5DPX

1,2,4-Triazole-3-thione compounds as inhibitors of L1, di-zinc metallo-beta-lactamases.

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0008270	molecular_function	zinc ion binding
A	0008800	molecular_function	beta-lactamase activity
A	0016787	molecular_function	hydrolase activity
A	0017001	biological_process	antibiotic catabolic process
A	0042597	cellular_component	periplasmic space
A	0046677	biological_process	response to antibiotic
A	0046872	molecular_function	metal ion binding
B	0008270	molecular_function	zinc ion binding
B	0008800	molecular_function	beta-lactamase activity
B	0016787	molecular_function	hydrolase activity
B	0017001	biological_process	antibiotic catabolic process
B	0042597	cellular_component	periplasmic space
B	0046677	biological_process	response to antibiotic
B	0046872	molecular_function	metal ion binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	4
Details	binding site for residue ZN A 401

Chain	Residue
A	HIS105
A	HIS107
A	HIS181
A	L3B403

---

site_id	AC2
Number of Residues	4
Details	binding site for residue ZN A 402

Chain	Residue
A	ASP109
A	HIS110
A	HIS246
A	L3B403

---

site_id	AC3
Number of Residues	15
Details	binding site for residue L3B A 403

Chain	Residue
A	HIS107
A	ASP109
A	HIS110
A	ASP142
A	PHE145
A	ILE149
A	HIS181
A	SER206
A	TYR212
A	HIS246
A	ZN401
A	ZN402
A	HOH542
A	HOH582
A	TYR32

---

site_id	AC4
Number of Residues	9
Details	binding site for residue SO4 A 404

Chain	Residue
A	ALA258
A	ARG259
A	ALA260
A	GLY261
A	ALA262
A	HOH559
A	HOH563
B	ARG235
B	LYS268

---

site_id	AC5
Number of Residues	4
Details	binding site for residue SO4 A 405

Chain	Residue
A	ARG158
A	ILE166
A	THR167
A	HOH575

---

site_id	AC6
Number of Residues	4
Details	binding site for residue SO4 A 406

Chain	Residue
A	TRP52
A	ARG91
A	HOH515
A	HOH553

---

site_id	AC7
Number of Residues	4
Details	binding site for residue ZN B 401

Chain	Residue
B	HIS105
B	HIS107
B	HIS181
B	L3B403

---

site_id	AC8
Number of Residues	4
Details	binding site for residue ZN B 402

Chain	Residue
B	ASP109
B	HIS110
B	HIS246
B	L3B403

---

site_id	AC9
Number of Residues	14
Details	binding site for residue L3B B 403

Chain	Residue
B	TYR32
B	HIS105
B	HIS107
B	ASP109
B	HIS110
B	PHE145
B	ILE149
B	HIS181
B	SER206
B	TYR212
B	HIS246
B	ZN401
B	ZN402
B	HOH505

---

site_id	AD1
Number of Residues	6
Details	binding site for residue SO4 B 404

Chain	Residue
B	ARG158
B	ILE166
B	THR167
B	HOH538
B	HOH612
B	HOH644

---

Functional Information from PROSITE/UniProt

site_id	PS00743
Number of Residues	21
Details	BETA_LACTAMASE_B_1 Beta-lactamases class B signature 1. LlSHaHADhaGPvaelkrrtG

Chain	Residue	Details
A	LEU102-GLY122

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	10
Details	Binding site: {"evidences":[{"source":"PubMed","id":"17999929","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9811546","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"UniProtKB","id":"P25910","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"PubMed","id":"9811546","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	7
Details	M-CSA 258

Chain	Residue	Details
A	HIS105	metal ligand
A	HIS107	metal ligand
A	ASP109	metal ligand
A	HIS110	metal ligand
A	HIS181	metal ligand
A	TYR212	electrostatic stabiliser, hydrogen bond donor
A	HIS246	metal ligand

---

site_id	MCSA2
Number of Residues	7
Details	M-CSA 258

Chain	Residue	Details
B	HIS105	metal ligand
B	HIS107	metal ligand
B	ASP109	metal ligand
B	HIS110	metal ligand
B	HIS181	metal ligand
B	TYR212	electrostatic stabiliser, hydrogen bond donor
B	HIS246	metal ligand

---