3HWF

Crystal structure of Siderocalin (NGAL, Lipocalin 2) complexed with Fe-TrenCam2-hopo

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	TC2183

---

site_id	AC2
Number of Residues	10
Details	BINDING SITE FOR RESIDUE SO4 A 180

Chain	Residue
A	TYR138
A	TC2183
A	VAL33
A	TYR52
A	THR54
A	SER68
A	ARG81
A	PHE123
A	LYS134
A	THR136

---

site_id	AC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 A 181

Chain	Residue
A	LYS75
A	HOH191
C	PRO162
C	ASN164
C	HIS165

---

site_id	AC4
Number of Residues	9
Details	BINDING SITE FOR RESIDUE TC2 A 183

Chain	Residue
A	LEU70
A	TRP79
A	TYR100
A	TYR106
A	PHE123
A	LYS125
A	LYS134
A	FE179
A	SO4180

---

site_id	AC5
Number of Residues	1
Details	BINDING SITE FOR RESIDUE CL A 184

Chain	Residue
A	LYS134

---

site_id	AC6
Number of Residues	1
Details	BINDING SITE FOR RESIDUE NA A 185

Chain	Residue
A	ASN129

---

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

Chain	Residue
B	TC2181

---

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

Chain	Residue
B	LYS75
B	HIS165

---

site_id	AC9
Number of Residues	4
Details	BINDING SITE FOR RESIDUE TC2 B 181

Chain	Residue
B	LEU94
B	TYR106
B	LYS134
B	FE179

---

site_id	BC1
Number of Residues	1
Details	BINDING SITE FOR RESIDUE FE C 179

Chain	Residue
C	TC2182

---

site_id	BC2
Number of Residues	10
Details	BINDING SITE FOR RESIDUE SO4 C 180

Chain	Residue
C	VAL33
C	TYR52
C	THR54
C	SER68
C	ARG81
C	PHE123
C	LYS134
C	THR136
C	TYR138
C	TC2182

---

site_id	BC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 C 181

Chain	Residue
C	THR82
C	GLY95
C	ASN96
C	TYR100

---

site_id	BC4
Number of Residues	11
Details	BINDING SITE FOR RESIDUE TC2 C 182

Chain	Residue
C	ALA40
C	ILE41
C	TRP79
C	ARG81
C	TYR100
C	TYR106
C	LYS125
C	LYS134
C	FE179
C	SO4180
C	HOH189

---

site_id	BC5
Number of Residues	2
Details	BINDING SITE FOR RESIDUE GOL C 3731

Chain	Residue
C	ASN114
C	HIS118

---

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

Chain	Residue
C	GLN88
C	PRO89
C	SER105
C	TYR106

---

site_id	BC7
Number of Residues	1
Details	BINDING SITE FOR RESIDUE NA C 185

Chain	Residue
C	SER146

---

site_id	BC8
Number of Residues	2
Details	BINDING SITE FOR RESIDUE GOL C 186

Chain	Residue
A	HIS165
C	LYS75

---

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	LYS125
A	TYR138
B	LYS125
B	TYR138
C	LYS125
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

---