Structure of PDB 4kzb Chain A

Receptor sequence

>4kzbA (length=358) Species: 83333 (Escherichia coli K-12)

APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQP
VTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNG
ITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANS
SIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGY
REGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQ
LAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITP
PTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAA
WQILNALQ

3D structure

• PDB: 4kzb Increasing chemical space coverage by combining empirical and computational fragment screens.
• Chain: A
• Resolution: 1.37 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): S64 K67 Y112 A114 V121 Y150 G156 E272 K315 A318
• Catalytic site (residue number reindexed from 1): S61 K64 Y109 A111 V118 Y147 G153 E269 K312 A315
• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	NZ2	A	S64 N152 Y221 G317 A318 T319 N343	S61 N149 Y218 G314 A315 T316 N340	MOAD: Ki=1.3mM PDBbind-CN: -logKd/Ki=2.89,Ki=1.3mM
BS02	NZ2	A	K239 P240 L241 A307 P330	K236 P237 L238 A304 P327	MOAD: Ki=1.3mM PDBbind-CN: -logKd/Ki=2.89,Ki=1.3mM
BS03	NZ3	A	L238 P240 L241 A307 R309 P330	L235 P237 L238 A304 R306 P327	MOAD: Ki=1.3mM
BS04	NZ2	A	Q120 V211 S212 Y221 T319 G320	Q117 V208 S209 Y218 T316 G317	MOAD: Ki=1.3mM PDBbind-CN: -logKd/Ki=2.89,Ki=1.3mM

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

External links

• PDB: RCSB:4kzb, PDBe:4kzb, PDBj:4kzb
• PDBsum: 4kzb
• PubMed: 24807704
• UniProt: P00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)