3CMP

Crystal structure of Siderocalin (NGAL, Lipocalin 2) K125A mutant complexed with Ferric Enterobactin

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0036094	molecular_function	small molecule binding
B	0036094	molecular_function	small molecule binding
C	0036094	molecular_function	small molecule binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	1
Details	BINDING SITE FOR RESIDUE FE A 179

Chain	Residue
A	EB4183

---

site_id	AC2
Number of Residues	3
Details	BINDING SITE FOR RESIDUE NA A 180

Chain	Residue
A	TYR52
A	LYS134
A	EB4183

---

site_id	AC3
Number of Residues	10
Details	BINDING SITE FOR RESIDUE SO4 A 181

Chain	Residue
A	PHE123
A	LYS134
A	THR136
A	TYR138
A	EB4183
A	VAL33
A	TYR52
A	THR54
A	SER68
A	ARG81

---

site_id	AC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 A 182

Chain	Residue
A	ASN164
A	HIS165
A	HOH189
A	HOH201
C	LYS75

---

site_id	AC5
Number of Residues	3
Details	BINDING SITE FOR RESIDUE FE B 179

Chain	Residue
B	LYS134
B	DBH303
B	DBH304

---

site_id	AC6
Number of Residues	1
Details	BINDING SITE FOR RESIDUE NA B 180

Chain	Residue
B	THR54

---

site_id	AC7
Number of Residues	1
Details	BINDING SITE FOR RESIDUE FE C 179

Chain	Residue
C	EB4186

---

site_id	AC8
Number of Residues	2
Details	BINDING SITE FOR RESIDUE NA C 180

Chain	Residue
C	THR54
C	TYR138

---

site_id	AC9
Number of Residues	2
Details	BINDING SITE FOR RESIDUE NA C 181

Chain	Residue
C	TYR52
C	LYS134

---

site_id	AD1
Number of Residues	13
Details	BINDING SITE FOR RESIDUE EB4 A 183

Chain	Residue
A	ALA40
A	TRP79
A	LEU103
A	TYR106
A	PHE123
A	SER127
A	TYR132
A	LYS134
A	FE179
A	NA180
A	SO4181
A	HOH185
A	HOH193

---

site_id	AD2
Number of Residues	12
Details	BINDING SITE FOR RESIDUE EB4 C 186

Chain	Residue
C	ALA40
C	ARG72
C	TRP79
C	LEU103
C	TYR106
C	PHE123
C	SER127
C	TYR132
C	LYS134
C	FE179
C	GOL188
C	HOH189

---

site_id	BC1
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 C 185

Chain	Residue
A	LYS75
C	ASN164
C	HIS165

---

site_id	BC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE DBH B 303

Chain	Residue
B	ALA40
B	TYR106
B	PHE123
B	LYS134
B	FE179
B	DBH304

---

site_id	BC4
Number of Residues	2
Details	BINDING SITE FOR RESIDUE DBH B 304

Chain	Residue
B	FE179
B	DBH303

---

site_id	BC6
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL A 184

Chain	Residue
A	ASN114
A	HIS118
B	ASN116
C	ASN116

---

site_id	BC7
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL C 187

Chain	Residue
C	GLY86
C	SER87
C	ILE97
C	SER105
C	TYR106

---

site_id	BC8
Number of Residues	2
Details	BINDING SITE FOR RESIDUE GOL C 188

Chain	Residue
C	EB4186
C	HOH231

---

Functional Information from PROSITE/UniProt

site_id	PS00213
Number of Residues	14
Details	LIPOCALIN Lipocalin signature. NFQdnQFQGKWYVV

Chain	Residue	Details
A	ASN21-VAL34

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	3
Details	BINDING: BINDING => ECO:0007744|PDB:1X89, ECO:0007744|PDB:1X8U

Chain	Residue	Details
A	TYR52
B	TYR52
C	TYR52

---

site_id	SWS_FT_FI2
Number of Residues	6
Details	BINDING: BINDING => ECO:0007744|PDB:3CMP

Chain	Residue	Details
A	TYR106
A	LYS134
B	TYR106
B	LYS134
C	TYR106
C	LYS134

---

site_id	SWS_FT_FI3
Number of Residues	6
Details	BINDING: BINDING => ECO:0000269|PubMed:15642259, ECO:0007744|PDB:1X89, ECO:0007744|PDB:1X8U

Chain	Residue	Details
A	ALA125
A	TYR138
B	ALA125
B	TYR138
C	ALA125
C	TYR138

---

site_id	SWS_FT_FI4
Number of Residues	3
Details	MOD_RES: Pyrrolidone carboxylic acid => ECO:0000269|PubMed:7683678

Chain	Residue	Details
A	GLN1
B	GLN1
C	GLN1

---

site_id	SWS_FT_FI5
Number of Residues	3
Details	CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:10684642, ECO:0000269|PubMed:15084671, ECO:0000269|PubMed:16335952, ECO:0000269|PubMed:16740002, ECO:0000269|PubMed:19159218, ECO:0000269|PubMed:7683678, ECO:0007744|PDB:1DFV, ECO:0007744|PDB:1QQS

Chain	Residue	Details
A	ASN65
B	ASN65
C	ASN65

---