FMO DATABASE

FMODB ID: 1714Z

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	OptAll
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	-1360571.349517
FMO2-HF: Nuclear repulsion	1301629.795762
FMO2-HF: Total energy	-58941.553754
FMO2-MP2: Total energy	-59115.229898

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.
-46.603	-42.044	24.271	-12.782	-16.048	-0.101

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 : -0.065 / q_NPA : -0.053

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	-0.781	-0.851	1.845	-35.603	-35.341	11.291	-5.238	-6.314	-0.057
4	A	64	GLU	-1	-0.799	-0.860	4.140	0.394	0.611	0.000	-0.061	-0.156	0.000
5	A	65	VAL	0	-0.045	-0.043	6.591	0.140	0.140	0.000	0.000	0.000	0.000
6	A	66	TRP	0	0.005	0.002	8.887	0.278	0.278	0.000	0.000	0.000	0.000
7	A	67	PRO	0	0.005	0.002	11.949	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	68	GLY	0	0.033	0.017	13.245	0.061	0.061	0.000	0.000	0.000	0.000
9	A	69	LEU	0	-0.031	-0.014	11.006	0.158	0.158	0.000	0.000	0.000	0.000
10	A	70	TYR	0	-0.051	-0.059	7.363	-0.285	-0.285	0.000	0.000	0.000	0.000
11	A	71	LEU	0	0.010	0.010	5.830	0.475	0.475	0.000	0.000	0.000	0.000
12	A	72	GLY	0	0.025	-0.010	3.645	-2.135	-1.900	0.002	-0.073	-0.164	0.000
13	A	73	ASP	-1	-0.847	-0.906	1.952	-13.243	-14.299	10.906	-4.931	-4.919	-0.059
14	A	74	GLN	0	0.000	-0.021	4.545	1.144	1.201	-0.001	-0.005	-0.050	0.000
15	A	75	ASP	-1	-0.825	-0.908	4.222	1.247	1.317	-0.001	-0.015	-0.055	0.000
16	A	76	MET	0	-0.060	-0.034	2.767	-2.301	0.060	1.392	-1.385	-2.368	0.014
17	A	77	ALA	0	-0.024	-0.008	4.292	-1.066	-0.906	0.007	-0.096	-0.072	0.001
18	A	78	ASN	0	0.005	0.010	7.198	-0.325	-0.325	0.000	0.000	0.000	0.000
19	A	79	ASN	0	0.013	0.019	6.066	-1.115	-1.115	0.000	0.000	0.000	0.000
20	A	80	ARG	1	0.880	0.939	8.528	-0.683	-0.683	0.000	0.000	0.000	0.000
21	A	81	ARG	1	0.931	0.969	11.172	-1.678	-1.678	0.000	0.000	0.000	0.000
22	A	82	GLU	-1	-0.779	-0.865	5.711	3.651	3.651	0.000	0.000	0.000	0.000
23	A	83	LEU	0	0.019	0.015	8.869	-0.317	-0.317	0.000	0.000	0.000	0.000
24	A	84	ARG	1	0.939	0.975	10.351	-1.118	-1.118	0.000	0.000	0.000	0.000
25	A	85	ARG	1	0.775	0.859	7.800	-2.712	-2.712	0.000	0.000	0.000	0.000
26	A	86	LEU	0	-0.006	-0.008	6.296	-0.189	-0.189	0.000	0.000	0.000	0.000
27	A	87	GLY	0	0.006	0.013	10.964	-0.297	-0.297	0.000	0.000	0.000	0.000
28	A	88	ILE	0	-0.048	-0.011	9.687	-0.180	-0.180	0.000	0.000	0.000	0.000
29	A	89	THR	0	0.019	-0.012	13.369	0.031	0.031	0.000	0.000	0.000	0.000
30	A	90	HIS	0	-0.003	0.026	15.322	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	91	VAL	0	-0.004	-0.003	11.327	0.016	0.016	0.000	0.000	0.000	0.000
32	A	92	LEU	0	-0.009	-0.003	12.866	0.019	0.019	0.000	0.000	0.000	0.000
33	A	93	ASN	0	0.069	0.041	12.421	-0.282	-0.282	0.000	0.000	0.000	0.000
34	A	94	ALA	0	-0.003	-0.014	12.984	0.073	0.073	0.000	0.000	0.000	0.000
35	A	95	SER	0	-0.014	-0.013	13.236	-0.068	-0.068	0.000	0.000	0.000	0.000
36	A	96	HIS	0	0.002	0.028	15.526	0.029	0.029	0.000	0.000	0.000	0.000
37	A	97	SER	0	-0.006	-0.011	16.392	0.016	0.016	0.000	0.000	0.000	0.000
38	A	98	ARG	1	0.860	0.900	18.420	0.162	0.162	0.000	0.000	0.000	0.000
39	A	99	TRP	0	0.003	0.011	19.235	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	100	ARG	1	0.931	0.979	14.606	-0.066	-0.066	0.000	0.000	0.000	0.000
41	A	101	GLY	0	0.054	0.026	20.566	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	102	THR	0	-0.019	-0.033	18.220	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	103	PRO	0	0.005	0.015	14.053	0.020	0.020	0.000	0.000	0.000	0.000
44	A	104	GLU	-1	-0.862	-0.928	16.086	0.395	0.395	0.000	0.000	0.000	0.000
45	A	105	ALA	0	-0.054	-0.025	14.150	0.025	0.025	0.000	0.000	0.000	0.000
46	A	106	TYR	0	-0.039	-0.059	10.686	-0.056	-0.056	0.000	0.000	0.000	0.000
47	A	107	GLU	-1	-0.841	-0.910	16.636	0.205	0.205	0.000	0.000	0.000	0.000
48	A	108	GLY	0	0.042	0.018	19.953	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	109	LEU	0	-0.132	-0.083	13.813	0.098	0.098	0.000	0.000	0.000	0.000
50	A	110	GLY	0	0.017	0.023	18.047	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	111	ILE	0	-0.051	-0.005	13.221	-0.044	-0.044	0.000	0.000	0.000	0.000
52	A	112	ARG	1	0.908	0.948	17.496	0.031	0.031	0.000	0.000	0.000	0.000
53	A	113	TYR	0	0.019	-0.022	14.095	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	114	LEU	0	-0.014	0.006	16.833	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	115	GLY	0	0.010	0.008	16.418	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	116	VAL	0	-0.013	0.001	17.529	0.028	0.028	0.000	0.000	0.000	0.000
57	A	117	GLU	-1	-0.805	-0.877	18.387	-0.201	-0.201	0.000	0.000	0.000	0.000
58	A	118	ALA	0	0.027	0.020	18.508	0.001	0.001	0.000	0.000	0.000	0.000
59	A	119	HIS	0	0.010	0.008	18.437	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	120	ASP	-1	-0.776	-0.859	14.763	-0.942	-0.942	0.000	0.000	0.000	0.000
61	A	121	SER	0	0.015	-0.004	18.271	0.038	0.038	0.000	0.000	0.000	0.000
62	A	122	PRO	0	0.019	0.004	21.765	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	123	ALA	0	-0.019	0.004	23.882	0.013	0.013	0.000	0.000	0.000	0.000
64	A	124	PHE	0	-0.021	-0.012	21.721	0.033	0.033	0.000	0.000	0.000	0.000
65	A	125	ASP	-1	-0.783	-0.869	22.880	-0.471	-0.471	0.000	0.000	0.000	0.000
66	A	126	MET	0	-0.023	-0.019	18.065	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	127	SER	0	-0.002	-0.039	21.420	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	128	ILE	0	-0.047	-0.008	23.651	0.014	0.014	0.000	0.000	0.000	0.000
69	A	129	HIS	0	-0.010	-0.015	20.657	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	130	PHE	0	-0.004	0.005	19.523	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	131	GLN	0	-0.005	-0.006	21.227	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	132	THR	0	0.025	0.013	22.965	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	133	ALA	0	0.001	-0.002	17.621	0.018	0.018	0.000	0.000	0.000	0.000
74	A	134	ALA	0	0.018	0.018	18.845	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	135	ASP	-1	-0.773	-0.868	20.130	-0.341	-0.341	0.000	0.000	0.000	0.000
76	A	136	PHE	0	-0.125	-0.067	16.981	0.049	0.049	0.000	0.000	0.000	0.000
77	A	137	ILE	0	0.016	0.003	15.040	0.029	0.029	0.000	0.000	0.000	0.000
78	A	138	HIS	0	0.062	0.033	17.894	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	139	ARG	1	0.900	0.965	21.001	0.268	0.268	0.000	0.000	0.000	0.000
80	A	140	ALA	0	-0.020	-0.017	17.703	0.041	0.041	0.000	0.000	0.000	0.000
81	A	141	LEU	0	-0.018	-0.009	15.323	0.037	0.037	0.000	0.000	0.000	0.000
82	A	142	SER	0	-0.043	-0.021	19.420	0.022	0.022	0.000	0.000	0.000	0.000
83	A	143	GLN	0	-0.038	-0.006	21.753	0.023	0.023	0.000	0.000	0.000	0.000
84	A	144	PRO	0	0.041	0.003	22.005	0.000	0.000	0.000	0.000	0.000	0.000
85	A	145	GLY	0	-0.004	0.005	19.907	0.040	0.040	0.000	0.000	0.000	0.000
86	A	146	GLY	0	-0.039	-0.004	18.328	0.071	0.071	0.000	0.000	0.000	0.000
87	A	147	LYS	1	0.826	0.906	13.307	-0.260	-0.260	0.000	0.000	0.000	0.000
88	A	148	ILE	0	0.013	0.007	13.207	0.138	0.138	0.000	0.000	0.000	0.000
89	A	149	LEU	0	-0.009	0.019	6.320	-0.174	-0.174	0.000	0.000	0.000	0.000
90	A	150	VAL	0	0.001	-0.002	9.258	0.143	0.143	0.000	0.000	0.000	0.000
91	A	151	HIS	0	0.020	-0.003	7.383	-0.435	-0.435	0.000	0.000	0.000	0.000
92	A	152	CYS	0	-0.042	-0.029	8.691	0.323	0.323	0.000	0.000	0.000	0.000
93	A	153	ALA	0	0.022	0.000	8.846	-0.207	-0.207	0.000	0.000	0.000	0.000
94	A	154	VAL	0	-0.011	-0.005	10.304	0.086	0.086	0.000	0.000	0.000	0.000
95	A	155	GLY	0	0.025	0.010	7.802	0.071	0.071	0.000	0.000	0.000	0.000
96	A	156	VAL	0	-0.011	-0.012	5.363	-0.264	-0.264	0.000	0.000	0.000	0.000
97	A	157	SER	0	-0.039	-0.013	8.623	0.048	0.048	0.000	0.000	0.000	0.000
98	A	158	ARG	1	0.867	0.898	12.393	0.678	0.678	0.000	0.000	0.000	0.000
99	A	159	SER	0	0.006	0.014	8.456	0.115	0.115	0.000	0.000	0.000	0.000
100	A	160	ALA	0	0.028	-0.001	9.520	0.053	0.053	0.000	0.000	0.000	0.000
101	A	161	THR	0	-0.023	-0.016	11.082	0.126	0.126	0.000	0.000	0.000	0.000
102	A	162	LEU	0	0.018	0.008	14.321	0.106	0.106	0.000	0.000	0.000	0.000
103	A	163	VAL	0	-0.010	0.005	10.436	0.087	0.087	0.000	0.000	0.000	0.000
104	A	164	LEU	0	-0.044	-0.021	13.719	0.086	0.086	0.000	0.000	0.000	0.000
105	A	165	ALA	0	0.031	0.018	15.828	0.093	0.093	0.000	0.000	0.000	0.000
106	A	166	TYR	0	-0.004	-0.027	16.149	0.095	0.095	0.000	0.000	0.000	0.000
107	A	167	LEU	0	-0.024	-0.014	13.917	0.062	0.062	0.000	0.000	0.000	0.000
108	A	168	MET	0	-0.053	-0.014	18.377	0.040	0.040	0.000	0.000	0.000	0.000
109	A	169	LEU	0	-0.046	-0.024	21.461	0.058	0.058	0.000	0.000	0.000	0.000
110	A	170	TYR	0	-0.029	-0.045	21.366	0.059	0.059	0.000	0.000	0.000	0.000
111	A	171	HIS	0	-0.052	-0.018	18.077	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	172	HIS	0	0.017	0.014	21.963	-0.034	-0.034	0.000	0.000	0.000	0.000
113	A	173	LEU	0	-0.016	0.024	17.720	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	174	THR	0	0.011	-0.043	21.794	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	175	LEU	0	0.054	0.003	18.390	-0.075	-0.075	0.000	0.000	0.000	0.000
116	A	176	VAL	0	-0.015	-0.007	18.478	-0.110	-0.110	0.000	0.000	0.000	0.000
117	A	177	GLU	-1	-0.803	-0.863	18.089	-0.765	-0.765	0.000	0.000	0.000	0.000
118	A	178	ALA	0	0.030	0.025	16.230	-0.125	-0.125	0.000	0.000	0.000	0.000
119	A	179	ILE	0	0.002	-0.017	14.219	-0.240	-0.240	0.000	0.000	0.000	0.000
120	A	180	LYS	1	0.812	0.887	13.267	0.924	0.924	0.000	0.000	0.000	0.000
121	A	181	LYS	1	0.875	0.932	12.942	1.265	1.265	0.000	0.000	0.000	0.000
122	A	182	VAL	0	0.032	0.013	8.833	-0.299	-0.299	0.000	0.000	0.000	0.000
123	A	183	LYS	1	0.916	0.949	8.485	0.717	0.717	0.000	0.000	0.000	0.000
124	A	184	ASP	-1	-0.849	-0.895	9.274	-1.685	-1.685	0.000	0.000	0.000	0.000
125	A	185	HIS	0	-0.035	-0.011	7.876	0.586	0.586	0.000	0.000	0.000	0.000
126	A	186	ARG	1	0.849	0.933	2.396	7.397	8.379	0.651	-0.515	-1.118	0.002
127	A	187	GLY	0	0.001	0.005	3.142	2.269	2.873	0.006	-0.238	-0.371	-0.001
128	A	188	ILE	0	0.018	0.001	3.584	-0.548	-0.064	0.018	-0.204	-0.298	-0.001
129	A	189	ILE	0	-0.050	-0.027	6.138	0.910	0.910	0.000	0.000	0.000	0.000
130	A	190	PRO	0	0.036	0.026	3.873	-0.342	-0.159	0.000	-0.021	-0.163	0.000
131	A	191	ASN	0	0.010	0.014	5.899	0.168	0.168	0.000	0.000	0.000	0.000
132	A	192	ARG	1	1.032	0.994	9.350	-0.338	-0.338	0.000	0.000	0.000	0.000
133	A	193	GLY	0	0.027	0.022	11.810	-0.135	-0.135	0.000	0.000	0.000	0.000
134	A	194	PHE	0	0.036	-0.001	11.075	-0.072	-0.072	0.000	0.000	0.000	0.000
135	A	195	LEU	0	0.046	0.028	11.082	-0.085	-0.085	0.000	0.000	0.000	0.000
136	A	196	ARG	1	0.916	0.954	13.221	-0.406	-0.406	0.000	0.000	0.000	0.000
137	A	197	GLN	0	0.009	0.002	16.419	0.011	0.011	0.000	0.000	0.000	0.000
138	A	198	LEU	0	0.033	0.024	13.206	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	199	LEU	0	0.021	0.012	15.921	-0.026	-0.026	0.000	0.000	0.000	0.000
140	A	200	ALA	0	-0.013	-0.002	18.697	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	201	LEU	0	-0.044	-0.013	20.456	0.020	0.020	0.000	0.000	0.000	0.000
142	A	202	ASP	-1	-0.770	-0.863	19.721	-0.275	-0.275	0.000	0.000	0.000	0.000
143	A	203	ARG	1	0.939	0.967	21.701	0.109	0.109	0.000	0.000	0.000	0.000
144	A	204	ARG	1	0.909	0.951	23.267	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	205	LEU	0	-0.015	-0.010	23.065	0.004	0.004	0.000	0.000	0.000	0.000
146	A	206	ARG	1	0.804	0.863	22.327	0.238	0.238	0.000	0.000	0.000	0.000
147	A	207	GLN	0	-0.024	-0.002	27.250	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	208	GLY	0	0.025	0.031	29.511	0.005	0.005	0.000	0.000	0.000	0.000
149	A	209	LEU	0	-0.027	-0.019	31.445	0.010	0.010	0.000	0.000	0.000	0.000
150	A	210	GLU	-1	-0.987	-0.986	33.669	-0.032	-0.032	0.000	0.000	0.000	0.000

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