2VD4

Structure of small-molecule inhibitor of Glmu from Haemophilus influenzae reveals an allosteric binding site

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000287	molecular_function	magnesium ion binding
A	0000902	biological_process	cell morphogenesis
A	0003824	molecular_function	catalytic activity
A	0003977	molecular_function	UDP-N-acetylglucosamine diphosphorylase activity
A	0005737	cellular_component	cytoplasm
A	0005829	cellular_component	cytosol
A	0006048	biological_process	UDP-N-acetylglucosamine biosynthetic process
A	0008360	biological_process	regulation of cell shape
A	0009245	biological_process	lipid A biosynthetic process
A	0009252	biological_process	peptidoglycan biosynthetic process
A	0016020	cellular_component	membrane
A	0016740	molecular_function	transferase activity
A	0016746	molecular_function	acyltransferase activity
A	0016779	molecular_function	nucleotidyltransferase activity
A	0019134	molecular_function	glucosamine-1-phosphate N-acetyltransferase activity
A	0046872	molecular_function	metal ion binding
A	0071555	biological_process	cell wall organization

Functional Information from PDB Data

site_id	AC1
Number of Residues	9
Details	BINDING SITE FOR RESIDUE P21 A 1454

Chain	Residue
A	TYR139
A	ASN169
A	VAL223
A	GLU224
A	GLY225
A	GLN231
A	LEU235
A	SO41458
A	HOH2280

---

site_id	AC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 1455

Chain	Residue
A	LYS360
A	ASN362
A	HIS363
A	HOH2225
A	HOH2281
A	HOH2282

---

site_id	AC3
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 A 1456

Chain	Residue
A	LYS15
A	HIS57
A	GLY58

---

site_id	AC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 A 1457

Chain	Residue
A	ASN377
A	ARG451
A	HOH2221
A	HOH2284

---

site_id	AC5
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 A 1458

Chain	Residue
A	ASN227
A	GLN231
A	P211454

---

site_id	AC6
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 A 1459

Chain	Residue
A	HIS57
A	GLU78
A	GLN79
A	HOH2285

---

site_id	AC7
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 A 1465

Chain	Residue
A	ARG331
A	ARG333
A	PRO334
A	HOH2290
A	HOH2291

---

site_id	AC8
Number of Residues	10
Details	BINDING SITE FOR RESIDUE PG4 A 1460

Chain	Residue
A	GLU49
A	ASN50
A	GLN70
A	VAL71
A	ASN72
A	PHE92
A	TYR387
A	HOH2023
A	HOH2024
A	HOH2286

---

site_id	AC9
Number of Residues	8
Details	BINDING SITE FOR RESIDUE PG4 A 1461

Chain	Residue
A	ASN72
A	ASN386
A	ASP388
A	PHE402
A	ALA423
A	HOH2252
A	HOH2287
A	HOH2288

---

site_id	BC1
Number of Residues	9
Details	BINDING SITE FOR RESIDUE PGE A 1462

Chain	Residue
A	VAL153
A	ASP157
A	ASN159
A	GLN162
A	ASN189
A	ASN191
A	ALA192
A	GLY194
A	HOH2289

---

site_id	BC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG A 1463

Chain	Residue
A	ASP406
A	ASP406
A	ASP406
A	HOH2244
A	HOH2244
A	HOH2244

---

site_id	BC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MG A 1464

Chain	Residue
A	ASP406
A	ASP406
A	ASP406
A	HOH2228
A	HOH2228
A	HOH2228

---

Functional Information from PROSITE/UniProt

site_id	PS00101
Number of Residues	29
Details	HEXAPEP_TRANSFERASES Hexapeptide-repeat containing-transferases signature. VGsdTqLvapVkVAngAtIGagTtItrdV

Chain	Residue	Details
A	VAL403-VAL431

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	20
Details	Region: {"description":"Linker","evidences":[{"source":"HAMAP-Rule","id":"MF_01631","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	1
Details	Active site: {"description":"Proton acceptor","evidences":[{"source":"HAMAP-Rule","id":"MF_01631","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	5
Details	Binding site: {"evidences":[{"source":"HAMAP-Rule","id":"MF_01631","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"18029420","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"22721802","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"25262942","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	11
Details	Binding site: {"evidences":[{"source":"HAMAP-Rule","id":"MF_01631","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"HAMAP-Rule","id":"MF_01631","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"25262942","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI6
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"HAMAP-Rule","id":"MF_01631","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"18029420","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"25262942","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI7
Number of Residues	3
Details	Binding site: {"evidences":[{"source":"HAMAP-Rule","id":"MF_01631","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"18029420","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI8
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"UniProtKB","id":"P0ACC7","evidenceCode":"ECO:0000250"},{"source":"HAMAP-Rule","id":"MF_01631","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

Catalytic Information from CSA

site_id	CSA1
Number of Residues	1
Details	Annotated By Reference To The Literature 1lxa

Chain	Residue	Details
A	ASN386

---

site_id	CSA2
Number of Residues	1
Details	Annotated By Reference To The Literature 1lxa

Chain	Residue	Details
A	ARG18

---