3HWE

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

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	2
Details	BINDING SITE FOR RESIDUE FE A 179

Chain	Residue
A	RKS180
A	RKS181

---

site_id	AC2
Number of Residues	14
Details	BINDING SITE FOR RESIDUE RKS A 180

Chain	Residue
A	LYS125
A	TYR132
A	LYS134
A	FE179
A	RKS181
A	HOH189
A	HOH202
A	LEU36
A	ALA40
A	ILE41
A	GLN49
A	ARG72
A	TYR106
A	PHE123

---

site_id	AC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE RKS A 181

Chain	Residue
A	TRP79
A	TYR106
A	LYS125
A	LYS134
A	FE179
A	RKS180

---

site_id	AC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE GOL A 182

Chain	Residue
A	PRO162
A	HIS165
C	LYS75

---

site_id	AC5
Number of Residues	4
Details	BINDING SITE FOR RESIDUE GOL A 183

Chain	Residue
A	ASN114
A	HIS118
B	ASN116
C	ASN116

---

site_id	AC6
Number of Residues	2
Details	BINDING SITE FOR RESIDUE FE B 179

Chain	Residue
B	RKS180
B	RKS181

---

site_id	AC7
Number of Residues	8
Details	BINDING SITE FOR RESIDUE RKS B 180

Chain	Residue
B	ALA40
B	ILE41
B	TYR52
B	TYR106
B	PHE123
B	LYS134
B	FE179
B	RKS181

---

site_id	AC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE RKS B 181

Chain	Residue
B	TRP79
B	TYR106
B	LYS125
B	LYS134
B	FE179
B	RKS180

---

site_id	AC9
Number of Residues	2
Details	BINDING SITE FOR RESIDUE FE C 179

Chain	Residue
C	RKS180
C	RKS181

---

site_id	BC1
Number of Residues	11
Details	BINDING SITE FOR RESIDUE RKS C 180

Chain	Residue
C	ALA40
C	ILE41
C	TYR52
C	LEU70
C	TYR106
C	LYS125
C	TYR132
C	LYS134
C	FE179
C	RKS181
C	HOH219

---

site_id	BC2
Number of Residues	10
Details	BINDING SITE FOR RESIDUE RKS C 181

Chain	Residue
C	TRP79
C	LEU94
C	TYR106
C	LYS125
C	LYS134
C	FE179
C	RKS180
C	SO4184
C	HOH188
C	HOH214

---

site_id	BC3
Number of Residues	10
Details	BINDING SITE FOR RESIDUE SO4 C 184

Chain	Residue
C	VAL33
C	TYR52
C	THR54
C	SER68
C	ARG81
C	PHE123
C	LYS134
C	THR136
C	TYR138
C	RKS181

---

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

---