FMO DATABASE

FMODB ID: N18QQ

Calculation Name: 2EEY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EEY

Chain ID: A

ChEMBL ID:

UniProt ID: Q5L3F4

Base Structure: X-ray

Registration Date: 2023-03-13

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	160
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1376292.455562
FMO2-HF: Nuclear repulsion	1314159.669155
FMO2-HF: Total energy	-62132.786407
FMO2-MP2: Total energy	-62307.580797

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-3.729	-1.668	-0.031	-1.13	-0.899	0

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.024

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].
3	A	4	PHE	0	0.009	0.022	3.808	0.814	2.875	-0.031	-1.130	-0.899
4	A	5	THR	0	0.010	-0.002	6.870	0.055	0.055	0.000	0.000	0.000
5	A	6	HIS	0	-0.011	-0.013	8.954	-0.175	-0.175	0.000	0.000	0.000
6	A	7	PHE	0	0.033	0.016	11.060	-0.111	-0.111	0.000	0.000	0.000
7	A	8	ASN	0	0.000	-0.004	12.494	0.076	0.076	0.000	0.000	0.000
8	A	9	GLU	-1	-0.892	-0.956	14.703	0.230	0.230	0.000	0.000	0.000
9	A	10	GLN	0	-0.038	-0.018	16.129	-0.045	-0.045	0.000	0.000	0.000
10	A	11	GLY	0	0.000	0.014	14.993	-0.042	-0.042	0.000	0.000	0.000
11	A	12	ARG	1	0.923	0.952	16.079	-0.028	-0.028	0.000	0.000	0.000
12	A	13	ALA	0	-0.003	0.002	16.196	0.044	0.044	0.000	0.000	0.000
13	A	14	LYS	1	0.950	0.980	12.665	-0.628	-0.628	0.000	0.000	0.000
14	A	15	MET	0	0.041	0.027	15.970	0.034	0.034	0.000	0.000	0.000
15	A	16	VAL	0	-0.067	-0.042	11.743	0.023	0.023	0.000	0.000	0.000
16	A	17	ASP	-1	-0.790	-0.866	14.855	0.509	0.509	0.000	0.000	0.000
17	A	18	ILE	0	-0.084	-0.056	15.051	0.125	0.125	0.000	0.000	0.000
18	A	19	THR	0	-0.012	-0.018	17.110	-0.030	-0.030	0.000	0.000	0.000
19	A	20	HIS	0	0.018	0.004	17.375	0.001	0.001	0.000	0.000	0.000
20	A	21	LYS	1	0.792	0.909	13.418	-0.914	-0.914	0.000	0.000	0.000
21	A	22	GLU	-1	-0.845	-0.908	17.835	0.464	0.464	0.000	0.000	0.000
22	A	23	ASP	-1	-0.882	-0.939	19.962	0.411	0.411	0.000	0.000	0.000
23	A	24	THR	0	-0.058	-0.054	19.941	-0.026	-0.026	0.000	0.000	0.000
24	A	25	VAL	0	-0.018	-0.023	22.401	-0.006	-0.006	0.000	0.000	0.000
25	A	26	ARG	1	0.862	0.940	15.489	-0.563	-0.563	0.000	0.000	0.000
26	A	27	VAL	0	0.005	-0.003	20.188	-0.036	-0.036	0.000	0.000	0.000
27	A	28	ALA	0	-0.022	0.007	18.543	0.030	0.030	0.000	0.000	0.000
28	A	29	VAL	0	0.051	0.032	19.738	-0.015	-0.015	0.000	0.000	0.000
29	A	30	ALA	0	-0.018	0.001	19.920	-0.008	-0.008	0.000	0.000	0.000
30	A	31	GLN	0	0.022	0.015	21.244	-0.009	-0.009	0.000	0.000	0.000
31	A	32	THR	0	0.021	-0.009	22.540	-0.017	-0.017	0.000	0.000	0.000
32	A	33	SER	0	-0.027	-0.007	25.144	0.004	0.004	0.000	0.000	0.000
33	A	34	VAL	0	0.052	0.030	28.618	-0.006	-0.006	0.000	0.000	0.000
34	A	35	THR	0	-0.010	0.011	31.057	0.005	0.005	0.000	0.000	0.000
35	A	36	VAL	0	-0.023	-0.019	33.484	-0.001	-0.001	0.000	0.000	0.000
36	A	37	SER	0	0.065	0.037	37.074	-0.001	-0.001	0.000	0.000	0.000
37	A	38	ARG	1	0.954	0.942	40.468	0.040	0.040	0.000	0.000	0.000
38	A	39	GLU	-1	-0.852	-0.920	43.070	-0.029	-0.029	0.000	0.000	0.000
39	A	40	ILE	0	0.006	-0.011	39.146	0.004	0.004	0.000	0.000	0.000
40	A	41	TYR	0	0.009	0.004	39.663	0.004	0.004	0.000	0.000	0.000
41	A	42	GLU	-1	-0.869	-0.921	41.664	-0.026	-0.026	0.000	0.000	0.000
42	A	43	LYS	1	0.839	0.915	45.113	0.027	0.027	0.000	0.000	0.000
43	A	44	MET	0	-0.024	0.002	37.598	0.001	0.001	0.000	0.000	0.000
44	A	45	THR	0	-0.073	-0.035	41.892	0.003	0.003	0.000	0.000	0.000
45	A	46	SER	0	0.002	0.014	44.304	0.002	0.002	0.000	0.000	0.000
46	A	47	ASN	0	0.065	0.033	47.597	-0.001	-0.001	0.000	0.000	0.000
47	A	48	ALA	0	-0.080	-0.046	49.924	0.001	0.001	0.000	0.000	0.000
48	A	49	ILE	0	-0.027	-0.021	51.685	0.001	0.001	0.000	0.000	0.000
49	A	50	GLU	-1	-0.908	-0.948	47.620	-0.009	-0.009	0.000	0.000	0.000
50	A	51	LYS	1	0.900	0.943	48.534	0.001	0.001	0.000	0.000	0.000
51	A	52	GLY	0	-0.022	0.006	46.208	0.002	0.002	0.000	0.000	0.000
52	A	53	ASP	-1	-0.812	-0.911	41.216	0.009	0.009	0.000	0.000	0.000
53	A	54	VAL	0	0.034	0.002	37.814	0.003	0.003	0.000	0.000	0.000
54	A	55	LEU	0	0.015	0.001	35.832	0.001	0.001	0.000	0.000	0.000
55	A	56	ALA	0	-0.003	0.012	36.750	0.005	0.005	0.000	0.000	0.000
56	A	57	VAL	0	-0.008	-0.006	37.833	0.005	0.005	0.000	0.000	0.000
57	A	58	ALA	0	0.025	0.000	33.638	0.004	0.004	0.000	0.000	0.000
58	A	59	GLN	0	0.007	0.007	33.096	0.000	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.018	-0.011	33.125	0.009	0.009	0.000	0.000	0.000
60	A	61	ALA	0	0.013	0.005	33.028	0.007	0.007	0.000	0.000	0.000
61	A	62	GLY	0	0.035	0.013	29.475	0.005	0.005	0.000	0.000	0.000
62	A	63	VAL	0	-0.010	-0.015	28.799	0.012	0.012	0.000	0.000	0.000
63	A	64	MET	0	-0.082	-0.055	29.931	0.011	0.011	0.000	0.000	0.000
64	A	65	ALA	0	0.024	0.017	27.433	0.007	0.007	0.000	0.000	0.000
65	A	66	ALA	0	0.016	0.012	25.351	0.010	0.010	0.000	0.000	0.000
66	A	67	LYS	1	0.903	0.945	25.535	-0.074	-0.074	0.000	0.000	0.000
67	A	68	LYS	1	0.974	1.007	27.811	-0.062	-0.062	0.000	0.000	0.000
68	A	69	THR	0	0.024	0.009	21.053	-0.010	-0.010	0.000	0.000	0.000
69	A	70	ALA	0	-0.018	-0.019	22.582	-0.003	-0.003	0.000	0.000	0.000
70	A	71	ASP	-1	-0.921	-0.948	23.636	0.104	0.104	0.000	0.000	0.000
71	A	72	LEU	0	-0.067	-0.032	24.253	-0.015	-0.015	0.000	0.000	0.000
72	A	73	ILE	0	-0.025	-0.014	18.001	-0.018	-0.018	0.000	0.000	0.000
73	A	74	PRO	0	0.014	-0.004	19.540	0.031	0.031	0.000	0.000	0.000
74	A	75	MET	0	-0.045	-0.018	16.278	0.018	0.018	0.000	0.000	0.000
75	A	76	CYS	0	-0.027	0.009	17.603	0.065	0.065	0.000	0.000	0.000
76	A	77	HIS	0	0.011	-0.017	15.869	-0.034	-0.034	0.000	0.000	0.000
77	A	78	PRO	0	0.026	0.025	20.584	-0.012	-0.012	0.000	0.000	0.000
78	A	79	LEU	0	-0.001	-0.011	20.128	0.019	0.019	0.000	0.000	0.000
79	A	80	MET	0	-0.004	-0.004	24.585	-0.020	-0.020	0.000	0.000	0.000
80	A	81	LEU	0	-0.041	-0.018	23.883	0.008	0.008	0.000	0.000	0.000
81	A	82	LYS	1	0.927	0.952	27.102	-0.214	-0.214	0.000	0.000	0.000
82	A	83	GLY	0	-0.005	-0.001	27.999	-0.011	-0.011	0.000	0.000	0.000
83	A	84	VAL	0	-0.041	-0.021	27.044	0.013	0.013	0.000	0.000	0.000
84	A	85	ASP	-1	-0.871	-0.923	28.415	0.061	0.061	0.000	0.000	0.000
85	A	86	ILE	0	-0.053	-0.030	28.528	0.004	0.004	0.000	0.000	0.000
86	A	87	ALA	0	0.029	0.031	29.864	-0.001	-0.001	0.000	0.000	0.000
87	A	88	PHE	0	0.028	-0.006	30.752	-0.005	-0.005	0.000	0.000	0.000
88	A	89	ALA	0	0.012	0.004	32.420	0.003	0.003	0.000	0.000	0.000
89	A	90	TRP	0	0.018	0.013	33.510	-0.006	-0.006	0.000	0.000	0.000
90	A	91	GLU	-1	-0.956	-0.982	30.991	-0.042	-0.042	0.000	0.000	0.000
91	A	92	ASN	0	0.046	0.009	34.826	0.001	0.001	0.000	0.000	0.000
92	A	93	ASP	-1	-0.940	-0.942	30.291	-0.103	-0.103	0.000	0.000	0.000
93	A	94	GLY	0	-0.020	-0.027	33.191	-0.007	-0.007	0.000	0.000	0.000
94	A	95	GLU	-1	-0.958	-0.990	36.121	-0.058	-0.058	0.000	0.000	0.000
95	A	96	ALA	0	-0.021	0.002	35.977	0.004	0.004	0.000	0.000	0.000
96	A	97	HIS	0	0.010	0.014	36.622	-0.002	-0.002	0.000	0.000	0.000
97	A	98	LYS	1	0.942	0.964	28.035	0.080	0.080	0.000	0.000	0.000
98	A	99	LEU	0	-0.002	0.007	32.907	0.005	0.005	0.000	0.000	0.000
99	A	100	VAL	0	0.007	-0.002	27.891	-0.004	-0.004	0.000	0.000	0.000
100	A	101	ILE	0	-0.005	-0.009	27.872	0.009	0.009	0.000	0.000	0.000
101	A	102	THR	0	-0.001	-0.011	25.108	-0.007	-0.007	0.000	0.000	0.000
102	A	103	ALA	0	0.014	0.021	24.595	0.006	0.006	0.000	0.000	0.000
103	A	104	THR	0	-0.025	-0.018	23.954	0.011	0.011	0.000	0.000	0.000
104	A	105	VAL	0	0.012	0.017	22.655	-0.003	-0.003	0.000	0.000	0.000
105	A	106	LYS	1	0.949	0.965	23.186	-0.133	-0.133	0.000	0.000	0.000
106	A	107	THR	0	0.060	0.019	21.964	-0.013	-0.013	0.000	0.000	0.000
107	A	108	LYS	1	0.860	0.951	24.151	-0.295	-0.295	0.000	0.000	0.000
108	A	109	GLY	0	0.064	0.038	22.372	-0.018	-0.018	0.000	0.000	0.000
109	A	110	SER	0	0.076	0.059	18.282	0.034	0.034	0.000	0.000	0.000
110	A	111	THR	0	-0.046	-0.032	16.063	0.158	0.158	0.000	0.000	0.000
111	A	112	GLY	0	-0.039	-0.008	15.529	-0.055	-0.055	0.000	0.000	0.000
112	A	113	VAL	0	0.048	0.024	16.750	-0.007	-0.007	0.000	0.000	0.000
113	A	114	GLU	-1	-0.859	-0.962	13.253	0.477	0.477	0.000	0.000	0.000
114	A	115	MET	0	0.023	0.011	15.857	-0.051	-0.051	0.000	0.000	0.000
115	A	116	GLU	-1	-0.835	-0.913	18.162	0.214	0.214	0.000	0.000	0.000
116	A	117	ALA	0	-0.025	-0.012	20.127	-0.027	-0.027	0.000	0.000	0.000
117	A	118	LEU	0	-0.002	-0.021	16.026	-0.028	-0.028	0.000	0.000	0.000
118	A	119	THR	0	-0.009	0.002	20.637	-0.033	-0.033	0.000	0.000	0.000
119	A	120	ALA	0	-0.011	0.005	22.997	-0.014	-0.014	0.000	0.000	0.000
120	A	121	ALA	0	0.009	-0.006	23.579	-0.011	-0.011	0.000	0.000	0.000
121	A	122	SER	0	-0.018	-0.022	22.771	-0.019	-0.019	0.000	0.000	0.000
122	A	123	VAL	0	0.017	0.005	25.486	-0.009	-0.009	0.000	0.000	0.000
123	A	124	CYS	0	-0.033	0.018	28.391	-0.005	-0.005	0.000	0.000	0.000
124	A	125	ALA	0	0.040	0.007	28.207	-0.004	-0.004	0.000	0.000	0.000
125	A	126	LEU	0	-0.012	-0.015	27.802	-0.004	-0.004	0.000	0.000	0.000
126	A	127	THR	0	-0.014	0.004	31.221	0.000	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.003	0.009	33.465	0.000	0.000	0.000	0.000	0.000
128	A	129	TYR	0	-0.014	-0.019	33.288	0.000	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.957	-0.996	35.246	-0.014	-0.014	0.000	0.000	0.000
130	A	131	MET	0	-0.010	-0.006	37.266	0.000	0.000	0.000	0.000	0.000
131	A	132	CYS	0	0.006	0.007	38.708	0.001	0.001	0.000	0.000	0.000
132	A	133	LYS	1	0.965	0.998	38.044	0.023	0.023	0.000	0.000	0.000
133	A	134	ALA	0	-0.083	-0.035	40.100	-0.003	-0.003	0.000	0.000	0.000
134	A	135	LEU	0	-0.023	-0.012	42.935	0.000	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.848	-0.924	39.776	-0.057	-0.057	0.000	0.000	0.000
136	A	137	LYS	1	0.836	0.889	38.500	0.040	0.040	0.000	0.000	0.000
137	A	138	GLY	0	0.004	0.018	36.785	-0.004	-0.004	0.000	0.000	0.000
138	A	139	MET	0	-0.063	0.009	34.514	-0.003	-0.003	0.000	0.000	0.000
139	A	140	VAL	0	0.017	0.013	29.183	-0.004	-0.004	0.000	0.000	0.000
140	A	141	ILE	0	-0.010	-0.003	26.511	0.006	0.006	0.000	0.000	0.000
141	A	142	GLY	0	-0.070	-0.015	24.972	-0.012	-0.012	0.000	0.000	0.000
142	A	143	PRO	0	0.007	-0.015	21.554	-0.002	-0.002	0.000	0.000	0.000
143	A	144	THR	0	0.047	0.027	20.470	0.016	0.016	0.000	0.000	0.000
144	A	145	TYR	0	-0.112	-0.057	17.564	-0.035	-0.035	0.000	0.000	0.000
145	A	146	LEU	0	0.015	0.008	13.892	0.027	0.027	0.000	0.000	0.000
146	A	147	VAL	0	-0.003	-0.015	17.242	-0.036	-0.036	0.000	0.000	0.000
147	A	148	GLU	-1	-0.902	-0.972	17.099	0.114	0.114	0.000	0.000	0.000
148	A	149	LYS	1	0.891	0.957	11.885	-0.618	-0.618	0.000	0.000	0.000
149	A	150	THR	0	0.025	0.011	16.741	0.024	0.024	0.000	0.000	0.000
150	A	151	GLY	0	0.100	0.048	18.048	0.002	0.002	0.000	0.000	0.000
151	A	152	GLY	0	-0.063	-0.061	14.914	0.037	0.037	0.000	0.000	0.000
152	A	153	LYS	1	1.035	1.015	6.549	-3.464	-3.464	0.000	0.000	0.000
153	A	154	SER	0	-0.044	-0.001	9.020	-0.068	-0.068	0.000	0.000	0.000
154	A	155	GLY	0	0.056	0.025	10.749	-0.137	-0.137	0.000	0.000	0.000
155	A	156	HIS	0	-0.107	-0.049	14.161	0.009	0.009	0.000	0.000	0.000
156	A	157	TYR	0	-0.030	-0.003	11.876	-0.043	-0.043	0.000	0.000	0.000
157	A	158	ARG	1	1.027	0.989	14.461	-0.080	-0.080	0.000	0.000	0.000
158	A	159	ARG	1	0.884	0.969	15.395	0.148	0.148	0.000	0.000	0.000
159	A	160	LYS	1	0.960	0.984	13.540	0.261	0.261	0.000	0.000	0.000
160	A	161	THR	0	0.048	0.026	18.808	-0.018	-0.018	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)