FMO DATABASE

FMODB ID: YZ5Y2

Calculation Name: 2E0T-A-Xray372

Preferred Name: Dual specificity protein phosphatase 26

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2E0T

Chain ID: A

ChEMBL ID: CHEMBL2295562

UniProt ID: Q9BV47

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	150
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1357599.488627
FMO2-HF: Nuclear repulsion	1298659.002168
FMO2-HF: Total energy	-58940.486459
FMO2-MP2: Total energy	-59114.274258

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:61:HIS)

Summations of interaction energy for fragment #1(A:61:HIS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-48.139	-37.637	15.514	-11.848	-14.167	-0.089

Interaction energy analysis for fragmet #1(A:61:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.057 / q_NPA : -0.040

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	63	ASP	-1	-0.868	-0.914	2.079	-30.699	-24.967	3.741	-4.362	-5.111	-0.045
4	A	64	GLU	-1	-0.866	-0.925	4.675	0.139	0.257	-0.001	-0.009	-0.108	0.000
5	A	65	VAL	0	-0.042	-0.040	6.887	-0.075	-0.075	0.000	0.000	0.000	0.000
6	A	66	TRP	0	0.003	0.001	9.284	0.184	0.184	0.000	0.000	0.000	0.000
7	A	67	PRO	0	-0.012	-0.002	12.584	0.013	0.013	0.000	0.000	0.000	0.000
8	A	68	GLY	0	0.026	0.019	13.872	0.028	0.028	0.000	0.000	0.000	0.000
9	A	69	LEU	0	-0.030	-0.019	11.130	0.102	0.102	0.000	0.000	0.000	0.000
10	A	70	TYR	0	-0.001	-0.011	7.267	-0.245	-0.245	0.000	0.000	0.000	0.000
11	A	71	LEU	0	-0.007	0.006	5.768	0.348	0.348	0.000	0.000	0.000	0.000
12	A	72	GLY	0	0.027	-0.017	3.640	-1.674	-1.428	0.003	-0.082	-0.167	0.000
13	A	73	ASP	-1	-0.844	-0.916	1.947	-17.503	-16.275	8.946	-5.126	-5.048	-0.059
14	A	74	GLN	0	0.008	-0.008	4.376	1.035	1.121	-0.001	-0.010	-0.075	0.000
15	A	75	ASP	-1	-0.877	-0.939	3.735	0.155	0.326	0.001	-0.034	-0.139	0.000
16	A	76	MET	0	-0.049	-0.025	2.116	-1.472	0.682	2.816	-2.072	-2.898	0.015
17	A	77	ALA	0	-0.036	-0.009	3.785	-0.010	0.159	0.013	-0.084	-0.097	0.000
18	A	78	ASN	0	0.025	0.017	6.747	0.038	0.038	0.000	0.000	0.000	0.000
19	A	79	ASN	0	-0.002	0.014	6.198	-0.610	-0.610	0.000	0.000	0.000	0.000
20	A	80	ARG	1	0.997	0.994	8.213	-0.620	-0.620	0.000	0.000	0.000	0.000
21	A	81	ARG	1	0.938	0.965	11.045	-1.753	-1.753	0.000	0.000	0.000	0.000
22	A	82	GLU	-1	-0.788	-0.879	5.593	4.324	4.324	0.000	0.000	0.000	0.000
23	A	83	LEU	0	0.029	0.016	7.798	-0.276	-0.276	0.000	0.000	0.000	0.000
24	A	84	ARG	1	0.926	0.964	9.854	-1.257	-1.257	0.000	0.000	0.000	0.000
25	A	85	ARG	1	0.771	0.870	7.677	-3.426	-3.426	0.000	0.000	0.000	0.000
26	A	86	LEU	0	-0.020	-0.019	6.313	-0.220	-0.220	0.000	0.000	0.000	0.000
27	A	87	GLY	0	-0.013	0.009	10.972	-0.289	-0.289	0.000	0.000	0.000	0.000
28	A	88	ILE	0	-0.043	-0.018	9.575	-0.171	-0.171	0.000	0.000	0.000	0.000
29	A	89	THR	0	0.029	-0.016	12.998	0.015	0.015	0.000	0.000	0.000	0.000
30	A	90	HIS	0	-0.008	0.024	14.596	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	91	VAL	0	0.015	0.012	10.710	0.001	0.001	0.000	0.000	0.000	0.000
32	A	92	LEU	0	-0.025	-0.007	12.508	0.041	0.041	0.000	0.000	0.000	0.000
33	A	93	ASN	0	0.023	-0.001	12.174	-0.358	-0.358	0.000	0.000	0.000	0.000
34	A	94	ALA	0	0.008	-0.020	12.747	0.098	0.098	0.000	0.000	0.000	0.000
35	A	95	SER	0	-0.004	-0.005	13.344	-0.073	-0.073	0.000	0.000	0.000	0.000
36	A	96	HIS	0	0.020	0.058	15.137	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	97	SER	0	-0.016	-0.011	16.786	0.007	0.007	0.000	0.000	0.000	0.000
38	A	98	ARG	1	1.045	1.003	18.728	0.241	0.241	0.000	0.000	0.000	0.000
39	A	99	TRP	0	-0.039	-0.010	19.232	0.009	0.009	0.000	0.000	0.000	0.000
40	A	100	ARG	1	0.936	0.979	13.419	0.216	0.216	0.000	0.000	0.000	0.000
41	A	101	GLY	0	0.062	0.030	20.100	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	102	THR	0	-0.051	-0.043	17.662	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	103	PRO	0	0.038	0.033	13.430	0.034	0.034	0.000	0.000	0.000	0.000
44	A	104	GLU	-1	-0.829	-0.905	15.709	0.198	0.198	0.000	0.000	0.000	0.000
45	A	105	ALA	0	-0.102	-0.068	13.906	0.035	0.035	0.000	0.000	0.000	0.000
46	A	106	TYR	0	-0.044	-0.055	10.168	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	107	GLU	-1	-0.869	-0.916	16.123	0.186	0.186	0.000	0.000	0.000	0.000
48	A	108	GLY	0	0.006	-0.002	19.363	0.003	0.003	0.000	0.000	0.000	0.000
49	A	109	LEU	0	-0.152	-0.084	13.050	0.047	0.047	0.000	0.000	0.000	0.000
50	A	110	GLY	0	0.034	0.037	17.219	0.019	0.019	0.000	0.000	0.000	0.000
51	A	111	ILE	0	-0.055	-0.014	12.568	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	112	ARG	1	0.933	0.972	16.844	0.046	0.046	0.000	0.000	0.000	0.000
53	A	113	TYR	0	0.003	-0.047	13.767	-0.053	-0.053	0.000	0.000	0.000	0.000
54	A	114	LEU	0	-0.009	0.011	16.486	0.020	0.020	0.000	0.000	0.000	0.000
55	A	115	GLY	0	0.006	0.000	16.386	-0.070	-0.070	0.000	0.000	0.000	0.000
56	A	116	VAL	0	-0.014	0.006	17.244	0.043	0.043	0.000	0.000	0.000	0.000
57	A	117	GLU	-1	-0.952	-0.973	18.017	-0.371	-0.371	0.000	0.000	0.000	0.000
58	A	118	ALA	0	0.043	0.016	18.049	0.009	0.009	0.000	0.000	0.000	0.000
59	A	119	HIS	0	-0.018	0.003	18.549	-0.078	-0.078	0.000	0.000	0.000	0.000
60	A	120	ASP	-1	-0.898	-0.937	15.192	-1.111	-1.111	0.000	0.000	0.000	0.000
61	A	121	SER	0	0.023	0.009	17.901	0.027	0.027	0.000	0.000	0.000	0.000
62	A	122	PRO	0	0.026	0.004	21.268	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	123	ALA	0	-0.009	-0.001	23.067	0.018	0.018	0.000	0.000	0.000	0.000
64	A	124	PHE	0	-0.023	-0.010	21.260	0.038	0.038	0.000	0.000	0.000	0.000
65	A	125	ASP	-1	-0.795	-0.886	22.888	-0.554	-0.554	0.000	0.000	0.000	0.000
66	A	126	MET	0	-0.021	-0.023	17.972	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	127	SER	0	0.018	-0.010	21.353	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	128	ILE	0	-0.063	-0.016	23.609	0.023	0.023	0.000	0.000	0.000	0.000
69	A	129	HIS	0	-0.035	-0.032	20.499	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	130	PHE	0	0.000	0.005	19.561	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	131	GLN	0	0.044	0.028	21.679	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	132	THR	0	0.032	0.019	22.400	0.010	0.010	0.000	0.000	0.000	0.000
73	A	133	ALA	0	0.000	-0.001	17.812	0.015	0.015	0.000	0.000	0.000	0.000
74	A	134	ALA	0	0.013	0.010	19.279	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	135	ASP	-1	-0.821	-0.902	20.540	-0.365	-0.365	0.000	0.000	0.000	0.000
76	A	136	PHE	0	-0.116	-0.058	16.145	0.060	0.060	0.000	0.000	0.000	0.000
77	A	137	ILE	0	0.008	-0.005	15.466	0.034	0.034	0.000	0.000	0.000	0.000
78	A	138	HIS	0	0.064	0.040	18.510	0.012	0.012	0.000	0.000	0.000	0.000
79	A	139	ARG	1	0.904	0.962	21.636	0.288	0.288	0.000	0.000	0.000	0.000
80	A	140	ALA	0	-0.028	-0.011	17.877	0.044	0.044	0.000	0.000	0.000	0.000
81	A	141	LEU	0	-0.009	-0.023	15.929	0.047	0.047	0.000	0.000	0.000	0.000
82	A	142	SER	0	-0.030	-0.002	19.978	0.023	0.023	0.000	0.000	0.000	0.000
83	A	143	GLN	0	-0.052	-0.017	21.973	0.004	0.004	0.000	0.000	0.000	0.000
84	A	144	PRO	0	0.036	0.008	21.966	0.007	0.007	0.000	0.000	0.000	0.000
85	A	145	GLY	0	-0.030	-0.016	19.869	0.033	0.033	0.000	0.000	0.000	0.000
86	A	146	GLY	0	-0.031	-0.004	18.361	0.071	0.071	0.000	0.000	0.000	0.000
87	A	147	LYS	1	0.903	0.961	13.257	-0.344	-0.344	0.000	0.000	0.000	0.000
88	A	148	ILE	0	0.021	0.013	13.379	0.107	0.107	0.000	0.000	0.000	0.000
89	A	149	LEU	0	-0.003	0.022	6.077	-0.126	-0.126	0.000	0.000	0.000	0.000
90	A	150	VAL	0	-0.009	0.000	9.552	0.113	0.113	0.000	0.000	0.000	0.000
91	A	151	HIS	0	0.010	-0.008	7.237	-0.431	-0.431	0.000	0.000	0.000	0.000
92	A	152	CYS	0	-0.046	-0.017	8.846	0.482	0.482	0.000	0.000	0.000	0.000
93	A	153	ALA	0	0.008	-0.011	8.954	-0.275	-0.275	0.000	0.000	0.000	0.000
94	A	154	VAL	0	-0.027	-0.007	10.191	0.015	0.015	0.000	0.000	0.000	0.000
95	A	155	GLY	0	0.076	0.036	7.786	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	156	VAL	0	-0.032	-0.025	5.645	-0.418	-0.418	0.000	0.000	0.000	0.000
97	A	157	SER	0	-0.046	-0.022	8.422	0.113	0.113	0.000	0.000	0.000	0.000
98	A	158	ARG	1	0.959	0.949	12.186	1.047	1.047	0.000	0.000	0.000	0.000
99	A	159	SER	0	0.026	0.015	8.231	0.174	0.174	0.000	0.000	0.000	0.000
100	A	160	ALA	0	0.037	0.009	9.835	0.085	0.085	0.000	0.000	0.000	0.000
101	A	161	THR	0	0.006	0.013	11.289	0.175	0.175	0.000	0.000	0.000	0.000
102	A	162	LEU	0	0.011	0.002	14.424	0.123	0.123	0.000	0.000	0.000	0.000
103	A	163	VAL	0	-0.008	0.006	10.817	0.115	0.115	0.000	0.000	0.000	0.000
104	A	164	LEU	0	-0.027	-0.017	13.720	0.115	0.115	0.000	0.000	0.000	0.000
105	A	165	ALA	0	0.043	0.019	15.897	0.114	0.114	0.000	0.000	0.000	0.000
106	A	166	TYR	0	0.006	-0.009	16.393	0.100	0.100	0.000	0.000	0.000	0.000
107	A	167	LEU	0	-0.024	-0.015	14.023	0.073	0.073	0.000	0.000	0.000	0.000
108	A	168	MET	0	-0.070	-0.029	18.413	0.045	0.045	0.000	0.000	0.000	0.000
109	A	169	LEU	0	-0.047	-0.022	21.320	0.064	0.064	0.000	0.000	0.000	0.000
110	A	170	TYR	0	-0.032	-0.043	21.423	0.061	0.061	0.000	0.000	0.000	0.000
111	A	171	HIS	0	-0.055	-0.018	19.218	0.017	0.017	0.000	0.000	0.000	0.000
112	A	172	HIS	0	0.007	0.006	22.323	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	173	LEU	0	-0.010	0.026	18.005	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	174	THR	0	0.033	0.008	22.010	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	175	LEU	0	0.065	0.007	18.227	-0.064	-0.064	0.000	0.000	0.000	0.000
116	A	176	VAL	0	-0.006	-0.006	18.371	-0.116	-0.116	0.000	0.000	0.000	0.000
117	A	177	GLU	-1	-0.849	-0.923	18.166	-0.735	-0.735	0.000	0.000	0.000	0.000
118	A	178	ALA	0	0.030	0.018	16.408	-0.098	-0.098	0.000	0.000	0.000	0.000
119	A	179	ILE	0	0.000	-0.015	14.012	-0.230	-0.230	0.000	0.000	0.000	0.000
120	A	180	LYS	1	0.823	0.902	13.109	0.796	0.796	0.000	0.000	0.000	0.000
121	A	181	LYS	1	0.943	0.982	13.206	0.886	0.886	0.000	0.000	0.000	0.000
122	A	182	VAL	0	0.062	0.028	8.742	-0.239	-0.239	0.000	0.000	0.000	0.000
123	A	183	LYS	1	0.908	0.940	8.688	1.011	1.011	0.000	0.000	0.000	0.000
124	A	184	ASP	-1	-0.852	-0.900	9.207	-1.664	-1.664	0.000	0.000	0.000	0.000
125	A	185	HIS	0	-0.098	-0.044	8.540	0.422	0.422	0.000	0.000	0.000	0.000
126	A	186	ARG	1	0.929	0.989	4.111	6.621	6.858	-0.001	-0.023	-0.212	0.000
127	A	187	GLY	0	-0.003	0.005	4.498	1.394	1.528	-0.001	-0.006	-0.127	0.000
128	A	188	ILE	0	0.029	0.005	4.144	-1.143	-1.004	-0.001	-0.036	-0.102	0.000
129	A	189	ILE	0	-0.064	-0.035	6.465	0.796	0.796	0.000	0.000	0.000	0.000
130	A	190	PRO	0	0.041	0.024	4.392	-0.171	-0.083	-0.001	-0.004	-0.083	0.000
131	A	191	ASN	0	0.023	0.034	6.452	0.156	0.156	0.000	0.000	0.000	0.000
132	A	192	ARG	1	1.047	0.992	9.961	-0.820	-0.820	0.000	0.000	0.000	0.000
133	A	193	GLY	0	0.009	0.011	12.500	-0.179	-0.179	0.000	0.000	0.000	0.000
134	A	194	PHE	0	0.034	-0.004	11.431	-0.096	-0.096	0.000	0.000	0.000	0.000
135	A	195	LEU	0	0.051	0.032	11.891	-0.113	-0.113	0.000	0.000	0.000	0.000
136	A	196	ARG	1	0.963	0.985	13.670	-0.577	-0.577	0.000	0.000	0.000	0.000
137	A	197	GLN	0	-0.033	-0.025	16.871	0.006	0.006	0.000	0.000	0.000	0.000
138	A	198	LEU	0	0.038	0.020	13.419	-0.037	-0.037	0.000	0.000	0.000	0.000
139	A	199	LEU	0	0.002	0.005	16.467	-0.041	-0.041	0.000	0.000	0.000	0.000
140	A	200	ALA	0	-0.029	-0.010	19.024	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	201	LEU	0	-0.042	-0.027	20.164	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	202	ASP	-1	-0.803	-0.899	20.080	-0.206	-0.206	0.000	0.000	0.000	0.000
143	A	203	ARG	1	0.921	0.966	22.158	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	204	ARG	1	0.956	0.982	24.067	-0.065	-0.065	0.000	0.000	0.000	0.000
145	A	205	LEU	0	-0.014	-0.016	23.415	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	206	ARG	1	0.848	0.919	23.016	0.139	0.139	0.000	0.000	0.000	0.000
147	A	207	GLN	0	-0.062	-0.031	27.389	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	208	GLY	0	0.026	0.039	29.970	0.000	0.000	0.000	0.000	0.000	0.000
149	A	209	LEU	0	-0.064	-0.045	31.966	0.012	0.012	0.000	0.000	0.000	0.000
150	A	210	GLU	-1	-0.941	-0.956	34.084	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:61:HIS)