOPEN FORM - PENICILLIN G
ChEMBL
DrugBank
ZINCZINC000006591277
PDB chain2wgi Chain A Residue 700 [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]
PDB2wgi Critical Role of Tryptophan 154 for the Activity and Stability of Class D Beta-Lactamases.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		S67 S115 L155 T206 F208 R250
Binding residue
(residue number reindexed from 1)		S47 S95 L125 T176 F178 R220
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.07,Kd=85uM
Enzymatic activity
Catalytic site (original residue number in PDB) S67 K70 S115 F120 A154 F208
Catalytic site (residue number reindexed from 1) S47 K50 S95 F100 A124 F178
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008658 penicillin binding
GO:0008800 beta-lactamase activity
Biological Process
GO:0017001 antibiotic catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2wgi, PDBe:2wgi, PDBj:2wgi
PDBsum2wgi
PubMed19860471
UniProtP14489|BLO10_PSEAI Beta-lactamase OXA-10 (Gene Name=bla)

[Back to BioLiP]