FMO DATABASE

FMODB ID: 52Y4Z

Calculation Name: 3EO5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EO5

Chain ID: A

ChEMBL ID:

UniProt ID: P9WG29

Base Structure: X-ray

Registration Date: 2023-06-22

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	170
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1347153.738253
FMO2-HF: Nuclear repulsion	1282954.263115
FMO2-HF: Total energy	-64199.475138
FMO2-MP2: Total energy	-64386.577846

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:192:MET)

Summations of interaction energy for fragment #1(A:192:MET)

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.
-0.532	2.086	0.054	-1.472	-1.199	0.002

Interaction energy analysis for fragmet #1(A:192:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	194	ARG	1	0.945	0.963	3.259	-2.357	0.261	0.054	-1.472	-1.199	0.002
4	A	195	ASN	0	0.046	0.026	6.013	-0.247	-0.247	0.000	0.000	0.000	0.000
5	A	196	ARG	1	1.012	0.999	6.995	1.861	1.861	0.000	0.000	0.000	0.000
6	A	197	ILE	0	-0.019	0.000	9.525	0.208	0.208	0.000	0.000	0.000	0.000
7	A	198	LYS	1	0.867	0.945	10.890	0.866	0.866	0.000	0.000	0.000	0.000
8	A	199	LYS	1	0.954	0.976	13.741	0.393	0.393	0.000	0.000	0.000	0.000
9	A	200	VAL	0	0.036	0.022	17.076	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	201	THR	0	-0.021	-0.002	20.443	0.010	0.010	0.000	0.000	0.000	0.000
11	A	202	GLU	-1	-0.828	-0.887	23.771	-0.265	-0.265	0.000	0.000	0.000	0.000
12	A	203	ARG	1	0.830	0.879	26.579	0.160	0.160	0.000	0.000	0.000	0.000
13	A	204	LEU	0	-0.015	-0.008	28.190	0.001	0.001	0.000	0.000	0.000	0.000
14	A	205	PRO	0	0.047	0.016	32.107	0.006	0.006	0.000	0.000	0.000	0.000
15	A	206	LEU	0	-0.018	0.001	34.598	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	207	PRO	0	0.009	0.002	36.416	0.004	0.004	0.000	0.000	0.000	0.000
17	A	208	PRO	0	0.011	0.005	39.388	0.000	0.000	0.000	0.000	0.000	0.000
18	A	209	ASN	0	-0.016	-0.001	41.070	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	210	ALA	0	0.030	0.017	43.698	0.002	0.002	0.000	0.000	0.000	0.000
20	A	211	ARG	1	0.871	0.935	46.797	0.053	0.053	0.000	0.000	0.000	0.000
21	A	212	ARG	1	0.849	0.904	48.343	0.052	0.052	0.000	0.000	0.000	0.000
22	A	213	VAL	0	-0.024	-0.013	51.812	0.001	0.001	0.000	0.000	0.000	0.000
23	A	214	GLU	-1	-0.864	-0.916	55.619	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	215	ASP	-1	-0.756	-0.868	58.180	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	216	PRO	0	0.026	0.014	60.466	0.000	0.000	0.000	0.000	0.000	0.000
26	A	217	GLU	-1	-0.954	-0.980	63.227	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	218	MET	0	-0.088	-0.030	56.464	0.000	0.000	0.000	0.000	0.000	0.000
28	A	219	ASN	0	-0.039	-0.049	59.196	0.001	0.001	0.000	0.000	0.000	0.000
29	A	220	MET	0	-0.006	-0.004	56.676	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	221	SER	0	-0.089	-0.063	54.662	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	222	ARG	1	0.751	0.856	53.837	0.041	0.041	0.000	0.000	0.000	0.000
32	A	223	GLU	-1	-0.795	-0.886	48.579	-0.056	-0.056	0.000	0.000	0.000	0.000
33	A	224	VAL	0	-0.020	-0.013	52.261	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	225	VAL	0	-0.028	-0.014	48.583	0.000	0.000	0.000	0.000	0.000	0.000
35	A	226	GLU	-1	-0.900	-0.929	51.679	-0.045	-0.045	0.000	0.000	0.000	0.000
36	A	227	ASP	-1	-0.852	-0.929	51.292	-0.060	-0.060	0.000	0.000	0.000	0.000
37	A	228	PRO	0	-0.024	-0.017	47.657	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	229	GLY	0	0.033	0.020	46.640	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	230	VAL	0	-0.067	-0.039	44.345	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	231	PRO	0	-0.011	-0.014	40.234	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	232	GLY	0	0.050	0.042	39.574	0.001	0.001	0.000	0.000	0.000	0.000
42	A	233	THR	0	-0.061	-0.044	35.213	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	234	GLN	0	-0.021	-0.018	31.681	0.003	0.003	0.000	0.000	0.000	0.000
44	A	235	ASP	-1	-0.768	-0.832	28.133	-0.174	-0.174	0.000	0.000	0.000	0.000
45	A	236	VAL	0	0.014	-0.010	25.350	0.005	0.005	0.000	0.000	0.000	0.000
46	A	237	THR	0	-0.063	-0.031	20.472	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	238	PHE	0	0.063	0.019	20.834	0.011	0.011	0.000	0.000	0.000	0.000
48	A	239	ALA	0	-0.033	-0.008	15.920	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	240	VAL	0	0.035	0.008	16.163	0.033	0.033	0.000	0.000	0.000	0.000
50	A	241	ALA	0	0.002	0.001	13.187	-0.102	-0.102	0.000	0.000	0.000	0.000
51	A	242	GLU	-1	-0.887	-0.938	13.653	-0.512	-0.512	0.000	0.000	0.000	0.000
52	A	243	VAL	0	-0.043	-0.047	12.208	-0.171	-0.171	0.000	0.000	0.000	0.000
53	A	244	ASN	0	-0.038	-0.025	14.538	0.022	0.022	0.000	0.000	0.000	0.000
54	A	245	GLY	0	0.027	0.023	16.887	0.052	0.052	0.000	0.000	0.000	0.000
55	A	246	VAL	0	0.000	0.013	18.171	0.043	0.043	0.000	0.000	0.000	0.000
56	A	247	GLU	-1	-0.807	-0.884	17.697	-0.404	-0.404	0.000	0.000	0.000	0.000
57	A	248	THR	0	-0.077	-0.060	15.220	0.000	0.000	0.000	0.000	0.000	0.000
58	A	249	GLY	0	0.021	0.007	17.305	0.021	0.021	0.000	0.000	0.000	0.000
59	A	250	ARG	1	0.750	0.839	17.820	0.255	0.255	0.000	0.000	0.000	0.000
60	A	251	LEU	0	0.005	0.008	18.962	0.028	0.028	0.000	0.000	0.000	0.000
61	A	252	PRO	0	0.010	0.013	20.506	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	253	VAL	0	-0.035	-0.030	18.469	0.009	0.009	0.000	0.000	0.000	0.000
63	A	254	ALA	0	-0.020	-0.014	21.891	0.015	0.015	0.000	0.000	0.000	0.000
64	A	255	ASN	0	-0.041	-0.018	24.717	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	256	VAL	0	0.031	0.023	28.015	0.008	0.008	0.000	0.000	0.000	0.000
66	A	257	VAL	0	0.032	0.018	31.094	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	258	VAL	0	-0.044	-0.012	32.714	0.002	0.002	0.000	0.000	0.000	0.000
68	A	259	THR	0	-0.058	-0.042	35.439	0.005	0.005	0.000	0.000	0.000	0.000
69	A	260	PRO	0	0.028	0.007	38.845	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	261	ALA	0	0.021	0.021	40.607	0.001	0.001	0.000	0.000	0.000	0.000
71	A	262	HIS	0	-0.080	-0.033	42.146	0.004	0.004	0.000	0.000	0.000	0.000
72	A	263	GLU	-1	-0.850	-0.919	45.463	-0.059	-0.059	0.000	0.000	0.000	0.000
73	A	264	ALA	0	0.018	0.017	46.709	0.001	0.001	0.000	0.000	0.000	0.000
74	A	265	VAL	0	-0.026	-0.017	48.256	0.002	0.002	0.000	0.000	0.000	0.000
75	A	266	VAL	0	-0.011	-0.002	48.748	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	267	ARG	1	0.840	0.899	51.899	0.045	0.045	0.000	0.000	0.000	0.000
77	A	268	VAL	0	-0.020	-0.032	52.135	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	269	GLY	0	-0.009	0.004	55.010	0.002	0.002	0.000	0.000	0.000	0.000
79	A	270	THR	0	-0.058	-0.070	57.327	0.000	0.000	0.000	0.000	0.000	0.000
80	A	271	LYS	1	0.861	0.958	59.927	0.035	0.035	0.000	0.000	0.000	0.000
81	A	272	PRO	0	-0.004	0.001	62.914	0.000	0.000	0.000	0.000	0.000	0.000
82	A	273	GLY	0	-0.016	-0.003	64.093	0.001	0.001	0.000	0.000	0.000	0.000
83	A	274	THR	0	-0.070	-0.042	60.939	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	275	GLU	-1	-0.755	-0.891	58.926	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	276	VAL	0	-0.020	0.000	56.148	0.001	0.001	0.000	0.000	0.000	0.000
86	A	277	PRO	0	-0.038	-0.004	56.411	0.000	0.000	0.000	0.000	0.000	0.000
87	A	278	PRO	0	0.016	-0.007	52.097	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	279	VAL	0	-0.012	0.002	51.840	0.002	0.002	0.000	0.000	0.000	0.000
89	A	280	ILE	0	0.007	0.000	52.367	0.000	0.000	0.000	0.000	0.000	0.000
90	A	281	ASP	-1	-0.841	-0.912	52.310	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	282	GLY	0	0.016	0.019	50.244	0.000	0.000	0.000	0.000	0.000	0.000
92	A	283	SER	0	0.019	-0.005	49.509	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	284	ILE	0	-0.005	0.013	51.638	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	285	TRP	0	0.011	-0.021	54.877	0.000	0.000	0.000	0.000	0.000	0.000
95	A	286	ASP	-1	-0.766	-0.850	51.010	-0.046	-0.046	0.000	0.000	0.000	0.000
96	A	287	ALA	0	-0.024	0.001	52.820	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	288	ILE	0	-0.016	-0.008	53.832	0.000	0.000	0.000	0.000	0.000	0.000
98	A	289	ALA	0	0.049	0.026	54.580	0.000	0.000	0.000	0.000	0.000	0.000
99	A	290	GLY	0	-0.023	-0.010	53.511	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	291	CYS	0	-0.122	-0.053	54.187	0.000	0.000	0.000	0.000	0.000	0.000
101	A	292	GLU	-1	-0.836	-0.949	57.560	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	293	ALA	0	-0.032	-0.007	57.200	0.000	0.000	0.000	0.000	0.000	0.000
103	A	294	GLY	0	-0.016	0.005	54.294	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	295	GLY	0	-0.028	-0.017	51.985	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	296	ASN	0	-0.025	-0.013	52.740	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	297	TRP	0	0.062	-0.006	52.151	0.003	0.003	0.000	0.000	0.000	0.000
107	A	298	ALA	0	0.033	0.031	55.795	0.002	0.002	0.000	0.000	0.000	0.000
108	A	299	ILE	0	-0.039	-0.006	57.749	0.000	0.000	0.000	0.000	0.000	0.000
109	A	300	ASN	0	-0.002	-0.037	59.632	0.002	0.002	0.000	0.000	0.000	0.000
110	A	301	THR	0	-0.004	-0.005	62.603	0.000	0.000	0.000	0.000	0.000	0.000
111	A	302	GLY	0	0.006	0.008	65.121	0.001	0.001	0.000	0.000	0.000	0.000
112	A	303	ASN	0	-0.048	-0.029	65.531	0.001	0.001	0.000	0.000	0.000	0.000
113	A	304	GLY	0	0.016	0.016	69.229	0.001	0.001	0.000	0.000	0.000	0.000
114	A	305	TYR	0	-0.063	-0.026	66.240	0.001	0.001	0.000	0.000	0.000	0.000
115	A	306	TYR	0	-0.044	-0.021	64.181	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	307	GLY	0	0.043	0.024	60.157	0.000	0.000	0.000	0.000	0.000	0.000
117	A	308	GLY	0	-0.023	-0.004	57.237	0.000	0.000	0.000	0.000	0.000	0.000
118	A	309	VAL	0	-0.031	-0.027	58.118	0.000	0.000	0.000	0.000	0.000	0.000
119	A	310	GLN	0	0.010	0.017	60.587	0.002	0.002	0.000	0.000	0.000	0.000
120	A	311	PHE	0	0.041	0.025	61.840	0.001	0.001	0.000	0.000	0.000	0.000
121	A	312	ASP	-1	-0.760	-0.837	66.083	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	313	GLN	0	-0.049	-0.069	69.385	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	314	GLY	0	0.008	0.014	70.947	0.000	0.000	0.000	0.000	0.000	0.000
124	A	315	THR	0	-0.052	-0.068	68.273	0.001	0.001	0.000	0.000	0.000	0.000
125	A	316	TRP	0	-0.032	0.009	62.336	0.000	0.000	0.000	0.000	0.000	0.000
126	A	317	GLU	-1	-0.855	-0.923	68.477	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	318	ALA	0	-0.043	-0.012	71.328	0.000	0.000	0.000	0.000	0.000	0.000
128	A	319	ASN	0	-0.052	-0.034	67.678	0.001	0.001	0.000	0.000	0.000	0.000
129	A	320	GLY	0	0.028	0.014	67.602	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	321	GLY	0	0.053	0.013	65.620	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	322	LEU	0	-0.032	-0.015	65.799	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	323	ARG	1	0.844	0.951	64.927	0.028	0.028	0.000	0.000	0.000	0.000
133	A	324	TYR	0	-0.046	-0.032	61.010	0.000	0.000	0.000	0.000	0.000	0.000
134	A	325	ALA	0	0.055	0.024	62.553	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	326	PRO	0	0.018	0.003	64.694	0.001	0.001	0.000	0.000	0.000	0.000
136	A	327	ARG	1	0.876	0.905	64.562	0.036	0.036	0.000	0.000	0.000	0.000
137	A	328	ALA	0	0.034	0.029	62.404	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	329	ASP	-1	-0.769	-0.845	60.439	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	330	LEU	0	-0.037	-0.007	60.109	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	331	ALA	0	-0.017	0.008	59.878	0.000	0.000	0.000	0.000	0.000	0.000
141	A	332	THR	0	0.004	-0.001	53.420	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	333	ARG	1	0.817	0.863	50.565	0.049	0.049	0.000	0.000	0.000	0.000
143	A	334	GLU	-1	-0.800	-0.896	51.549	-0.046	-0.046	0.000	0.000	0.000	0.000
144	A	335	GLU	-1	-0.726	-0.813	55.240	-0.038	-0.038	0.000	0.000	0.000	0.000
145	A	336	GLN	0	-0.035	-0.041	58.137	0.002	0.002	0.000	0.000	0.000	0.000
146	A	337	ILE	0	0.017	0.002	54.325	0.002	0.002	0.000	0.000	0.000	0.000
147	A	338	ALA	0	-0.030	-0.001	58.434	0.001	0.001	0.000	0.000	0.000	0.000
148	A	339	VAL	0	0.010	0.008	60.308	0.001	0.001	0.000	0.000	0.000	0.000
149	A	340	ALA	0	0.002	0.029	60.442	0.001	0.001	0.000	0.000	0.000	0.000
150	A	341	GLU	-1	-0.766	-0.883	59.288	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	342	VAL	0	-0.038	-0.005	62.374	0.001	0.001	0.000	0.000	0.000	0.000
152	A	343	THR	0	0.005	-0.016	65.560	0.001	0.001	0.000	0.000	0.000	0.000
153	A	344	ARG	1	0.831	0.914	62.581	0.026	0.026	0.000	0.000	0.000	0.000
154	A	345	LEU	0	-0.110	-0.056	65.715	0.001	0.001	0.000	0.000	0.000	0.000
155	A	346	ARG	1	0.838	0.904	67.418	0.024	0.024	0.000	0.000	0.000	0.000
156	A	347	GLN	0	0.008	0.010	69.648	0.000	0.000	0.000	0.000	0.000	0.000
157	A	348	GLY	0	0.004	0.024	67.819	0.000	0.000	0.000	0.000	0.000	0.000
158	A	349	TRP	0	0.029	-0.031	60.097	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	350	GLY	0	0.000	0.004	66.419	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	351	ALA	0	0.021	0.014	66.759	0.000	0.000	0.000	0.000	0.000	0.000
161	A	352	TRP	0	-0.018	-0.005	63.168	0.000	0.000	0.000	0.000	0.000	0.000
162	A	353	PRO	0	-0.009	-0.008	64.762	0.000	0.000	0.000	0.000	0.000	0.000
163	A	354	VAL	0	-0.016	-0.004	62.929	0.000	0.000	0.000	0.000	0.000	0.000
164	A	356	ALA	0	0.052	0.033	59.893	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	357	ALA	0	-0.008	-0.004	60.715	0.000	0.000	0.000	0.000	0.000	0.000
166	A	358	ARG	1	0.908	0.941	57.601	0.033	0.033	0.000	0.000	0.000	0.000
167	A	359	ALA	0	-0.020	-0.001	56.286	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	360	GLY	0	-0.013	0.004	56.477	0.000	0.000	0.000	0.000	0.000	0.000
169	A	361	ALA	0	-0.005	0.006	58.435	0.001	0.001	0.000	0.000	0.000	0.000
170	A	362	ARG	1	0.778	0.882	57.714	0.030	0.030	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:192:MET)