4IX0

Computational Design of an Unnatural Amino Acid Metalloprotein with Atomic Level Accuracy

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000162	biological_process	L-tryptophan biosynthetic process
A	0004425	molecular_function	indole-3-glycerol-phosphate synthase activity
A	0006568	biological_process	L-tryptophan metabolic process
A	0016831	molecular_function	carboxy-lyase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE NI A 301

Chain	Residue
A	BP5133
A	GLU159
A	ASP184
A	HOH418

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site_id	AC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 A 302

Chain	Residue
A	SER21
A	ARG23
A	ARG64
A	ASP65
A	GLU68

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site_id	AC3
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 303

Chain	Residue
A	LYS53
A	GLY212
A	GLY233
A	SER234
A	HOH415
A	HOH439

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Functional Information from PROSITE/UniProt

site_id	PS00614
Number of Residues	15
Details	IGPS Indole-3-glycerol phosphate synthase signature. IIaEYKRKSPSgld....V

Chain	Residue	Details
A	ILE48-VAL62

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Catalytic Information from CSA

site_id	MCSA1
Number of Residues	7
Details	M-CSA 252

Chain	Residue	Details
A	GLU51	electrostatic stabiliser, hydrogen bond acceptor, increase acidity, increase basicity, proton acceptor, proton donor
A	LYS53	electrostatic stabiliser, hydrogen bond donor, proton acceptor, proton donor
A	MET110	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
A	GLU163	activator, hydrogen bond acceptor, increase nucleophilicity
A	ASP184	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, increase acidity
A	SER214	electrostatic stabiliser
A	GLU215	electrostatic stabiliser, hydrogen bond donor

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