3HWG

Crystal structure of Siderocalin (NGAL, Lipocalin 2) complexed with Fe-TrenCam-hopo2

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	QED180

---

site_id	AC2
Number of Residues	15
Details	BINDING SITE FOR RESIDUE QED A 180

Chain	Residue
A	LYS125
A	LYS134
A	FE179
A	SO4191
A	SO4192
A	HOH201
A	HOH202
A	ILE41
A	TYR52
A	SER68
A	TRP79
A	ARG81
A	TYR100
A	LEU103
A	TYR106

---

site_id	AC3
Number of Residues	3
Details	BINDING SITE FOR RESIDUE GOL A 181

Chain	Residue
A	ASN164
A	HIS165
C	LYS75

---

site_id	AC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL A 182

Chain	Residue
A	LEU13
A	SER14
A	HOH305
B	GLN88

---

site_id	AC5
Number of Residues	3
Details	BINDING SITE FOR RESIDUE GOL A 183

Chain	Residue
A	ASN114
A	HIS118
A	HOH323

---

site_id	AC6
Number of Residues	1
Details	BINDING SITE FOR RESIDUE GOL A 184

Chain	Residue
A	SER146

---

site_id	AC7
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL A 185

Chain	Residue
A	LYS30
A	TYR32
A	ASP177
C	GLN20
C	ASN21
C	GLN88

---

site_id	AC8
Number of Residues	3
Details	BINDING SITE FOR RESIDUE NA A 188

Chain	Residue
A	THR82
A	GLY95
A	TYR100

---

site_id	AC9
Number of Residues	4
Details	BINDING SITE FOR RESIDUE NA A 189

Chain	Residue
A	THR93
A	TYR106
A	HOH240
B	PRO85

---

site_id	BC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 190

Chain	Residue
A	TYR78
A	CYS175
A	GLY178
C	VAL126
C	ASN129
C	GLU131

---

site_id	BC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 191

Chain	Residue
A	LEU36
A	ILE41
A	TYR52
A	LYS134
A	QED180
A	HOH312

---

site_id	BC3
Number of Residues	9
Details	BINDING SITE FOR RESIDUE SO4 A 192

Chain	Residue
A	TYR52
A	THR54
A	SER68
A	ARG81
A	PHE123
A	LYS134
A	THR136
A	TYR138
A	QED180

---

site_id	BC4
Number of Residues	2
Details	BINDING SITE FOR RESIDUE FE B 179

Chain	Residue
B	LYS134
B	QED180

---

site_id	BC5
Number of Residues	7
Details	BINDING SITE FOR RESIDUE QED B 180

Chain	Residue
B	ALA40
B	TYR106
B	LYS125
B	LYS134
B	FE179
B	SO4182
B	HOH250

---

site_id	BC6
Number of Residues	3
Details	BINDING SITE FOR RESIDUE GOL B 181

Chain	Residue
B	PRO12
B	LEU13
B	SER14

---

site_id	BC7
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 B 182

Chain	Residue
B	TYR52
B	THR54
B	PHE123
B	LYS134
B	THR136
B	TYR138
B	QED180

---

site_id	BC8
Number of Residues	1
Details	BINDING SITE FOR RESIDUE FE C 179

Chain	Residue
C	QED180

---

site_id	BC9
Number of Residues	16
Details	BINDING SITE FOR RESIDUE QED C 180

Chain	Residue
C	ALA40
C	SER68
C	LEU70
C	TRP79
C	ARG81
C	TYR100
C	LEU103
C	TYR106
C	LYS125
C	LYS134
C	FE179
C	SO4192
C	SO4193
C	HOH195
C	HOH198
C	HOH301

---

site_id	CC1
Number of Residues	3
Details	BINDING SITE FOR RESIDUE CL C 181

Chain	Residue
C	GLU163
C	ARG43
C	LYS157

---

site_id	CC2
Number of Residues	7
Details	BINDING SITE FOR RESIDUE GOL C 182

Chain	Residue
A	GLY178
C	SER87
C	GLN88
C	PRO89
C	SER105
C	LEU107
C	LYS124

---

site_id	CC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL C 183

Chain	Residue
C	THR93
C	LEU94
C	ILE97
C	SER105
C	TYR106
C	HOH242

---

site_id	CC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE GOL C 184

Chain	Residue
C	LEU42
C	ARG43
C	GLU44
C	PRO48
C	GLN49
C	VAL167

---

site_id	CC5
Number of Residues	3
Details	BINDING SITE FOR RESIDUE GOL C 185

Chain	Residue
C	LYS59
C	GLU60
C	HOH254

---

site_id	CC6
Number of Residues	2
Details	BINDING SITE FOR RESIDUE GOL C 186

Chain	Residue
C	ASN114
C	HIS118

---

site_id	CC7
Number of Residues	2
Details	BINDING SITE FOR RESIDUE GOL C 187

Chain	Residue
C	ASN25
C	GLN28

---

site_id	CC8
Number of Residues	1
Details	BINDING SITE FOR RESIDUE NA C 188

Chain	Residue
C	LEU18

---

site_id	CC9
Number of Residues	2
Details	BINDING SITE FOR RESIDUE NA C 191

Chain	Residue
C	GLU91
C	GLU91

---

site_id	DC1
Number of Residues	9
Details	BINDING SITE FOR RESIDUE SO4 C 192

Chain	Residue
C	TYR52
C	THR54
C	SER68
C	ARG81
C	PHE123
C	LYS134
C	THR136
C	TYR138
C	QED180

---

site_id	DC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 C 193

Chain	Residue
C	LEU36
C	ILE41
C	TYR52
C	LYS134
C	QED180

---

site_id	DC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 C 194

Chain	Residue
A	LYS75
C	ASN164
C	HIS165
C	HOH256

---

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	6
Details	Binding site: {"evidences":[{"source":"PDB","id":"1X89","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1X8U","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	6
Details	Binding site: {"evidences":[{"source":"PDB","id":"3CMP","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	6
Details	Binding site: {"evidences":[{"source":"PubMed","id":"15642259","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1X89","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1X8U","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	3
Details	Glycosylation: {"description":"N-linked (GlcNAc...) asparagine","evidences":[{"source":"PubMed","id":"10684642","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"15084671","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"16335952","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"16740002","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19159218","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"7683678","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1DFV","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1QQS","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---