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2dxd

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CRYSTAL STRUCTURE OF NUCLEOSIDE DIPHOSPHATE KINASE IN COMPLEX WITH ATP ANALOG

TITLE

NUCLEOSIDE DIPHOSPHATE KINASE

COMPND

ANP F 502
15	D	LYS
55	D	TYR
57	D	GLU
58	D	HIS
61	D	LYS
63	D	PHE
67	D	LEU
70	D	TYR
91	D	ARG
97	D	THR
108	D	ARG
117	D	ASP
118	D	ALA
119	D	ILE

ANP X 502
121	D	ASN
124	D	HIS
127	D	ASP
15	V	LYS
55	V	TYR
57	V	GLU
58	V	HIS
61	V	LYS
63	V	PHE
67	V	LEU
70	V	TYR
91	V	ARG
97	V	THR
108	V	ARG

ANP R 502
117	V	ASP
118	V	ALA
119	V	ILE
121	V	ASN
124	V	HIS
127	V	ASP
15	P	LYS
55	P	TYR
57	P	GLU
58	P	HIS
61	P	LYS
63	P	PHE
67	P	LEU
70	P	TYR

ANP L 502
91	P	ARG
97	P	THR
108	P	ARG
117	P	ASP
118	P	ALA
119	P	ILE
121	P	ASN
124	P	HIS
127	P	ASP
15	J	LYS
55	J	TYR
57	J	GLU
58	J	HIS
61	J	LYS

ANP G 501
63	J	PHE
67	J	LEU
70	J	TYR
91	J	ARG
97	J	THR
108	J	ARG
117	J	ASP
118	J	ALA
119	J	ILE
121	J	ASN
124	J	HIS
127	J	ASP
15	E	LYS
55	E	TYR

57	E	GLU
58	E	HIS
61	E	LYS
62	G	PRO
63	E	PHE
67	E	LEU
70	E	TYR
85	M	TYR
91	E	ARG
97	E	THR
100	G	LYS
108	E	ARG
118	E	ALA
119	E	ILE
121	E	ASN

ANP I 501
124	E	HIS
127	E	ASP
15	G	LYS
55	G	TYR
57	G	GLU
58	G	HIS
61	G	LYS
62	E	PRO
63	G	PHE
67	G	LEU
70	G	TYR
85	Y	TYR
91	G	ARG
97	G	THR

ANP A 501
100	E	LYS
108	G	ARG
118	G	ALA
119	G	ILE
121	G	ASN
124	G	HIS
127	G	ASP
15	Y	LYS
55	Y	TYR
57	Y	GLU
58	Y	HIS
61	Y	LYS
62	A	PRO
63	Y	PHE

ANP C 501
67	Y	LEU
70	Y	TYR
85	G	TYR
91	Y	ARG
97	Y	THR
100	A	LYS
108	Y	ARG
118	Y	ALA
119	Y	ILE
121	Y	ASN
124	Y	HIS
127	Y	ASP
15	A	LYS
55	A	TYR

57	A	GLU
58	A	HIS
61	A	LYS
62	Y	PRO
63	A	PHE
67	A	LEU
70	A	TYR
85	S	TYR
91	A	ARG
97	A	THR
100	Y	LYS
108	A	ARG
118	A	ALA
119	A	ILE
121	A	ASN

ANP J 502
124	A	HIS
127	A	ASP
15	H	LYS
55	H	TYR
57	H	GLU
58	H	HIS
61	H	LYS
63	H	PHE
67	H	LEU
70	H	TYR
91	H	ARG
97	H	THR
108	H	ARG
117	H	ASP

ANP O 501
118	H	ALA
119	H	ILE
121	H	ASN
124	H	HIS
127	H	ASP
15	M	LYS
55	M	TYR
57	M	GLU
58	M	HIS
61	M	LYS
62	S	PRO
63	M	PHE
67	M	LEU
70	M	TYR

ANP U 501
85	E	TYR
91	M	ARG
97	M	THR
100	S	LYS
108	M	ARG
118	M	ALA
119	M	ILE
121	M	ASN
124	M	HIS
127	M	ASP
15	S	LYS
55	S	TYR
57	S	GLU
58	S	HIS

61	S	LYS
62	M	PRO
63	S	PHE
67	S	LEU
70	S	TYR
85	A	TYR
91	S	ARG
97	S	THR
100	M	LYS
108	S	ARG
118	S	ALA
119	S	ILE
121	S	ASN
124	S	HIS
127	S	ASP

ANP D 502
15	B	LYS
55	B	TYR
57	B	GLU
58	B	HIS
61	B	LYS
63	B	PHE
67	B	LEU
70	B	TYR
91	B	ARG
97	B	THR
108	B	ARG
117	B	ASP
118	B	ALA
119	B	ILE

121	B	ASN
124	B	HIS
127	B	ASP

Links to external databases:

LigPlot (hosted at the EBI):

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» apo binding site (PDB)

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apo-structure
pdb ID
2cwk		Details
other holo-structures
pdb ID	Ligand Unique ID
2dya	ADPC_501 _MGE_601	Details
	ADPB_502 _MGD_602
	ADPR_502 _MGT_602
	ADPH_502 _MGJ_602
	ADPM_501 _MGO_601
	ADPW_501 _MGY_601
2dxf	GNPR_501	Details
	GNPD_501
	GNPK_501
2dy9	ADPK_501 _MGM_601	Details
	ADPC_501 _MGE_601
	ADPS_501 _MGU_601
2dxe	GDPK_501 _MGM_601	Details
	GDPC_501 _MGE_601
	GDPS_501 _MGU_601

Ligand List Help

ANP	NAME:	PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
	FORMULA:	C10 H17 N6 O12 P3
	SMILES:	Nc1ncnc2[n](cnc12)C3OC(COP(O)(=O)OP(O)(=O)NP(O)(O)=O)C(O)C3O

v9.7
April 2012 Interdisciplinary Research Institute, Computational Biology, Villeneuve d'Ascq, France
University College London, Biomolecular Structure and Modelling Unit, London, UK
Hospital for Sick Children and University of Toronto, Structural Biology and Biochemistry Program, Toronto, Canada

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