3KNR

Bacillus cereus metallo-beta-lactamase Cys221Asp mutant, 1 mM Zn(II)

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
C	0008270	molecular_function	zinc ion binding
C	0008800	molecular_function	beta-lactamase activity
C	0016787	molecular_function	hydrolase activity
C	0017001	biological_process	antibiotic catabolic process
C	0042597	cellular_component	periplasmic space
C	0046677	biological_process	response to antibiotic
C	0046872	molecular_function	metal ion binding
D	0008270	molecular_function	zinc ion binding
D	0008800	molecular_function	beta-lactamase activity
D	0016787	molecular_function	hydrolase activity
D	0017001	biological_process	antibiotic catabolic process
D	0042597	cellular_component	periplasmic space
D	0046677	biological_process	response to antibiotic
D	0046872	molecular_function	metal ion binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ZN A 228

Chain	Residue
A	HIS86
A	HIS88
A	HIS149
A	HOH267
A	HOH772

---

site_id	AC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ZN A 229

Chain	Residue
A	HOH771
A	ASP90
A	ASP168
A	HIS210
A	HOH267

---

site_id	AC3
Number of Residues	8
Details	BINDING SITE FOR RESIDUE SO4 A 231

Chain	Residue
A	THR131
A	ASN132
A	HOH236
A	HOH286
A	HOH345
A	HOH348
C	HOH310
C	HOH638

---

site_id	AC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ACY A 232

Chain	Residue
A	ASP60
A	ASP61
A	LYS62
A	HOH789
A	HOH947

---

site_id	AC5
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL A 233

Chain	Residue
A	LYS198
C	ASN162
C	ASN202
C	HOH483

---

site_id	AC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL A 234

Chain	Residue
A	ASN162
A	HOH320
A	HOH706
A	HOH811
A	HOH927
C	HOH913

---

site_id	AC7
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL D 235

Chain	Residue
A	PRO40
A	HIS210
A	GLY211
D	SER17
D	LEU31

---

site_id	AC8
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ZN B 228

Chain	Residue
B	HIS86
B	HIS88
B	HIS149
B	HOH282
B	HOH767

---

site_id	AC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ZN C 228

Chain	Residue
C	HIS86
C	HIS88
C	HIS149
C	HOH522
C	HOH776

---

site_id	BC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ZN C 229

Chain	Residue
C	ASP90
C	ASP168
C	HIS210
C	HOH522
C	HOH546

---

site_id	BC2
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 C 230

Chain	Residue
A	HOH297
A	HOH570
C	THR131
C	ASN132
C	HOH308
C	HOH624
C	HOH969

---

site_id	BC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 C 231

Chain	Residue
C	ASP60
C	ASP61
C	LYS62
C	HOH885
C	HOH1046
C	HOH1078

---

site_id	BC4
Number of Residues	9
Details	BINDING SITE FOR RESIDUE GOL C 233

Chain	Residue
B	HOH304
C	SER19
C	GLN20
C	LEU21
C	VAL213
C	HOH270
C	HOH305
C	HOH871
C	HOH1143

---

site_id	BC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ZN D 228

Chain	Residue
D	HIS86
D	HIS88
D	HIS149
D	HOH265
D	HOH652

---

site_id	BC6
Number of Residues	3
Details	BINDING SITE FOR RESIDUE GOL D 229

Chain	Residue
D	ASN118
D	GLY119
D	HOH303

---

Functional Information from PROSITE/UniProt

site_id	PS00743
Number of Residues	20
Details	BETA_LACTAMASE_B_1 Beta-lactamases class B signature 1. IiTHaHADriGGiktlker.G

Chain	Residue	Details
A	ILE83-GLY102

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	12
Details	BINDING: BINDING => ECO:0000269|PubMed:20677753, ECO:0000269|PubMed:24059435, ECO:0000269|PubMed:26482303, ECO:0000269|PubMed:7588620, ECO:0000269|PubMed:9761898

Chain	Residue	Details
A	HIS86
D	HIS86
D	HIS88
D	HIS149
A	HIS88
A	HIS149
B	HIS86
B	HIS88
B	HIS149
C	HIS86
C	HIS88
C	HIS149

---

site_id	SWS_FT_FI2
Number of Residues	12
Details	BINDING: BINDING => ECO:0000269|PubMed:20677753, ECO:0000269|PubMed:24059435, ECO:0000269|PubMed:26482303

Chain	Residue	Details
A	ASP90
D	ASP90
D	ASP168
D	HIS210
A	ASP168
A	HIS210
B	ASP90
B	ASP168
B	HIS210
C	ASP90
C	ASP168
C	HIS210

---

site_id	SWS_FT_FI3
Number of Residues	4
Details	BINDING: BINDING => ECO:0000269|PubMed:26482303

Chain	Residue	Details
A	LYS171
B	LYS171
C	LYS171
D	LYS171

---

site_id	SWS_FT_FI4
Number of Residues	4
Details	BINDING: BINDING => ECO:0000269|PubMed:26482303, ECO:0000269|PubMed:9761898

Chain	Residue	Details
A	ASN180
B	ASN180
C	ASN180
D	ASN180

---

Catalytic Information from CSA

site_id	MCSA1
Number of Residues	5
Details	M-CSA 16

Chain	Residue	Details
A	HIS86	metal ligand
A	HIS88	metal ligand
A	ASP90	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
A	HIS149	metal ligand
A	ASN180	electrostatic stabiliser, hydrogen bond donor

---

site_id	MCSA2
Number of Residues	5
Details	M-CSA 16

Chain	Residue	Details
B	HIS86	metal ligand
B	HIS88	metal ligand
B	ASP90	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
B	HIS149	metal ligand
B	ASN180	electrostatic stabiliser, hydrogen bond donor

---

site_id	MCSA3
Number of Residues	5
Details	M-CSA 16

Chain	Residue	Details
C	HIS86	metal ligand
C	HIS88	metal ligand
C	ASP90	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
C	HIS149	metal ligand
C	ASN180	electrostatic stabiliser, hydrogen bond donor

---

site_id	MCSA4
Number of Residues	5
Details	M-CSA 16

Chain	Residue	Details
D	HIS86	metal ligand
D	HIS88	metal ligand
D	ASP90	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
D	HIS149	metal ligand
D	ASN180	electrostatic stabiliser, hydrogen bond donor

---