FMO DATABASE

FMODB ID: K98J3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1346422.284652
FMO2-HF: Nuclear repulsion	1282223.90139
FMO2-HF: Total energy	-64198.383262
FMO2-MP2: Total energy	-64385.622545

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.
0.76	2.348	-0.002	-0.69	-0.896	0.005

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 : 0.030 / q_NPA : 0.005

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	0.948	0.962	3.599	-1.062	0.526	-0.002	-0.690	-0.896	0.005
4	A	195	ASN	0	0.031	0.016	6.183	-0.242	-0.242	0.000	0.000	0.000	0.000
5	A	196	ARG	1	0.998	0.991	6.937	1.644	1.644	0.000	0.000	0.000	0.000
6	A	197	ILE	0	0.016	0.022	9.991	0.193	0.193	0.000	0.000	0.000	0.000
7	A	198	LYS	1	0.897	0.949	10.490	0.975	0.975	0.000	0.000	0.000	0.000
8	A	199	LYS	1	0.975	0.991	14.141	0.427	0.427	0.000	0.000	0.000	0.000
9	A	200	VAL	0	0.035	0.023	17.248	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	201	THR	0	-0.010	-0.002	20.510	0.004	0.004	0.000	0.000	0.000	0.000
11	A	202	GLU	-1	-0.856	-0.911	23.980	-0.267	-0.267	0.000	0.000	0.000	0.000
12	A	203	ARG	1	0.866	0.934	27.031	0.168	0.168	0.000	0.000	0.000	0.000
13	A	204	LEU	0	-0.030	-0.018	28.337	0.003	0.003	0.000	0.000	0.000	0.000
14	A	205	PRO	0	0.054	0.015	32.410	0.005	0.005	0.000	0.000	0.000	0.000
15	A	206	LEU	0	-0.015	-0.003	34.915	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	207	PRO	0	-0.007	0.007	36.623	0.005	0.005	0.000	0.000	0.000	0.000
17	A	208	PRO	0	0.011	0.008	39.715	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	209	ASN	0	-0.014	-0.003	41.423	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	210	ALA	0	0.036	0.022	44.011	0.002	0.002	0.000	0.000	0.000	0.000
20	A	211	ARG	1	0.905	0.967	47.086	0.059	0.059	0.000	0.000	0.000	0.000
21	A	212	ARG	1	0.951	0.969	49.113	0.060	0.060	0.000	0.000	0.000	0.000
22	A	213	VAL	0	-0.025	-0.013	52.263	0.001	0.001	0.000	0.000	0.000	0.000
23	A	214	GLU	-1	-0.946	-0.974	55.984	-0.045	-0.045	0.000	0.000	0.000	0.000
24	A	215	ASP	-1	-0.781	-0.902	58.278	-0.043	-0.043	0.000	0.000	0.000	0.000
25	A	216	PRO	0	0.009	0.005	60.668	0.000	0.000	0.000	0.000	0.000	0.000
26	A	217	GLU	-1	-0.970	-0.991	63.393	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	218	MET	0	-0.101	-0.036	57.511	0.000	0.000	0.000	0.000	0.000	0.000
28	A	219	ASN	0	-0.077	-0.067	59.483	0.001	0.001	0.000	0.000	0.000	0.000
29	A	220	MET	0	-0.001	-0.003	57.154	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	221	SER	0	-0.102	-0.055	54.830	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	222	ARG	1	0.868	0.938	53.830	0.047	0.047	0.000	0.000	0.000	0.000
32	A	223	GLU	-1	-0.884	-0.949	49.154	-0.065	-0.065	0.000	0.000	0.000	0.000
33	A	224	VAL	0	-0.043	-0.017	52.543	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	225	VAL	0	-0.011	-0.013	48.528	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	226	GLU	-1	-0.906	-0.928	51.782	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	227	ASP	-1	-0.844	-0.922	51.549	-0.066	-0.066	0.000	0.000	0.000	0.000
37	A	228	PRO	0	-0.034	-0.016	47.848	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	229	GLY	0	0.030	0.020	46.870	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	230	VAL	0	-0.071	-0.042	44.326	0.000	0.000	0.000	0.000	0.000	0.000
40	A	231	PRO	0	0.000	-0.006	40.329	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	232	GLY	0	0.053	0.030	39.610	0.002	0.002	0.000	0.000	0.000	0.000
42	A	233	THR	0	-0.061	-0.042	35.238	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	234	GLN	0	-0.012	-0.011	31.775	0.002	0.002	0.000	0.000	0.000	0.000
44	A	235	ASP	-1	-0.797	-0.878	28.298	-0.188	-0.188	0.000	0.000	0.000	0.000
45	A	236	VAL	0	0.000	-0.011	25.640	0.002	0.002	0.000	0.000	0.000	0.000
46	A	237	THR	0	-0.053	-0.030	20.819	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	238	PHE	0	0.049	0.009	21.129	0.010	0.010	0.000	0.000	0.000	0.000
48	A	239	ALA	0	-0.037	-0.017	15.939	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	240	VAL	0	0.056	0.021	16.581	0.030	0.030	0.000	0.000	0.000	0.000
50	A	241	ALA	0	-0.021	-0.013	13.518	-0.110	-0.110	0.000	0.000	0.000	0.000
51	A	242	GLU	-1	-0.913	-0.951	13.738	-0.445	-0.445	0.000	0.000	0.000	0.000
52	A	243	VAL	0	-0.054	-0.047	11.954	-0.147	-0.147	0.000	0.000	0.000	0.000
53	A	244	ASN	0	-0.038	-0.025	14.477	0.045	0.045	0.000	0.000	0.000	0.000
54	A	245	GLY	0	0.021	0.014	16.858	0.048	0.048	0.000	0.000	0.000	0.000
55	A	246	VAL	0	0.008	0.019	18.124	0.036	0.036	0.000	0.000	0.000	0.000
56	A	247	GLU	-1	-0.762	-0.843	17.737	-0.400	-0.400	0.000	0.000	0.000	0.000
57	A	248	THR	0	-0.084	-0.059	15.521	0.010	0.010	0.000	0.000	0.000	0.000
58	A	249	GLY	0	0.018	0.007	17.840	0.026	0.026	0.000	0.000	0.000	0.000
59	A	250	ARG	1	0.751	0.834	18.133	0.266	0.266	0.000	0.000	0.000	0.000
60	A	251	LEU	0	-0.007	0.000	19.404	0.031	0.031	0.000	0.000	0.000	0.000
61	A	252	PRO	0	0.019	0.025	20.835	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	253	VAL	0	-0.060	-0.045	18.854	0.000	0.000	0.000	0.000	0.000	0.000
63	A	254	ALA	0	-0.019	-0.019	22.321	0.015	0.015	0.000	0.000	0.000	0.000
64	A	255	ASN	0	-0.041	-0.012	25.134	0.002	0.002	0.000	0.000	0.000	0.000
65	A	256	VAL	0	0.037	0.033	28.480	0.008	0.008	0.000	0.000	0.000	0.000
66	A	257	VAL	0	0.039	0.017	31.287	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	258	VAL	0	-0.058	-0.017	33.068	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	259	THR	0	-0.059	-0.028	35.718	0.006	0.006	0.000	0.000	0.000	0.000
69	A	260	PRO	0	0.028	0.009	38.980	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	261	ALA	0	0.029	0.017	40.816	0.001	0.001	0.000	0.000	0.000	0.000
71	A	262	HIS	0	-0.071	-0.026	42.434	0.004	0.004	0.000	0.000	0.000	0.000
72	A	263	GLU	-1	-0.895	-0.960	46.108	-0.069	-0.069	0.000	0.000	0.000	0.000
73	A	264	ALA	0	0.037	0.015	47.090	0.002	0.002	0.000	0.000	0.000	0.000
74	A	265	VAL	0	-0.024	-0.012	48.643	0.001	0.001	0.000	0.000	0.000	0.000
75	A	266	VAL	0	-0.014	-0.005	48.675	0.000	0.000	0.000	0.000	0.000	0.000
76	A	267	ARG	1	0.864	0.924	51.975	0.051	0.051	0.000	0.000	0.000	0.000
77	A	268	VAL	0	-0.024	-0.025	52.076	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	269	GLY	0	0.027	0.011	55.077	0.002	0.002	0.000	0.000	0.000	0.000
79	A	270	THR	0	0.002	-0.008	57.533	0.000	0.000	0.000	0.000	0.000	0.000
80	A	271	LYS	1	0.962	1.002	60.053	0.038	0.038	0.000	0.000	0.000	0.000
81	A	272	PRO	0	0.016	0.007	62.803	0.000	0.000	0.000	0.000	0.000	0.000
82	A	273	GLY	0	-0.029	-0.003	64.168	0.001	0.001	0.000	0.000	0.000	0.000
83	A	274	THR	0	-0.042	-0.037	61.378	0.000	0.000	0.000	0.000	0.000	0.000
84	A	275	GLU	-1	-0.820	-0.922	58.995	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	276	VAL	0	-0.031	-0.004	56.237	0.001	0.001	0.000	0.000	0.000	0.000
86	A	277	PRO	0	-0.040	-0.012	56.480	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	278	PRO	0	0.027	0.004	52.536	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	279	VAL	0	-0.026	0.003	52.069	0.002	0.002	0.000	0.000	0.000	0.000
89	A	280	ILE	0	-0.002	0.021	52.431	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	281	ASP	-1	-0.918	-0.978	52.104	-0.038	-0.038	0.000	0.000	0.000	0.000
91	A	282	GLY	0	0.066	0.020	50.507	0.001	0.001	0.000	0.000	0.000	0.000
92	A	283	SER	0	-0.028	-0.044	50.303	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	284	ILE	0	-0.010	0.019	52.303	0.000	0.000	0.000	0.000	0.000	0.000
94	A	285	TRP	0	-0.011	-0.035	55.228	0.000	0.000	0.000	0.000	0.000	0.000
95	A	286	ASP	-1	-0.780	-0.852	50.829	-0.050	-0.050	0.000	0.000	0.000	0.000
96	A	287	ALA	0	-0.021	0.004	53.088	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	288	ILE	0	-0.030	-0.018	54.013	0.000	0.000	0.000	0.000	0.000	0.000
98	A	289	ALA	0	0.059	0.028	54.837	0.001	0.001	0.000	0.000	0.000	0.000
99	A	290	GLY	0	-0.026	-0.001	53.743	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	291	CYS	0	-0.103	-0.069	54.442	0.001	0.001	0.000	0.000	0.000	0.000
101	A	292	GLU	-1	-0.865	-0.960	57.618	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	293	ALA	0	-0.016	-0.004	57.702	0.001	0.001	0.000	0.000	0.000	0.000
103	A	294	GLY	0	-0.015	0.002	54.364	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	295	GLY	0	-0.042	-0.023	52.181	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	296	ASN	0	-0.019	-0.005	52.707	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	297	TRP	0	0.060	-0.004	52.448	0.003	0.003	0.000	0.000	0.000	0.000
107	A	298	ALA	0	0.030	0.026	56.229	0.002	0.002	0.000	0.000	0.000	0.000
108	A	299	ILE	0	-0.054	-0.008	58.059	0.001	0.001	0.000	0.000	0.000	0.000
109	A	300	ASN	0	0.056	0.001	59.872	0.002	0.002	0.000	0.000	0.000	0.000
110	A	301	THR	0	-0.021	-0.009	62.557	0.000	0.000	0.000	0.000	0.000	0.000
111	A	302	GLY	0	0.019	0.016	64.921	0.000	0.000	0.000	0.000	0.000	0.000
112	A	303	ASN	0	-0.056	-0.029	65.623	0.001	0.001	0.000	0.000	0.000	0.000
113	A	304	GLY	0	0.005	0.009	69.312	0.001	0.001	0.000	0.000	0.000	0.000
114	A	305	TYR	0	-0.045	-0.014	66.219	0.001	0.001	0.000	0.000	0.000	0.000
115	A	306	TYR	0	-0.081	-0.042	64.384	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	307	GLY	0	0.052	0.024	60.303	0.000	0.000	0.000	0.000	0.000	0.000
117	A	308	GLY	0	-0.030	-0.007	57.566	0.001	0.001	0.000	0.000	0.000	0.000
118	A	309	VAL	0	-0.023	-0.021	58.390	0.000	0.000	0.000	0.000	0.000	0.000
119	A	310	GLN	0	0.017	0.017	60.853	0.002	0.002	0.000	0.000	0.000	0.000
120	A	311	PHE	0	0.045	0.029	62.573	0.001	0.001	0.000	0.000	0.000	0.000
121	A	312	ASP	-1	-0.787	-0.876	66.237	-0.028	-0.028	0.000	0.000	0.000	0.000
122	A	313	GLN	0	-0.053	-0.069	69.483	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	314	GLY	0	0.019	0.012	71.104	0.000	0.000	0.000	0.000	0.000	0.000
124	A	315	THR	0	-0.030	-0.029	68.654	0.001	0.001	0.000	0.000	0.000	0.000
125	A	316	TRP	0	-0.022	0.000	62.447	0.000	0.000	0.000	0.000	0.000	0.000
126	A	317	GLU	-1	-0.872	-0.936	68.539	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	318	ALA	0	-0.052	-0.015	71.404	0.000	0.000	0.000	0.000	0.000	0.000
128	A	319	ASN	0	-0.084	-0.059	68.019	0.001	0.001	0.000	0.000	0.000	0.000
129	A	320	GLY	0	0.024	0.011	67.737	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	321	GLY	0	0.074	0.024	65.792	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	322	LEU	0	-0.040	-0.018	66.158	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	323	ARG	1	0.852	0.948	65.126	0.031	0.031	0.000	0.000	0.000	0.000
133	A	324	TYR	0	-0.066	-0.039	61.370	0.000	0.000	0.000	0.000	0.000	0.000
134	A	325	ALA	0	0.059	0.029	62.835	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	326	PRO	0	-0.003	0.002	65.006	0.001	0.001	0.000	0.000	0.000	0.000
136	A	327	ARG	1	0.873	0.919	64.691	0.038	0.038	0.000	0.000	0.000	0.000
137	A	328	ALA	0	0.038	0.020	62.908	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	329	ASP	-1	-0.785	-0.873	60.818	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	330	LEU	0	-0.056	-0.027	60.138	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	331	ALA	0	-0.027	0.004	60.144	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	332	THR	0	-0.010	0.003	54.520	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	333	ARG	1	0.842	0.873	50.610	0.053	0.053	0.000	0.000	0.000	0.000
143	A	334	GLU	-1	-0.831	-0.930	51.373	-0.051	-0.051	0.000	0.000	0.000	0.000
144	A	335	GLU	-1	-0.776	-0.861	55.352	-0.042	-0.042	0.000	0.000	0.000	0.000
145	A	336	GLN	0	-0.037	-0.037	58.387	0.003	0.003	0.000	0.000	0.000	0.000
146	A	337	ILE	0	0.019	0.011	54.382	0.002	0.002	0.000	0.000	0.000	0.000
147	A	338	ALA	0	-0.010	0.012	58.559	0.002	0.002	0.000	0.000	0.000	0.000
148	A	339	VAL	0	0.008	0.005	60.484	0.002	0.002	0.000	0.000	0.000	0.000
149	A	340	ALA	0	0.002	0.013	60.685	0.002	0.002	0.000	0.000	0.000	0.000
150	A	341	GLU	-1	-0.872	-0.937	59.018	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	342	VAL	0	-0.048	-0.009	62.536	0.002	0.002	0.000	0.000	0.000	0.000
152	A	343	THR	0	0.003	-0.010	65.741	0.001	0.001	0.000	0.000	0.000	0.000
153	A	344	ARG	1	0.946	0.987	62.746	0.028	0.028	0.000	0.000	0.000	0.000
154	A	345	LEU	0	-0.134	-0.066	65.722	0.001	0.001	0.000	0.000	0.000	0.000
155	A	346	ARG	1	0.912	0.952	67.478	0.026	0.026	0.000	0.000	0.000	0.000
156	A	347	GLN	0	-0.001	-0.003	69.826	0.000	0.000	0.000	0.000	0.000	0.000
157	A	348	GLY	0	-0.019	0.015	68.334	0.001	0.001	0.000	0.000	0.000	0.000
158	A	349	TRP	0	0.017	-0.030	60.599	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	350	GLY	0	-0.002	0.000	66.925	0.000	0.000	0.000	0.000	0.000	0.000
160	A	351	ALA	0	0.024	0.017	66.990	0.000	0.000	0.000	0.000	0.000	0.000
161	A	352	TRP	0	-0.032	-0.012	63.501	0.000	0.000	0.000	0.000	0.000	0.000
162	A	353	PRO	0	-0.016	-0.005	65.387	0.000	0.000	0.000	0.000	0.000	0.000
163	A	354	VAL	0	-0.005	-0.003	63.052	0.001	0.001	0.000	0.000	0.000	0.000
164	A	356	ALA	0	0.051	0.041	60.167	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	357	ALA	0	0.020	0.003	60.782	0.000	0.000	0.000	0.000	0.000	0.000
166	A	358	ARG	1	0.909	0.958	58.090	0.032	0.032	0.000	0.000	0.000	0.000
167	A	359	ALA	0	-0.029	-0.010	56.567	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	360	GLY	0	-0.003	0.013	56.541	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	361	ALA	0	-0.027	-0.013	58.559	0.000	0.000	0.000	0.000	0.000	0.000
170	A	362	ARG	1	0.936	0.975	60.191	0.030	0.030	0.000	0.000	0.000	0.000

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