4WKT

n-Alkylboronic Acid Inhibitors Reveal Determinants of Ligand Specificity in the Quorum-Quenching and Siderophore Biosynthetic Enzyme PvdQ

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0016787	molecular_function	hydrolase activity
A	0016811	molecular_function	hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides
A	0017000	biological_process	antibiotic biosynthetic process
C	0016787	molecular_function	hydrolase activity
C	0017000	biological_process	antibiotic biosynthetic process

Functional Information from PDB Data

site_id	AC1
Number of Residues	5
Details	binding site for residue BUB C 801

Chain	Residue
C	SER217
C	HIS239
C	THR285
C	VAL286
C	ASN485

---

site_id	AC2
Number of Residues	5
Details	binding site for residue GOL C 802

Chain	Residue
C	GOL808
C	LEU259
C	ASP260
C	ASN382
C	ALA384

---

site_id	AC3
Number of Residues	6
Details	binding site for residue GOL C 803

Chain	Residue
A	ILE101
C	GLU336
C	HIS337
C	HOH901
C	HOH907
C	HOH1051

---

site_id	AC4
Number of Residues	9
Details	binding site for residue GOL C 804

Chain	Residue
A	GOL205
C	TYR344
C	GLY345
C	LEU364
C	ARG365
C	ASP366
C	LEU369
C	HOH1072
C	HOH1149

---

site_id	AC5
Number of Residues	5
Details	binding site for residue GOL C 805

Chain	Residue
C	ARG365
C	TRP455
C	ALA464
C	GLY465
C	HOH904

---

site_id	AC6
Number of Residues	7
Details	binding site for residue GOL C 806

Chain	Residue
C	THR372
C	ARG373
C	ALA462
C	HOH1067
C	HOH1080
C	HOH1093
C	HOH1324

---

site_id	AC7
Number of Residues	7
Details	binding site for residue GOL C 807

Chain	Residue
C	PHE596
C	ALA597
C	LEU599
C	ASP600
C	GLY601
C	ALA602
C	TRP603

---

site_id	AC8
Number of Residues	4
Details	binding site for residue GOL C 808

Chain	Residue
C	GLY257
C	ARG258
C	ASP260
C	GOL802

---

site_id	AC9
Number of Residues	5
Details	binding site for residue GOL C 809

Chain	Residue
C	ALA470
C	GLN498
C	GLY499
C	PHE500
C	HOH1295

---

site_id	AD1
Number of Residues	3
Details	binding site for residue GOL C 810

Chain	Residue
C	ASN485
C	ASP486
C	GLY511

---

site_id	AD2
Number of Residues	5
Details	binding site for residue GOL C 811

Chain	Residue
C	LEU580
C	ASP581
C	ARG651
C	ASP654
C	ALA666

---

site_id	AD3
Number of Residues	5
Details	binding site for residue GOL C 812

Chain	Residue
C	PRO459
C	ALA461
C	HOH1290
C	HOH1324
C	HOH1375

---

site_id	AD4
Number of Residues	3
Details	binding site for residue GOL C 813

Chain	Residue
C	ARG591
C	ARG684
C	HOH1104

---

site_id	AD5
Number of Residues	5
Details	binding site for residue GOL A 201

Chain	Residue
A	GLU172
A	GLY173
A	HOH462
C	VAL286
C	TRP402

---

site_id	AD6
Number of Residues	7
Details	binding site for residue GOL A 202

Chain	Residue
A	LYS48
A	ASP49
A	LYS89
A	GLU93
A	LEU94
A	ASP95
A	ASP180

---

site_id	AD7
Number of Residues	7
Details	binding site for residue GOL A 203

Chain	Residue
A	TRP116
A	THR159
A	ASP160
A	HOH301
A	HOH316
A	HOH329
C	LYS643

---

site_id	AD8
Number of Residues	8
Details	binding site for residue GOL A 204

Chain	Residue
A	PHE137
A	ALA141
A	ASP142
A	GLY143
A	LYS144
A	THR145
A	THR146
A	HOH416

---

site_id	AD9
Number of Residues	6
Details	binding site for residue GOL A 205

Chain	Residue
A	ARG167
A	HOH446
C	GOL804
A	TRP105
A	LEU106
A	GLN108

---

site_id	AE1
Number of Residues	5
Details	binding site for residue GOL A 206

Chain	Residue
A	GLN177
A	HOH404
A	HOH457
C	GLY442
C	LEU443

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	Active site: {"description":"Nucleophile","evidences":[{"evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

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