FMO DATABASE

FMODB ID: Q19ZY

Calculation Name: 2EO0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EO0

Chain ID: A

ChEMBL ID:

UniProt ID: F9VND5

Base Structure: X-ray

Registration Date: 2023-06-21

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	136
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1233919.691866
FMO2-HF: Nuclear repulsion	1180374.798193
FMO2-HF: Total energy	-53544.893673
FMO2-MP2: Total energy	-53703.349654

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:12:SER)

Summations of interaction energy for fragment #1(A:12:SER)

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.
-47.578	-41.122	13.537	-10.102	-9.889	-0.054

Interaction energy analysis for fragmet #1(A:12:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.007

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	14	VAL	0	0.085	0.035	3.045	-5.934	-3.078	0.273	-1.449	-1.680	0.011
4	A	15	GLU	-1	-0.773	-0.883	1.867	-24.586	-23.126	11.507	-7.090	-5.877	-0.081
5	A	16	ARG	1	0.915	0.951	2.308	-11.505	-9.773	1.751	-1.465	-2.017	0.016
6	A	17	TYR	0	-0.007	0.002	5.752	-0.287	-0.287	0.000	0.000	0.000	0.000
7	A	18	ILE	0	0.038	0.006	6.152	-0.177	-0.177	0.000	0.000	0.000	0.000
8	A	19	VAL	0	-0.030	-0.016	7.176	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	20	SER	0	-0.023	-0.013	9.694	-0.074	-0.074	0.000	0.000	0.000	0.000
10	A	21	ARG	1	0.904	0.964	11.813	-0.493	-0.493	0.000	0.000	0.000	0.000
11	A	22	LEU	0	0.021	0.015	11.775	-0.052	-0.052	0.000	0.000	0.000	0.000
12	A	23	ARG	1	0.883	0.919	11.753	-0.498	-0.498	0.000	0.000	0.000	0.000
13	A	24	ASP	-1	-0.846	-0.914	15.689	0.408	0.408	0.000	0.000	0.000	0.000
14	A	25	LYS	1	0.854	0.935	17.388	-0.249	-0.249	0.000	0.000	0.000	0.000
15	A	26	GLY	0	0.024	0.016	19.260	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	27	PHE	0	-0.031	-0.015	16.021	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	28	ALA	0	0.010	0.020	17.425	0.041	0.041	0.000	0.000	0.000	0.000
18	A	29	VAL	0	-0.028	-0.024	10.976	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	30	ILE	0	-0.001	0.016	11.647	0.119	0.119	0.000	0.000	0.000	0.000
20	A	31	ARG	1	0.949	0.976	3.609	-1.933	-1.597	0.007	-0.091	-0.252	0.000
21	A	32	ALA	0	0.051	0.092	7.259	0.045	0.045	0.000	0.000	0.000	0.000
22	A	33	PRO	0	0.100	-0.021	8.805	-0.078	-0.078	0.000	0.000	0.000	0.000
23	A	34	ALA	0	-0.072	-0.061	12.059	0.092	0.092	0.000	0.000	0.000	0.000
24	A	35	SER	0	0.084	0.043	9.396	-0.131	-0.131	0.000	0.000	0.000	0.000
25	A	36	GLY	0	-0.018	0.013	11.088	-0.067	-0.067	0.000	0.000	0.000	0.000
26	A	37	SER	0	-0.008	-0.051	12.389	0.056	0.056	0.000	0.000	0.000	0.000
27	A	38	LYS	1	0.935	1.019	14.310	0.202	0.202	0.000	0.000	0.000	0.000
28	A	39	ARG	1	1.000	0.978	15.916	0.324	0.324	0.000	0.000	0.000	0.000
29	A	40	LYS	1	0.927	0.959	8.576	1.094	1.094	0.000	0.000	0.000	0.000
30	A	41	ASP	-1	-0.887	-0.926	11.665	-1.194	-1.194	0.000	0.000	0.000	0.000
31	A	42	HIS	0	0.019	0.013	13.064	-0.051	-0.051	0.000	0.000	0.000	0.000
32	A	43	VAL	0	-0.128	-0.055	10.993	0.137	0.137	0.000	0.000	0.000	0.000
33	A	44	PRO	0	0.025	0.012	11.222	-0.133	-0.133	0.000	0.000	0.000	0.000
34	A	45	ASP	-1	-0.798	-0.880	5.879	-2.577	-2.577	0.000	0.000	0.000	0.000
35	A	46	ILE	0	-0.107	-0.059	6.294	0.273	0.273	0.000	0.000	0.000	0.000
36	A	47	ILE	0	0.011	0.016	9.386	0.029	0.029	0.000	0.000	0.000	0.000
37	A	48	ALA	0	-0.005	-0.018	12.969	0.089	0.089	0.000	0.000	0.000	0.000
38	A	49	LEU	0	0.006	0.002	14.815	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	50	LYS	1	0.870	0.919	18.518	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	51	SER	0	0.032	0.012	21.220	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	52	GLY	0	0.040	0.034	24.058	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	53	VAL	0	-0.010	0.010	20.797	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	54	ILE	0	0.000	0.007	18.308	0.006	0.006	0.000	0.000	0.000	0.000
44	A	55	ILE	0	-0.039	-0.018	15.081	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	56	LEU	0	-0.020	-0.012	13.737	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	57	ILE	0	-0.004	-0.018	8.991	0.045	0.045	0.000	0.000	0.000	0.000
47	A	58	GLU	-1	-0.827	-0.895	8.706	-1.774	-1.774	0.000	0.000	0.000	0.000
48	A	59	VAL	0	-0.060	-0.043	4.318	0.437	0.509	-0.001	-0.007	-0.063	0.000
49	A	60	LYS	1	0.936	0.975	5.677	0.957	0.957	0.000	0.000	0.000	0.000
50	A	61	SER	0	-0.037	-0.011	5.570	0.642	0.642	0.000	0.000	0.000	0.000
51	A	62	ARG	1	0.905	0.937	7.375	0.629	0.629	0.000	0.000	0.000	0.000
52	A	63	LYS	1	0.882	0.923	9.022	-0.377	-0.377	0.000	0.000	0.000	0.000
53	A	64	ASN	0	0.034	0.020	13.320	0.039	0.039	0.000	0.000	0.000	0.000
54	A	65	GLY	0	0.052	0.023	16.867	0.020	0.020	0.000	0.000	0.000	0.000
55	A	66	GLN	0	0.017	0.007	18.445	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	67	LYS	1	0.937	0.983	19.818	0.191	0.191	0.000	0.000	0.000	0.000
57	A	68	ILE	0	-0.028	0.002	13.365	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	69	TYR	0	0.033	0.002	15.951	0.013	0.013	0.000	0.000	0.000	0.000
59	A	70	ILE	0	-0.052	-0.038	12.955	-0.098	-0.098	0.000	0.000	0.000	0.000
60	A	71	GLU	-1	-0.762	-0.869	15.291	-0.466	-0.466	0.000	0.000	0.000	0.000
61	A	72	LYS	1	0.953	0.960	17.230	0.264	0.264	0.000	0.000	0.000	0.000
62	A	73	GLU	-1	-0.933	-0.975	19.822	-0.365	-0.365	0.000	0.000	0.000	0.000
63	A	74	GLN	0	0.012	0.004	11.466	-0.045	-0.045	0.000	0.000	0.000	0.000
64	A	75	ALA	0	-0.061	-0.037	15.967	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	76	GLU	-1	-0.856	-0.941	17.097	-0.277	-0.277	0.000	0.000	0.000	0.000
66	A	77	GLY	0	0.042	0.028	18.316	0.033	0.033	0.000	0.000	0.000	0.000
67	A	78	ILE	0	-0.036	-0.015	12.823	0.046	0.046	0.000	0.000	0.000	0.000
68	A	79	ARG	1	0.921	0.974	16.234	0.368	0.368	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.907	-0.951	19.139	-0.194	-0.194	0.000	0.000	0.000	0.000
70	A	81	PHE	0	-0.016	-0.013	16.577	0.030	0.030	0.000	0.000	0.000	0.000
71	A	82	ALA	0	-0.004	-0.016	17.975	0.033	0.033	0.000	0.000	0.000	0.000
72	A	83	LYS	1	0.940	0.980	19.522	0.218	0.218	0.000	0.000	0.000	0.000
73	A	84	ARG	1	0.882	0.943	22.342	0.194	0.194	0.000	0.000	0.000	0.000
74	A	85	SER	0	-0.051	-0.018	20.092	0.023	0.023	0.000	0.000	0.000	0.000
75	A	86	GLY	0	0.043	0.026	22.100	0.022	0.022	0.000	0.000	0.000	0.000
76	A	87	GLY	0	-0.030	-0.017	19.611	0.019	0.019	0.000	0.000	0.000	0.000
77	A	88	GLU	-1	-0.817	-0.872	19.298	-0.155	-0.155	0.000	0.000	0.000	0.000
78	A	89	LEU	0	0.014	0.017	13.825	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	90	PHE	0	-0.045	-0.028	13.599	0.051	0.051	0.000	0.000	0.000	0.000
80	A	91	LEU	0	0.001	0.005	10.863	-0.119	-0.119	0.000	0.000	0.000	0.000
81	A	92	GLY	0	0.008	-0.011	9.386	0.155	0.155	0.000	0.000	0.000	0.000
82	A	93	VAL	0	-0.008	-0.011	8.500	-0.255	-0.255	0.000	0.000	0.000	0.000
83	A	94	LYS	1	0.855	0.941	7.153	-0.576	-0.576	0.000	0.000	0.000	0.000
84	A	95	LEU	0	0.067	0.026	9.004	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	96	PRO	0	-0.044	-0.039	11.733	0.180	0.180	0.000	0.000	0.000	0.000
86	A	97	LYS	1	0.965	0.965	13.217	-0.120	-0.120	0.000	0.000	0.000	0.000
87	A	98	MET	0	0.036	0.037	13.566	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	99	LEU	0	-0.027	-0.008	8.211	0.072	0.072	0.000	0.000	0.000	0.000
89	A	100	ARG	1	0.928	0.984	11.615	-0.078	-0.078	0.000	0.000	0.000	0.000
90	A	101	PHE	0	0.030	0.023	9.651	-0.092	-0.092	0.000	0.000	0.000	0.000
91	A	102	ILE	0	0.027	0.030	13.855	0.058	0.058	0.000	0.000	0.000	0.000
92	A	103	LYS	1	0.970	0.985	15.746	0.084	0.084	0.000	0.000	0.000	0.000
93	A	104	PHE	0	0.052	0.005	13.276	0.009	0.009	0.000	0.000	0.000	0.000
94	A	105	ASP	-1	-0.912	-0.956	17.311	-0.231	-0.231	0.000	0.000	0.000	0.000
95	A	106	MET	0	-0.092	-0.042	19.343	0.025	0.025	0.000	0.000	0.000	0.000
96	A	107	LEU	0	-0.051	-0.005	15.571	0.011	0.011	0.000	0.000	0.000	0.000
97	A	108	ARG	1	0.951	0.968	19.976	0.179	0.179	0.000	0.000	0.000	0.000
98	A	109	GLN	0	-0.031	-0.023	22.640	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	110	THR	0	-0.061	-0.046	22.310	0.009	0.009	0.000	0.000	0.000	0.000
100	A	111	GLU	-1	-0.870	-0.942	25.166	-0.187	-0.187	0.000	0.000	0.000	0.000
101	A	112	GLY	0	-0.015	-0.011	26.044	0.001	0.001	0.000	0.000	0.000	0.000
102	A	113	GLY	0	0.028	0.024	25.179	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	114	ASN	0	-0.019	-0.009	19.637	-0.055	-0.055	0.000	0.000	0.000	0.000
104	A	115	TYR	0	-0.007	0.019	18.592	0.039	0.039	0.000	0.000	0.000	0.000
105	A	116	ALA	0	-0.025	-0.021	18.432	-0.044	-0.044	0.000	0.000	0.000	0.000
106	A	117	ILE	0	0.009	0.013	16.568	0.019	0.019	0.000	0.000	0.000	0.000
107	A	118	ASP	-1	-0.788	-0.848	18.856	-0.158	-0.158	0.000	0.000	0.000	0.000
108	A	119	LEU	0	-0.034	-0.003	17.645	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	120	GLU	-1	-0.780	-0.907	18.825	-0.084	-0.084	0.000	0.000	0.000	0.000
110	A	121	THR	0	-0.080	-0.086	20.166	0.015	0.015	0.000	0.000	0.000	0.000
111	A	122	VAL	0	-0.038	-0.026	14.247	0.002	0.002	0.000	0.000	0.000	0.000
112	A	123	GLU	-1	-0.950	-0.975	17.058	0.022	0.022	0.000	0.000	0.000	0.000
113	A	124	LYS	1	0.905	0.961	18.553	0.072	0.072	0.000	0.000	0.000	0.000
114	A	125	GLY	0	-0.015	-0.007	17.687	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	126	MET	0	-0.071	0.024	16.859	0.017	0.017	0.000	0.000	0.000	0.000
116	A	127	GLU	-1	-0.901	-0.975	15.307	0.167	0.167	0.000	0.000	0.000	0.000
117	A	128	LEU	0	0.001	-0.009	11.540	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	129	GLU	-1	-0.850	-0.949	14.792	0.166	0.166	0.000	0.000	0.000	0.000
119	A	130	ASP	-1	-0.803	-0.884	18.222	0.044	0.044	0.000	0.000	0.000	0.000
120	A	131	LEU	0	-0.032	-0.029	13.723	-0.033	-0.033	0.000	0.000	0.000	0.000
121	A	132	VAL	0	-0.049	-0.057	16.538	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	133	ARG	1	0.967	0.983	18.839	-0.080	-0.080	0.000	0.000	0.000	0.000
123	A	134	TYR	0	-0.077	-0.084	19.996	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	135	VAL	0	0.004	-0.010	17.811	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	136	GLU	-1	-0.826	-0.920	21.180	0.047	0.047	0.000	0.000	0.000	0.000
126	A	137	SER	0	-0.073	-0.026	24.032	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	138	LYS	1	0.888	0.941	22.488	0.101	0.101	0.000	0.000	0.000	0.000
128	A	139	ILE	0	-0.015	0.001	22.939	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	140	SER	0	0.006	-0.010	26.540	0.002	0.002	0.000	0.000	0.000	0.000
130	A	141	ARG	1	0.937	0.972	28.501	0.052	0.052	0.000	0.000	0.000	0.000
131	A	142	THR	0	-0.087	-0.041	27.812	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	143	LEU	0	-0.050	-0.027	30.101	0.001	0.001	0.000	0.000	0.000	0.000
133	A	144	ASP	-1	-0.908	-0.928	32.992	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	145	SER	0	-0.080	-0.025	35.185	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	146	PHE	0	-0.007	-0.006	38.595	0.001	0.001	0.000	0.000	0.000	0.000
136	A	147	LEU	0	0.003	0.001	41.047	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:SER)