4DF6

Crystal Structure of the inhibitor NXL104 Covalent Adduct with TB B-lactamase

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0005576	cellular_component	extracellular region
A	0005886	cellular_component	plasma membrane
A	0008800	molecular_function	beta-lactamase activity
A	0016787	molecular_function	hydrolase activity
A	0017001	biological_process	antibiotic catabolic process
A	0030655	biological_process	beta-lactam antibiotic catabolic process
A	0042597	cellular_component	periplasmic space
A	0046677	biological_process	response to antibiotic

Functional Information from PDB Data

site_id	AC1
Number of Residues	9
Details	BINDING SITE FOR RESIDUE PO4 A 701

Chain	Residue
A	ARG65
A	ARG173
A	GLU179
A	ASP241
A	TYR272
A	NXL703
A	HOH807
A	HOH811
A	HOH1030

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site_id	AC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE PO4 A 702

Chain	Residue
A	ARG61
A	GLU64
A	PRO169
A	GLU170
A	HOH993
A	HOH995

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site_id	AC3
Number of Residues	16
Details	BINDING SITE FOR RESIDUE NXL A 703

Chain	Residue
A	CYS69
A	SER70
A	ILE103
A	SER128
A	GLU168
A	ASN172
A	THR218
A	THR237
A	GLY238
A	THR239
A	PO4701
A	HOH1012
A	HOH1028
A	HOH1031
A	HOH1035
A	HOH1037

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Functional Information from PROSITE/UniProt

site_id	PS00146
Number of Residues	16
Details	BETA_LACTAMASE_A Beta-lactamase class-A active site. FaFCSTfKaplVAAVL

Chain	Residue	Details
A	PHE66-LEU81

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	ACT_SITE: Acyl-ester intermediate => ECO:0000269|PubMed:19251630, ECO:0000269|PubMed:20353175, ECO:0000269|PubMed:20961112

Chain	Residue	Details
A	SER70

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site_id	SWS_FT_FI2
Number of Residues	1
Details	ACT_SITE: Proton acceptor => ECO:0000303|PubMed:20353175, ECO:0000303|PubMed:20961112

Chain	Residue	Details
A	GLU168

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site_id	SWS_FT_FI3
Number of Residues	2
Details	BINDING: BINDING => ECO:0000269|PubMed:19251630, ECO:0000269|PubMed:20353175, ECO:0000269|PubMed:20961112

Chain	Residue	Details
A	SER128
A	THR237

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site_id	SWS_FT_FI4
Number of Residues	1
Details	SITE: Increases nucleophilicity of active site Ser => ECO:0000303|PubMed:20353175, ECO:0000303|PubMed:20961112

Chain	Residue	Details
A	LYS73

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site_id	SWS_FT_FI5
Number of Residues	1
Details	SITE: Functions as a gatekeeper residue that regulates substrate accessibility to the enzyme active site => ECO:0000303|PubMed:24023821

Chain	Residue	Details
A	ILE103

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