1EGM

CRYSTAL STRUCTURE OF DIOL DEHYDRATASE-CYANOCOBALAMIN COMPLEX AT 100K.

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0003824	molecular_function	catalytic activity
A	0016829	molecular_function	lyase activity
A	0016836	molecular_function	hydro-lyase activity
A	0031419	molecular_function	cobalamin binding
A	0046872	molecular_function	metal ion binding
A	0050215	molecular_function	propanediol dehydratase activity
B	0016829	molecular_function	lyase activity
B	0050215	molecular_function	propanediol dehydratase activity
E	0016829	molecular_function	lyase activity
E	0050215	molecular_function	propanediol dehydratase activity
G	0016829	molecular_function	lyase activity
G	0050215	molecular_function	propanediol dehydratase activity
L	0003824	molecular_function	catalytic activity
L	0016829	molecular_function	lyase activity
L	0016836	molecular_function	hydro-lyase activity
L	0031419	molecular_function	cobalamin binding
L	0046872	molecular_function	metal ion binding
L	0050215	molecular_function	propanediol dehydratase activity
M	0016829	molecular_function	lyase activity
M	0050215	molecular_function	propanediol dehydratase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	6
Details	BINDING SITE FOR RESIDUE K A 603

Chain	Residue
A	GLN141
A	GLU170
A	GLU221
A	GLN296
A	SER362
A	PGO602

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site_id	AC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE K L 603

Chain	Residue
L	GLN296
L	SER362
L	PGO602
L	GLN141
L	GLU170
L	GLU221

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site_id	AC3
Number of Residues	33
Details	BINDING SITE FOR RESIDUE CNC A 601

Chain	Residue
A	THR172
A	GLU205
A	THR222
A	SER224
A	ASP234
A	GLN267
A	MET268
A	SER301
A	GLN336
A	MET373
A	ALA375
A	HOH609
A	HOH625
A	HOH709
A	HOH747
A	HOH956
A	HOH961
A	HOH997
A	HOH1056
B	ASP112
B	VAL113
B	LYS135
B	THR137
B	LEU148
B	ASN150
B	LEU153
B	PRO155
B	GLN156
B	ALA157
B	ARG193
B	TYR196
B	SER200
B	HOH242

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site_id	AC4
Number of Residues	10
Details	BINDING SITE FOR RESIDUE PGO A 602

Chain	Residue
A	HIS143
A	GLU170
A	GLU221
A	THR222
A	GLN296
A	ASP335
A	GLN336
A	SER362
A	PHE374
A	K603

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site_id	AC5
Number of Residues	33
Details	BINDING SITE FOR RESIDUE CNC L 601

Chain	Residue
E	ASP112
E	VAL113
E	ALA114
E	LYS135
E	THR137
E	LEU148
E	ASN150
E	LEU153
E	PRO155
E	GLN156
E	ALA157
E	ARG193
E	TYR196
E	SER200
E	HOH248
L	THR172
L	ALA174
L	SER202
L	GLU205
L	THR222
L	ASP234
L	GLN267
L	MET268
L	SER301
L	GLN336
L	MET373
L	PHE374
L	HOH650
L	HOH684
L	HOH691
L	HOH712
L	HOH811
L	HOH908

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site_id	AC6
Number of Residues	9
Details	BINDING SITE FOR RESIDUE PGO L 602

Chain	Residue
L	HIS143
L	GLU170
L	GLU221
L	THR222
L	GLN296
L	ASP335
L	SER362
L	PHE374
L	K603

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Catalytic Information from CSA

site_id	CSA1
Number of Residues	4
Details	Annotated By Reference To The Literature 1dio

Chain	Residue	Details
A	ASP335
A	GLU170
A	HIS143
A	GLN296

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site_id	CSA2
Number of Residues	4
Details	Annotated By Reference To The Literature 1dio

Chain	Residue	Details
L	ASP335
L	GLU170
L	HIS143
L	GLN296

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site_id	MCSA1
Number of Residues	7
Details	M-CSA 494

Chain	Residue	Details
A	GLN141	metal ligand
A	HIS143	radical stabiliser
A	GLU170	metal ligand, proton shuttle (general acid/base)
A	GLU221	metal ligand
A	GLN296	metal ligand
A	ASP335	radical stabiliser
A	SER362	metal ligand

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site_id	MCSA2
Number of Residues	7
Details	M-CSA 494

Chain

Residue

Details

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