FMO DATABASE

FMODB ID: 4965N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1348342.783442
FMO2-HF: Nuclear repulsion	1284143.767776
FMO2-HF: Total energy	-64199.015665
FMO2-MP2: Total energy	-64386.232703

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.
-0.196	2.407	-0.002	-1.497	-1.104	0.008

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 : 0.039 / q_NPA : 0.020

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	0.943	0.960	3.787	-1.850	0.753	-0.002	-1.497	-1.104	0.008
4	A	195	ASN	0	0.060	0.034	6.311	-0.490	-0.490	0.000	0.000	0.000	0.000
5	A	196	ARG	1	0.985	0.980	7.271	1.928	1.928	0.000	0.000	0.000	0.000
6	A	197	ILE	0	0.001	0.009	9.876	0.188	0.188	0.000	0.000	0.000	0.000
7	A	198	LYS	1	0.900	0.957	11.389	0.864	0.864	0.000	0.000	0.000	0.000
8	A	199	LYS	1	0.975	0.990	14.117	0.306	0.306	0.000	0.000	0.000	0.000
9	A	200	VAL	0	0.032	0.020	17.225	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	201	THR	0	-0.010	-0.001	20.489	0.007	0.007	0.000	0.000	0.000	0.000
11	A	202	GLU	-1	-0.847	-0.900	23.959	-0.241	-0.241	0.000	0.000	0.000	0.000
12	A	203	ARG	1	0.832	0.883	27.008	0.136	0.136	0.000	0.000	0.000	0.000
13	A	204	LEU	0	-0.022	-0.011	28.394	0.000	0.000	0.000	0.000	0.000	0.000
14	A	205	PRO	0	0.059	0.017	32.379	0.006	0.006	0.000	0.000	0.000	0.000
15	A	206	LEU	0	-0.018	0.007	34.877	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	207	PRO	0	-0.001	0.006	36.574	0.004	0.004	0.000	0.000	0.000	0.000
17	A	208	PRO	0	0.012	0.009	39.572	0.000	0.000	0.000	0.000	0.000	0.000
18	A	209	ASN	0	-0.019	-0.002	41.352	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	210	ALA	0	0.029	0.017	43.808	0.001	0.001	0.000	0.000	0.000	0.000
20	A	211	ARG	1	0.872	0.936	46.895	0.048	0.048	0.000	0.000	0.000	0.000
21	A	212	ARG	1	0.851	0.911	48.668	0.050	0.050	0.000	0.000	0.000	0.000
22	A	213	VAL	0	-0.025	-0.015	52.069	0.002	0.002	0.000	0.000	0.000	0.000
23	A	214	GLU	-1	-0.904	-0.952	55.791	-0.036	-0.036	0.000	0.000	0.000	0.000
24	A	215	ASP	-1	-0.771	-0.878	58.092	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	216	PRO	0	0.022	0.007	60.498	0.000	0.000	0.000	0.000	0.000	0.000
26	A	217	GLU	-1	-0.951	-0.977	63.224	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	218	MET	0	-0.085	-0.024	56.748	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	219	ASN	0	-0.052	-0.058	59.473	0.002	0.002	0.000	0.000	0.000	0.000
29	A	220	MET	0	0.001	0.002	56.980	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	221	SER	0	-0.086	-0.056	54.700	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	222	ARG	1	0.765	0.880	53.709	0.042	0.042	0.000	0.000	0.000	0.000
32	A	223	GLU	-1	-0.804	-0.900	48.767	-0.054	-0.054	0.000	0.000	0.000	0.000
33	A	224	VAL	0	-0.017	-0.004	52.415	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	225	VAL	0	-0.020	-0.019	48.434	0.000	0.000	0.000	0.000	0.000	0.000
35	A	226	GLU	-1	-0.908	-0.929	51.639	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	227	ASP	-1	-0.842	-0.921	51.474	-0.054	-0.054	0.000	0.000	0.000	0.000
37	A	228	PRO	0	-0.035	-0.019	47.673	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	229	GLY	0	0.032	0.023	46.733	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	230	VAL	0	-0.072	-0.044	44.384	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	231	PRO	0	0.002	-0.006	40.273	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	232	GLY	0	0.052	0.032	39.581	0.002	0.002	0.000	0.000	0.000	0.000
42	A	233	THR	0	-0.069	-0.048	35.254	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	234	GLN	0	-0.023	-0.022	31.976	0.004	0.004	0.000	0.000	0.000	0.000
44	A	235	ASP	-1	-0.770	-0.836	28.315	-0.148	-0.148	0.000	0.000	0.000	0.000
45	A	236	VAL	0	0.009	-0.006	25.629	0.005	0.005	0.000	0.000	0.000	0.000
46	A	237	THR	0	-0.056	-0.032	20.767	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	238	PHE	0	0.047	0.007	21.036	0.011	0.011	0.000	0.000	0.000	0.000
48	A	239	ALA	0	-0.038	-0.014	15.799	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	240	VAL	0	0.047	0.014	16.528	0.021	0.021	0.000	0.000	0.000	0.000
50	A	241	ALA	0	-0.015	-0.007	13.555	-0.095	-0.095	0.000	0.000	0.000	0.000
51	A	242	GLU	-1	-0.908	-0.951	13.710	-0.458	-0.458	0.000	0.000	0.000	0.000
52	A	243	VAL	0	-0.060	-0.049	12.102	-0.169	-0.169	0.000	0.000	0.000	0.000
53	A	244	ASN	0	-0.034	-0.025	14.584	0.036	0.036	0.000	0.000	0.000	0.000
54	A	245	GLY	0	0.020	0.013	16.963	0.054	0.054	0.000	0.000	0.000	0.000
55	A	246	VAL	0	0.010	0.022	18.214	0.044	0.044	0.000	0.000	0.000	0.000
56	A	247	GLU	-1	-0.797	-0.875	17.795	-0.392	-0.392	0.000	0.000	0.000	0.000
57	A	248	THR	0	-0.069	-0.054	15.492	0.000	0.000	0.000	0.000	0.000	0.000
58	A	249	GLY	0	0.011	0.005	17.779	0.023	0.023	0.000	0.000	0.000	0.000
59	A	250	ARG	1	0.776	0.860	18.054	0.243	0.243	0.000	0.000	0.000	0.000
60	A	251	LEU	0	-0.026	-0.005	18.970	0.025	0.025	0.000	0.000	0.000	0.000
61	A	252	PRO	0	0.030	0.024	20.638	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	253	VAL	0	-0.056	-0.045	18.781	0.005	0.005	0.000	0.000	0.000	0.000
63	A	254	ALA	0	-0.022	-0.017	22.263	0.018	0.018	0.000	0.000	0.000	0.000
64	A	255	ASN	0	-0.031	-0.007	25.095	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	256	VAL	0	0.029	0.027	28.444	0.009	0.009	0.000	0.000	0.000	0.000
66	A	257	VAL	0	0.038	0.016	31.257	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	258	VAL	0	-0.057	-0.016	33.080	0.001	0.001	0.000	0.000	0.000	0.000
68	A	259	THR	0	-0.042	-0.020	35.695	0.007	0.007	0.000	0.000	0.000	0.000
69	A	260	PRO	0	0.015	0.001	38.951	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	261	ALA	0	0.022	0.017	40.785	0.000	0.000	0.000	0.000	0.000	0.000
71	A	262	HIS	0	-0.074	-0.032	42.399	0.004	0.004	0.000	0.000	0.000	0.000
72	A	263	GLU	-1	-0.867	-0.930	46.070	-0.053	-0.053	0.000	0.000	0.000	0.000
73	A	264	ALA	0	0.046	0.023	46.863	0.001	0.001	0.000	0.000	0.000	0.000
74	A	265	VAL	0	-0.016	-0.011	48.477	0.002	0.002	0.000	0.000	0.000	0.000
75	A	266	VAL	0	-0.014	-0.008	48.601	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	267	ARG	1	0.825	0.892	51.806	0.043	0.043	0.000	0.000	0.000	0.000
77	A	268	VAL	0	-0.016	-0.026	52.087	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	269	GLY	0	0.016	0.009	54.913	0.002	0.002	0.000	0.000	0.000	0.000
79	A	270	THR	0	-0.028	-0.027	57.373	0.000	0.000	0.000	0.000	0.000	0.000
80	A	271	LYS	1	0.886	0.970	59.886	0.035	0.035	0.000	0.000	0.000	0.000
81	A	272	PRO	0	0.016	0.005	62.651	0.000	0.000	0.000	0.000	0.000	0.000
82	A	273	GLY	0	-0.041	-0.004	63.981	0.000	0.000	0.000	0.000	0.000	0.000
83	A	274	THR	0	-0.034	-0.027	61.255	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	275	GLU	-1	-0.784	-0.903	58.861	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	276	VAL	0	-0.025	0.001	56.148	0.001	0.001	0.000	0.000	0.000	0.000
86	A	277	PRO	0	-0.037	-0.008	56.359	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	278	PRO	0	0.026	0.001	52.392	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	279	VAL	0	-0.020	-0.005	51.964	0.001	0.001	0.000	0.000	0.000	0.000
89	A	280	ILE	0	-0.030	-0.011	52.352	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	281	ASP	-1	-0.874	-0.959	52.394	-0.041	-0.041	0.000	0.000	0.000	0.000
91	A	282	GLY	0	0.012	0.011	50.937	0.001	0.001	0.000	0.000	0.000	0.000
92	A	283	SER	0	-0.020	-0.007	50.194	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	284	ILE	0	-0.010	0.002	52.274	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	285	TRP	0	0.009	-0.020	55.214	0.000	0.000	0.000	0.000	0.000	0.000
95	A	286	ASP	-1	-0.783	-0.855	50.986	-0.051	-0.051	0.000	0.000	0.000	0.000
96	A	287	ALA	0	-0.020	0.007	53.074	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	288	ILE	0	-0.019	-0.014	54.022	0.000	0.000	0.000	0.000	0.000	0.000
98	A	289	ALA	0	0.057	0.027	54.863	0.000	0.000	0.000	0.000	0.000	0.000
99	A	290	GLY	0	-0.021	0.002	53.763	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	291	CYS	0	-0.105	-0.067	54.459	0.000	0.000	0.000	0.000	0.000	0.000
101	A	292	GLU	-1	-0.867	-0.959	57.648	-0.036	-0.036	0.000	0.000	0.000	0.000
102	A	293	ALA	0	-0.019	-0.004	57.702	0.001	0.001	0.000	0.000	0.000	0.000
103	A	294	GLY	0	-0.014	0.003	54.390	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	295	GLY	0	-0.043	-0.023	52.182	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	296	ASN	0	-0.026	-0.009	52.692	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	297	TRP	0	0.065	-0.006	52.308	0.003	0.003	0.000	0.000	0.000	0.000
107	A	298	ALA	0	0.037	0.032	56.195	0.002	0.002	0.000	0.000	0.000	0.000
108	A	299	ILE	0	-0.047	-0.003	58.020	0.001	0.001	0.000	0.000	0.000	0.000
109	A	300	ASN	0	0.000	-0.036	59.854	0.002	0.002	0.000	0.000	0.000	0.000
110	A	301	THR	0	0.002	-0.001	62.461	0.000	0.000	0.000	0.000	0.000	0.000
111	A	302	GLY	0	0.015	0.017	64.920	0.000	0.000	0.000	0.000	0.000	0.000
112	A	303	ASN	0	-0.047	-0.027	65.638	0.001	0.001	0.000	0.000	0.000	0.000
113	A	304	GLY	0	0.001	0.006	69.317	0.001	0.001	0.000	0.000	0.000	0.000
114	A	305	TYR	0	-0.060	-0.022	66.243	0.001	0.001	0.000	0.000	0.000	0.000
115	A	306	TYR	0	-0.065	-0.033	64.365	0.000	0.000	0.000	0.000	0.000	0.000
116	A	307	GLY	0	0.055	0.025	60.270	0.000	0.000	0.000	0.000	0.000	0.000
117	A	308	GLY	0	-0.028	-0.001	57.543	0.000	0.000	0.000	0.000	0.000	0.000
118	A	309	VAL	0	-0.024	-0.023	58.367	0.000	0.000	0.000	0.000	0.000	0.000
119	A	310	GLN	0	-0.002	0.008	60.836	0.002	0.002	0.000	0.000	0.000	0.000
120	A	311	PHE	0	0.044	0.024	62.144	0.001	0.001	0.000	0.000	0.000	0.000
121	A	312	ASP	-1	-0.754	-0.843	66.209	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	313	GLN	0	-0.055	-0.071	69.443	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	314	GLY	0	0.022	0.017	71.060	0.000	0.000	0.000	0.000	0.000	0.000
124	A	315	THR	0	-0.054	-0.063	68.559	0.001	0.001	0.000	0.000	0.000	0.000
125	A	316	TRP	0	-0.026	-0.004	62.368	0.000	0.000	0.000	0.000	0.000	0.000
126	A	317	GLU	-1	-0.877	-0.935	68.481	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	318	ALA	0	-0.049	-0.014	71.333	0.000	0.000	0.000	0.000	0.000	0.000
128	A	319	ASN	0	-0.071	-0.047	67.991	0.001	0.001	0.000	0.000	0.000	0.000
129	A	320	GLY	0	0.026	0.011	67.658	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	321	GLY	0	0.070	0.022	65.707	0.000	0.000	0.000	0.000	0.000	0.000
131	A	322	LEU	0	-0.027	-0.012	66.068	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	323	ARG	1	0.829	0.929	65.122	0.028	0.028	0.000	0.000	0.000	0.000
133	A	324	TYR	0	-0.069	-0.052	61.104	0.000	0.000	0.000	0.000	0.000	0.000
134	A	325	ALA	0	0.055	0.028	62.766	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	326	PRO	0	0.013	0.009	64.915	0.001	0.001	0.000	0.000	0.000	0.000
136	A	327	ARG	1	0.866	0.906	64.667	0.037	0.037	0.000	0.000	0.000	0.000
137	A	328	ALA	0	0.042	0.023	62.911	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	329	ASP	-1	-0.748	-0.837	60.775	-0.039	-0.039	0.000	0.000	0.000	0.000
139	A	330	LEU	0	-0.045	-0.017	60.081	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	331	ALA	0	-0.026	0.006	60.065	0.000	0.000	0.000	0.000	0.000	0.000
141	A	332	THR	0	0.005	0.000	53.730	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	333	ARG	1	0.825	0.867	50.747	0.053	0.053	0.000	0.000	0.000	0.000
143	A	334	GLU	-1	-0.806	-0.910	51.599	-0.049	-0.049	0.000	0.000	0.000	0.000
144	A	335	GLU	-1	-0.729	-0.828	55.271	-0.039	-0.039	0.000	0.000	0.000	0.000
145	A	336	GLN	0	-0.027	-0.028	58.306	0.002	0.002	0.000	0.000	0.000	0.000
146	A	337	ILE	0	0.018	0.009	54.377	0.001	0.001	0.000	0.000	0.000	0.000
147	A	338	ALA	0	-0.011	0.010	58.498	0.001	0.001	0.000	0.000	0.000	0.000
148	A	339	VAL	0	0.004	0.009	60.404	0.001	0.001	0.000	0.000	0.000	0.000
149	A	340	ALA	0	-0.002	0.017	60.640	0.001	0.001	0.000	0.000	0.000	0.000
150	A	341	GLU	-1	-0.793	-0.896	59.500	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	342	VAL	0	-0.042	-0.007	62.476	0.001	0.001	0.000	0.000	0.000	0.000
152	A	343	THR	0	-0.005	-0.018	65.674	0.001	0.001	0.000	0.000	0.000	0.000
153	A	344	ARG	1	0.874	0.946	62.754	0.030	0.030	0.000	0.000	0.000	0.000
154	A	345	LEU	0	-0.123	-0.066	65.621	0.001	0.001	0.000	0.000	0.000	0.000
155	A	346	ARG	1	0.883	0.933	67.422	0.026	0.026	0.000	0.000	0.000	0.000
156	A	347	GLN	0	0.005	0.009	69.770	0.000	0.000	0.000	0.000	0.000	0.000
157	A	348	GLY	0	-0.016	0.017	68.307	0.000	0.000	0.000	0.000	0.000	0.000
158	A	349	TRP	0	0.026	-0.030	60.385	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	350	GLY	0	-0.001	0.002	66.915	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	351	ALA	0	0.019	0.014	66.994	0.000	0.000	0.000	0.000	0.000	0.000
161	A	352	TRP	0	-0.031	-0.013	63.531	0.000	0.000	0.000	0.000	0.000	0.000
162	A	353	PRO	0	-0.012	-0.007	65.401	0.000	0.000	0.000	0.000	0.000	0.000
163	A	354	VAL	0	-0.009	-0.004	63.232	0.000	0.000	0.000	0.000	0.000	0.000
164	A	356	ALA	0	0.052	0.044	60.190	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	357	ALA	0	0.019	0.003	60.801	0.000	0.000	0.000	0.000	0.000	0.000
166	A	358	ARG	1	0.905	0.953	57.973	0.038	0.038	0.000	0.000	0.000	0.000
167	A	359	ALA	0	-0.034	-0.012	56.593	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	360	GLY	0	-0.007	0.010	56.561	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	361	ALA	0	-0.032	-0.016	58.586	0.001	0.001	0.000	0.000	0.000	0.000
170	A	362	ARG	1	0.939	0.978	59.490	0.032	0.032	0.000	0.000	0.000	0.000

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