FMO DATABASE

FMODB ID: K31J3

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	OptHSide
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	-1234605.119825
FMO2-HF: Nuclear repulsion	1181058.630205
FMO2-HF: Total energy	-53546.48962
FMO2-MP2: Total energy	-53704.801863

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.
-37.801	-34.077	16.206	-9.13	-10.798	-6.0715321659188E-18

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 : 0.083 / q_NPA : 0.049

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	0.061	0.023	2.937	-5.394	-2.723	0.277	-1.279	-1.668	0.007
4	A	15	GLU	-1	-0.740	-0.853	2.248	-14.138	-11.520	7.750	-4.702	-5.666	-0.042
5	A	16	ARG	1	0.934	0.955	1.870	-16.189	-18.285	8.155	-2.993	-3.065	0.036
6	A	17	TYR	0	-0.012	0.007	5.735	0.014	0.014	0.000	0.000	0.000	0.000
7	A	18	ILE	0	0.030	0.001	5.956	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	19	VAL	0	-0.018	-0.011	7.599	0.076	0.076	0.000	0.000	0.000	0.000
9	A	20	SER	0	-0.040	-0.028	9.675	0.056	0.056	0.000	0.000	0.000	0.000
10	A	21	ARG	1	0.903	0.947	11.585	-0.256	-0.256	0.000	0.000	0.000	0.000
11	A	22	LEU	0	0.003	0.005	11.420	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	23	ARG	1	0.879	0.930	12.456	-0.275	-0.275	0.000	0.000	0.000	0.000
13	A	24	ASP	-1	-0.828	-0.891	15.671	0.270	0.270	0.000	0.000	0.000	0.000
14	A	25	LYS	1	0.746	0.865	17.285	-0.088	-0.088	0.000	0.000	0.000	0.000
15	A	26	GLY	0	0.028	0.008	19.202	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	27	PHE	0	-0.039	-0.022	16.022	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	28	ALA	0	0.011	0.021	17.409	0.038	0.038	0.000	0.000	0.000	0.000
18	A	29	VAL	0	-0.037	-0.033	11.031	-0.044	-0.044	0.000	0.000	0.000	0.000
19	A	30	ILE	0	0.008	0.015	11.637	0.120	0.120	0.000	0.000	0.000	0.000
20	A	31	ARG	1	0.834	0.886	3.167	-0.048	0.408	0.025	-0.145	-0.336	-0.001
21	A	32	ALA	0	0.000	0.033	7.245	0.071	0.071	0.000	0.000	0.000	0.000
22	A	33	PRO	0	0.099	0.038	8.812	-0.053	-0.053	0.000	0.000	0.000	0.000
23	A	34	ALA	0	-0.063	-0.058	11.793	0.108	0.108	0.000	0.000	0.000	0.000
24	A	35	SER	0	0.119	0.059	9.183	0.014	0.014	0.000	0.000	0.000	0.000
25	A	36	GLY	0	-0.006	0.016	10.676	-0.082	-0.082	0.000	0.000	0.000	0.000
26	A	37	SER	0	-0.011	-0.050	11.335	0.095	0.095	0.000	0.000	0.000	0.000
27	A	38	LYS	1	0.937	1.014	14.505	0.228	0.228	0.000	0.000	0.000	0.000
28	A	39	ARG	1	0.999	0.982	15.962	0.347	0.347	0.000	0.000	0.000	0.000
29	A	40	LYS	1	0.842	0.910	8.670	1.205	1.205	0.000	0.000	0.000	0.000
30	A	41	ASP	-1	-0.861	-0.907	11.482	-1.242	-1.242	0.000	0.000	0.000	0.000
31	A	42	HIS	0	0.091	0.046	12.788	-0.063	-0.063	0.000	0.000	0.000	0.000
32	A	43	VAL	0	-0.096	-0.042	12.101	0.122	0.122	0.000	0.000	0.000	0.000
33	A	44	PRO	0	0.042	0.027	11.224	-0.147	-0.147	0.000	0.000	0.000	0.000
34	A	45	ASP	-1	-0.841	-0.906	5.922	-2.827	-2.827	0.000	0.000	0.000	0.000
35	A	46	ILE	0	-0.080	-0.047	6.130	0.138	0.138	0.000	0.000	0.000	0.000
36	A	47	ILE	0	0.021	0.025	9.374	0.058	0.058	0.000	0.000	0.000	0.000
37	A	48	ALA	0	-0.014	-0.020	12.958	0.079	0.079	0.000	0.000	0.000	0.000
38	A	49	LEU	0	0.011	0.008	14.799	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	50	LYS	1	0.858	0.915	18.503	0.051	0.051	0.000	0.000	0.000	0.000
40	A	51	SER	0	0.027	0.011	21.203	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	52	GLY	0	0.043	0.033	24.046	0.000	0.000	0.000	0.000	0.000	0.000
42	A	53	VAL	0	-0.028	0.003	20.956	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	54	ILE	0	0.014	0.003	18.430	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	55	ILE	0	-0.038	-0.017	14.811	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	56	LEU	0	-0.017	-0.004	13.849	-0.038	-0.038	0.000	0.000	0.000	0.000
46	A	57	ILE	0	-0.008	-0.021	9.369	0.035	0.035	0.000	0.000	0.000	0.000
47	A	58	GLU	-1	-0.778	-0.865	8.963	-1.708	-1.708	0.000	0.000	0.000	0.000
48	A	59	VAL	0	-0.054	-0.046	4.189	0.168	0.243	-0.001	-0.011	-0.063	0.000
49	A	60	LYS	1	0.852	0.925	5.891	1.737	1.737	0.000	0.000	0.000	0.000
50	A	61	SER	0	-0.013	-0.006	5.777	0.637	0.637	0.000	0.000	0.000	0.000
51	A	62	ARG	1	0.904	0.940	7.448	0.581	0.581	0.000	0.000	0.000	0.000
52	A	63	LYS	1	0.890	0.936	8.072	-0.629	-0.629	0.000	0.000	0.000	0.000
53	A	64	ASN	0	0.006	0.003	13.511	0.020	0.020	0.000	0.000	0.000	0.000
54	A	65	GLY	0	0.080	0.044	17.027	0.010	0.010	0.000	0.000	0.000	0.000
55	A	66	GLN	0	0.038	0.010	18.526	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	67	LYS	1	0.926	0.985	19.782	0.208	0.208	0.000	0.000	0.000	0.000
57	A	68	ILE	0	-0.050	-0.018	13.333	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	69	TYR	0	0.041	0.013	15.865	0.006	0.006	0.000	0.000	0.000	0.000
59	A	70	ILE	0	-0.044	-0.032	12.798	-0.084	-0.084	0.000	0.000	0.000	0.000
60	A	71	GLU	-1	-0.774	-0.888	15.132	-0.452	-0.452	0.000	0.000	0.000	0.000
61	A	72	LYS	1	0.931	0.944	17.065	0.269	0.269	0.000	0.000	0.000	0.000
62	A	73	GLU	-1	-0.937	-0.971	19.530	-0.362	-0.362	0.000	0.000	0.000	0.000
63	A	74	GLN	0	-0.057	-0.030	10.758	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	75	ALA	0	-0.060	-0.036	15.975	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	76	GLU	-1	-0.797	-0.879	17.158	-0.300	-0.300	0.000	0.000	0.000	0.000
66	A	77	GLY	0	0.027	0.018	18.301	0.031	0.031	0.000	0.000	0.000	0.000
67	A	78	ILE	0	-0.039	-0.015	13.036	0.046	0.046	0.000	0.000	0.000	0.000
68	A	79	ARG	1	0.921	0.972	16.497	0.394	0.394	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.834	-0.931	19.390	-0.220	-0.220	0.000	0.000	0.000	0.000
70	A	81	PHE	0	-0.007	-0.006	16.459	0.029	0.029	0.000	0.000	0.000	0.000
71	A	82	ALA	0	0.006	0.004	18.090	0.030	0.030	0.000	0.000	0.000	0.000
72	A	83	LYS	1	0.881	0.960	19.727	0.269	0.269	0.000	0.000	0.000	0.000
73	A	84	ARG	1	0.853	0.935	22.383	0.233	0.233	0.000	0.000	0.000	0.000
74	A	85	SER	0	-0.028	-0.036	19.961	0.019	0.019	0.000	0.000	0.000	0.000
75	A	86	GLY	0	0.021	0.023	22.094	0.022	0.022	0.000	0.000	0.000	0.000
76	A	87	GLY	0	-0.026	-0.010	19.722	0.018	0.018	0.000	0.000	0.000	0.000
77	A	88	GLU	-1	-0.800	-0.884	19.450	-0.218	-0.218	0.000	0.000	0.000	0.000
78	A	89	LEU	0	0.025	0.022	14.014	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	90	PHE	0	-0.027	-0.024	13.671	0.059	0.059	0.000	0.000	0.000	0.000
80	A	91	LEU	0	0.004	0.007	11.051	-0.128	-0.128	0.000	0.000	0.000	0.000
81	A	92	GLY	0	0.011	-0.009	9.325	0.149	0.149	0.000	0.000	0.000	0.000
82	A	93	VAL	0	-0.013	-0.015	8.491	-0.258	-0.258	0.000	0.000	0.000	0.000
83	A	94	LYS	1	0.861	0.932	6.958	-0.446	-0.446	0.000	0.000	0.000	0.000
84	A	95	LEU	0	0.056	0.023	8.818	0.071	0.071	0.000	0.000	0.000	0.000
85	A	96	PRO	0	-0.004	-0.018	11.520	0.156	0.156	0.000	0.000	0.000	0.000
86	A	97	LYS	1	0.948	0.963	13.173	-0.133	-0.133	0.000	0.000	0.000	0.000
87	A	98	MET	0	0.047	0.056	13.291	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	99	LEU	0	-0.058	-0.024	7.967	0.054	0.054	0.000	0.000	0.000	0.000
89	A	100	ARG	1	0.838	0.916	11.385	0.025	0.025	0.000	0.000	0.000	0.000
90	A	101	PHE	0	0.027	0.020	9.416	-0.124	-0.124	0.000	0.000	0.000	0.000
91	A	102	ILE	0	0.026	0.030	13.749	0.070	0.070	0.000	0.000	0.000	0.000
92	A	103	LYS	1	0.921	0.957	15.751	0.146	0.146	0.000	0.000	0.000	0.000
93	A	104	PHE	0	0.042	0.004	13.894	0.012	0.012	0.000	0.000	0.000	0.000
94	A	105	ASP	-1	-0.911	-0.963	17.416	-0.282	-0.282	0.000	0.000	0.000	0.000
95	A	106	MET	0	-0.063	-0.026	19.344	0.031	0.031	0.000	0.000	0.000	0.000
96	A	107	LEU	0	-0.046	0.000	15.615	0.015	0.015	0.000	0.000	0.000	0.000
97	A	108	ARG	1	0.937	0.957	20.103	0.208	0.208	0.000	0.000	0.000	0.000
98	A	109	GLN	0	-0.042	-0.031	22.766	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	110	THR	0	-0.053	-0.042	22.276	0.010	0.010	0.000	0.000	0.000	0.000
100	A	111	GLU	-1	-0.862	-0.941	25.100	-0.194	-0.194	0.000	0.000	0.000	0.000
101	A	112	GLY	0	-0.029	-0.014	25.940	0.002	0.002	0.000	0.000	0.000	0.000
102	A	113	GLY	0	0.037	0.027	25.011	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	114	ASN	0	-0.029	-0.001	19.596	-0.049	-0.049	0.000	0.000	0.000	0.000
104	A	115	TYR	0	-0.018	-0.018	18.672	0.032	0.032	0.000	0.000	0.000	0.000
105	A	116	ALA	0	-0.021	-0.014	18.491	-0.039	-0.039	0.000	0.000	0.000	0.000
106	A	117	ILE	0	-0.002	0.007	16.755	0.014	0.014	0.000	0.000	0.000	0.000
107	A	118	ASP	-1	-0.778	-0.856	18.914	-0.183	-0.183	0.000	0.000	0.000	0.000
108	A	119	LEU	0	-0.019	-0.012	17.423	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	120	GLU	-1	-0.813	-0.919	18.785	-0.100	-0.100	0.000	0.000	0.000	0.000
110	A	121	THR	0	-0.054	-0.061	19.915	0.011	0.011	0.000	0.000	0.000	0.000
111	A	122	VAL	0	-0.049	-0.036	14.175	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	123	GLU	-1	-0.944	-0.972	16.920	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	124	LYS	1	0.909	0.967	18.397	0.101	0.101	0.000	0.000	0.000	0.000
114	A	125	GLY	0	-0.003	0.000	17.558	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	126	MET	0	-0.056	-0.020	16.690	0.019	0.019	0.000	0.000	0.000	0.000
116	A	127	GLU	-1	-0.806	-0.897	15.048	0.032	0.032	0.000	0.000	0.000	0.000
117	A	128	LEU	0	0.017	-0.004	11.191	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	129	GLU	-1	-0.782	-0.888	14.532	0.044	0.044	0.000	0.000	0.000	0.000
119	A	130	ASP	-1	-0.828	-0.917	17.947	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	131	LEU	0	-0.069	-0.020	14.057	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	132	VAL	0	0.046	0.006	16.260	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	133	ARG	1	0.921	0.968	18.642	0.003	0.003	0.000	0.000	0.000	0.000
123	A	134	TYR	0	-0.033	-0.025	20.092	0.006	0.006	0.000	0.000	0.000	0.000
124	A	135	VAL	0	0.010	0.000	17.706	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	136	GLU	-1	-0.815	-0.903	21.066	-0.033	-0.033	0.000	0.000	0.000	0.000
126	A	137	SER	0	-0.059	-0.025	23.881	0.005	0.005	0.000	0.000	0.000	0.000
127	A	138	LYS	1	0.868	0.919	22.096	0.178	0.178	0.000	0.000	0.000	0.000
128	A	139	ILE	0	-0.016	0.001	22.568	0.000	0.000	0.000	0.000	0.000	0.000
129	A	140	SER	0	-0.003	-0.014	26.452	0.007	0.007	0.000	0.000	0.000	0.000
130	A	141	ARG	1	0.944	0.972	28.050	0.100	0.100	0.000	0.000	0.000	0.000
131	A	142	THR	0	-0.080	-0.046	27.804	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	143	LEU	0	-0.046	-0.021	30.218	0.003	0.003	0.000	0.000	0.000	0.000
133	A	144	ASP	-1	-0.923	-0.933	32.919	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	145	SER	0	-0.077	-0.029	35.104	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	146	PHE	0	-0.001	-0.006	38.533	0.001	0.001	0.000	0.000	0.000	0.000
136	A	147	LEU	0	0.007	0.009	40.982	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)