Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

6J8Q

Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor WL-001

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0005829	cellular_component	cytosol
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	0046677	biological_process	response to antibiotic
B	0005829	cellular_component	cytosol
B	0008800	molecular_function	beta-lactamase activity
B	0016787	molecular_function	hydrolase activity
B	0017001	biological_process	antibiotic catabolic process
B	0030655	biological_process	beta-lactam antibiotic catabolic process
B	0046677	biological_process	response to antibiotic
C	0005829	cellular_component	cytosol
C	0008800	molecular_function	beta-lactamase activity
C	0016787	molecular_function	hydrolase activity
C	0017001	biological_process	antibiotic catabolic process
C	0030655	biological_process	beta-lactam antibiotic catabolic process
C	0046677	biological_process	response to antibiotic
D	0005829	cellular_component	cytosol
D	0008800	molecular_function	beta-lactamase activity
D	0016787	molecular_function	hydrolase activity
D	0017001	biological_process	antibiotic catabolic process
D	0030655	biological_process	beta-lactam antibiotic catabolic process
D	0046677	biological_process	response to antibiotic

Functional Information from PDB Data

site_id	AC1
Number of Residues	9
Details	binding site for residue BHU A 301

Chain	Residue
A	CYS69
A	SER70
A	ASN132
A	GLU166
A	ASN170
A	THR237
A	CYS238
A	ACY309
A	HOH482

site_id	AC2
Number of Residues	3
Details	binding site for residue PEG A 302

Chain	Residue
A	TYR97
A	PEG303
A	HOH404

site_id	AC3
Number of Residues	4
Details	binding site for residue PEG A 303

Chain	Residue
A	ARG96
A	PEG302
A	HOH415
A	HOH514

site_id	AC4
Number of Residues	2
Details	binding site for residue PEG A 304

Chain	Residue
A	ALA101
A	HOH415

site_id	AC5
Number of Residues	3
Details	binding site for residue PEG A 305

Chain	Residue
A	ILE108
A	LYS111
A	TYR129

site_id	AC6
Number of Residues	3
Details	binding site for residue PEG A 306

Chain	Residue
A	LYS212
A	ALA230
A	TRP251

site_id	AC7
Number of Residues	1
Details	binding site for residue PEG A 307

Chain	Residue
B	HOH424

site_id	AC8
Number of Residues	1
Details	binding site for residue PEG A 308

Chain	Residue
A	HOH600

site_id	AC9
Number of Residues	8
Details	binding site for residue ACY A 309

Chain	Residue
A	SER70
A	SER130
A	LYS234
A	THR235
A	GLY236
A	THR237
A	BHU301
A	HOH485

site_id	AD1
Number of Residues	4
Details	binding site for residue ACY A 310

Chain	Residue
A	SER275
A	GLU276
A	ALA277
A	HOH492

site_id	AD2
Number of Residues	8
Details	binding site for residue BHU B 301

Chain	Residue
B	CYS69
B	SER70
B	TRP105
B	ASN132
B	GLU166
B	ASN170
B	THR237
B	ACY306

site_id	AD3
Number of Residues	6
Details	binding site for residue PEG B 302

Chain	Residue
B	ILE108
B	LYS111
B	LEU287
B	PEG303
B	HOH401
B	HOH459

site_id	AD4
Number of Residues	9
Details	binding site for residue PEG B 303

Chain	Residue
B	THR215
B	ASN218
B	ALA224
B	VAL225
B	PRO226
B	PEG302
B	HOH401
B	HOH402
B	HOH404

site_id	AD5
Number of Residues	5
Details	binding site for residue PEG B 304

Chain	Residue
B	GLN85
B	GLN86
B	ALA88
D	GLN85
D	PEG306

site_id	AD6
Number of Residues	5
Details	binding site for residue PEG B 305

Chain	Residue
B	GLN85
B	HOH428
D	SER84
D	GLN85
D	ALA88

site_id	AD7
Number of Residues	7
Details	binding site for residue ACY B 306

Chain	Residue
B	SER70
B	SER130
B	LYS234
B	THR235
B	GLY236
B	THR237
B	BHU301

site_id	AD8
Number of Residues	5
Details	binding site for residue ACY B 307

Chain	Residue
B	SER275
B	GLU276
B	ALA277
B	HOH458
B	HOH465

site_id	AD9
Number of Residues	9
Details	binding site for residue BHU C 301

Chain	Residue
C	CYS69
C	SER70
C	ASN132
C	GLU166
C	ASN170
C	THR237
C	CYS238
C	ACY305
C	HOH463

site_id	AE1
Number of Residues	4
Details	binding site for residue PEG C 302

Chain	Residue
C	ASN100
C	PEG303
C	HOH510
D	GLY54

site_id	AE2
Number of Residues	3
Details	binding site for residue PEG C 303

Chain	Residue
C	ASN100
C	PEG302
C	HOH491

site_id	AE3
Number of Residues	4
Details	binding site for residue SO4 C 304

Chain	Residue
C	SER275
C	GLU276
C	ALA277
C	HOH426

site_id	AE4
Number of Residues	7
Details	binding site for residue ACY C 305

Chain	Residue
C	SER70
C	SER130
C	LYS234
C	THR235
C	GLY236
C	THR237
C	BHU301

site_id	AE5
Number of Residues	8
Details	binding site for residue BHU D 301

Chain	Residue
D	CYS69
D	SER70
D	ASN132
D	GLU166
D	ASN170
D	THR237
D	ACY305
D	HOH481

site_id	AE6
Number of Residues	2
Details	binding site for residue PEG D 302

Chain	Residue
D	LYS212
D	ALA230

site_id	AE7
Number of Residues	5
Details	binding site for residue PEG D 303

Chain	Residue
D	LEU167
D	ASN170
D	CYS238
D	VAL240
D	HOH545

site_id	AE8
Number of Residues	3
Details	binding site for residue SO4 D 304

Chain	Residue
D	SER275
D	GLU276
D	ALA277

site_id	AE9
Number of Residues	7
Details	binding site for residue ACY D 305

Chain	Residue
D	SER70
D	SER130
D	LYS234
D	THR235
D	GLY236
D	THR237
D	BHU301

site_id	AF1
Number of Residues	3
Details	binding site for residue PEG D 306

Chain	Residue
B	PEG304
D	GLN85
D	HOH427

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI2
Number of Residues	4
Details	Active site: {"description":"Nucleophile; acyl-ester intermediate","evidences":[{"source":"PubMed","id":"33257320","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"6Z23","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6Z24","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI3
Number of Residues	8
Details	Active site: {"description":"Proton acceptor","evidences":[{"source":"UniProtKB","id":"P62593","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

site_id	SWS_FT_FI4
Number of Residues	4
Details	Active site: {"description":"Proton donor","evidences":[{"source":"UniProtKB","id":"P62593","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

site_id	SWS_FT_FI5
Number of Residues	8
Details	Binding site: {"evidences":[{"source":"PubMed","id":"28388065","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"33257320","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"5UJ3","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6Z23","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6Z24","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI6
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PubMed","id":"28388065","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"5UJ3","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI7
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PubMed","id":"33257320","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"6Z24","evidenceCode":"ECO:0000312"}]}

Chain

Residue

Details

site_id	SWS_FT_FI8
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PubMed","id":"28388065","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"33257320","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"5UJ3","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6Z23","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI9
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PubMed","id":"33257320","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"6Z23","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6Z24","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI10
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PubMed","id":"28388065","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"5UJ3","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6Z24","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

		Sequence (fasta)
		PDBx/mmCIF
		PDBML format (no-atom)
		PDB format (full)
		Validation report (PDF)
		EDMap 2fo-fc (MTZ)