4WG2

P411BM3-CIS T438S I263F regioselective C-H amination catalyst

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004497	molecular_function	monooxygenase activity
A	0005506	molecular_function	iron ion binding
A	0016705	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
A	0020037	molecular_function	heme binding
B	0004497	molecular_function	monooxygenase activity
B	0005506	molecular_function	iron ion binding
B	0016705	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
B	0020037	molecular_function	heme binding
C	0004497	molecular_function	monooxygenase activity
C	0005506	molecular_function	iron ion binding
C	0016705	molecular_function	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
C	0020037	molecular_function	heme binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	3
Details	binding site for residue SO4 A 601

Chain	Residue
A	GLN109
A	GLN404
B	ARG296

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site_id	AC2
Number of Residues	5
Details	binding site for residue SO4 A 602

Chain	Residue
A	ASP168
A	GLN169
B	ARG167
B	ASP168
B	GLN169

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site_id	AC3
Number of Residues	16
Details	binding site for residue HEM A 603

Chain	Residue
A	LEU86
A	TRP96
A	GLY265
A	THR269
A	THR327
A	ALA328
A	PHE331
A	PRO392
A	PHE393
A	GLY394
A	ARG398
A	SER400
A	GLY402
A	ALA406
A	HOH717
A	LYS69

---

site_id	AC4
Number of Residues	17
Details	binding site for residue HEM B 500

Chain	Residue
B	LYS69
B	LEU86
B	VAL87
B	TRP96
B	ILE153
B	ALA268
B	THR269
B	THR327
B	ALA328
B	PHE331
B	PRO392
B	PHE393
B	GLY394
B	ARG398
B	SER400
B	GLY402
B	ALA406

---

site_id	AC5
Number of Residues	6
Details	binding site for residue SO4 C 601

Chain	Residue
C	ARG167
C	ARG167
C	ASP168
C	ASP168
C	GLN169
C	GLN169

---

site_id	AC6
Number of Residues	18
Details	binding site for residue HEM C 602

Chain	Residue
C	LYS69
C	LEU86
C	VAL87
C	TRP96
C	PHE261
C	ALA264
C	GLY265
C	ALA268
C	THR269
C	PHE331
C	PRO392
C	PHE393
C	GLY394
C	ARG398
C	SER400
C	ILE401
C	GLY402
C	ALA406

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	3
Details	BINDING: BINDING => ECO:0000269|PubMed:15020590, ECO:0007744|PDB:1SMJ

Chain	Residue	Details
B	TYR51
C	TYR51
A	TYR51

---

site_id	SWS_FT_FI2
Number of Residues	3
Details	BINDING: axial binding residue => ECO:0000269|PubMed:10051560, ECO:0000269|PubMed:11695889, ECO:0000269|PubMed:11695892, ECO:0000269|PubMed:14653735, ECO:0000269|PubMed:15020590, ECO:0000269|PubMed:15299332, ECO:0000269|PubMed:16403573, ECO:0000269|PubMed:17077084, ECO:0000269|PubMed:17429965, ECO:0000269|PubMed:17868686, ECO:0000269|PubMed:18004886, ECO:0000269|PubMed:18298086, ECO:0000269|PubMed:18619466, ECO:0000269|PubMed:18721129, ECO:0000269|PubMed:19492389, ECO:0000269|PubMed:20180779, ECO:0000269|PubMed:20947800, ECO:0000269|PubMed:21110374, ECO:0000269|PubMed:21875028, ECO:0000269|PubMed:7578081, ECO:0000269|PubMed:8342039, ECO:0000269|PubMed:9033595, ECO:0007744|PDB:1BU7, ECO:0007744|PDB:1BVY, ECO:0007744|PDB:1FAG, ECO:0007744|PDB:1FAH, ECO:0007744|PDB:1JME, ECO:0007744|PDB:1JPZ, ECO:0007744|PDB:1P0V, ECO:0007744|PDB:1P0W, ECO:0007744|PDB:1P0X, ECO:0007744|PDB:1SMI, ECO:0007744|PDB:1SMJ, ECO:0007744|PDB:1YQO, ECO:0007744|PDB:1YQP, ECO:0007744|PDB:1ZO4, ECO:0007744|PDB:1ZO9, ECO:0007744|PDB:1ZOA, ECO:0007744|PDB:2BMH, ECO:0007744|PDB:2HPD, ECO:0007744|PDB:2IJ2, ECO:0007744|PDB:2IJ3, ECO:0007744|PDB:2IJ4, ECO:0007744|PDB:2J1M, ECO:0007744|PDB:2J4S, ECO:0007744|PDB:2UWH, ECO:0007744|PDB:3BEN, ECO:0007744|PDB:3CBD, ECO:0007744|PDB:3EKB, ECO:0007744|PDB:3EKD, ECO:0007744|PDB:3EKF, ECO:0007744|PDB:3HF2, ECO:0007744|PDB:3KX3, ECO:0007744|PDB:3KX4, ECO:0007744|PDB:3KX5, ECO:0007744|PDB:3M4V, ECO:0007744|PDB:3NPL

Chain	Residue	Details
B	SER400
C	SER400
A	SER400

---

site_id	SWS_FT_FI3
Number of Residues	3
Details	SITE: Important for catalytic activity => ECO:0000305|PubMed:16403573, ECO:0000305|PubMed:7578081

Chain	Residue	Details
A	ALA268
B	ALA268
C	ALA268

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Catalytic Information from CSA

site_id	MCSA1
Number of Residues	3
Details	M-CSA 699

Chain	Residue	Details
A	ALA268	electrostatic stabiliser, steric role
A	PHE393	electrostatic stabiliser, steric role
A	SER400	electrostatic stabiliser

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site_id	MCSA2
Number of Residues	3
Details	M-CSA 699

Chain	Residue	Details
B	ALA268	electrostatic stabiliser, steric role
B	PHE393	electrostatic stabiliser, steric role
B	SER400	electrostatic stabiliser

---

site_id	MCSA3
Number of Residues	3
Details	M-CSA 699

Chain	Residue	Details
C	ALA268	electrostatic stabiliser, steric role
C	PHE393	electrostatic stabiliser, steric role
C	SER400	electrostatic stabiliser

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