6NW4

Evolution of a computationally designed Kemp eliminase

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 SO4 A 301

Chain	Residue
A	ARG36
A	PHE40
A	LYS42
A	ARG43

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site_id	AC2
Number of Residues	6
Details	binding site for residue SO4 A 302

Chain	Residue
A	SER234
A	ARG53
A	ARG182
A	TRP210
A	GLY211
A	GLY233

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site_id	AC3
Number of Residues	6
Details	binding site for residue SO4 A 303

Chain	Residue
A	ARG3
A	ARG97
A	GLU139
A	SER214
A	GLU215
A	LYS242

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site_id	AC4
Number of Residues	6
Details	binding site for residue SO4 A 304

Chain	Residue
A	PRO20
A	SER21
A	ARG23
A	ARG64
A	ASP65
A	GLU68

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site_id	AC5
Number of Residues	7
Details	binding site for residue 6NT A 305

Chain	Residue
A	ALA51
A	ARG53
A	ALA81
A	TRP110
A	GLU178
A	CYS180
A	TRP210

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Catalytic Information from CSA

site_id	MCSA1
Number of Residues	7
Details	M-CSA 252

Chain	Residue	Details
A	ALA51	electrostatic stabiliser, hydrogen bond acceptor, increase acidity, increase basicity, proton acceptor, proton donor
A	ARG53	electrostatic stabiliser, hydrogen bond donor, proton acceptor, proton donor
A	TRP110	hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor
A	VAL159	activator, hydrogen bond acceptor, increase nucleophilicity
A	CYS180	electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, increase acidity
A	TRP210	electrostatic stabiliser
A	GLY211	electrostatic stabiliser, hydrogen bond donor

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