FMO DATABASE

FMODB ID: 59M1Z

Calculation Name: 3AEV-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AEV

Chain ID: A

ChEMBL ID:

UniProt ID: O58655

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	170
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1697570.998055
FMO2-HF: Nuclear repulsion	1630431.792213
FMO2-HF: Total energy	-67139.205842
FMO2-MP2: Total energy	-67340.645582

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:6:ACE )

Summations of interaction energy for fragment #1(A:6:ACE )

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.
5.542	6.858	-0.013	-0.61	-0.691	0

Interaction energy analysis for fragmet #1(A:6:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.070 / q_NPA : 0.029

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	8	TYR	0	-0.070	-0.051	3.848	0.382	1.474	-0.012	-0.586	-0.493
4	A	9	PRO	0	0.022	0.042	5.134	0.352	0.439	-0.001	-0.003	-0.082
5	A	10	GLU	-1	-0.900	-0.958	7.170	0.578	0.578	0.000	0.000	0.000
6	A	11	GLU	-1	-0.941	-0.998	9.526	-0.006	-0.006	0.000	0.000	0.000
7	A	12	GLY	0	-0.086	-0.051	13.268	0.034	0.034	0.000	0.000	0.000
8	A	13	GLU	-1	-0.748	-0.804	7.839	0.500	0.500	0.000	0.000	0.000
9	A	14	PHE	0	-0.052	-0.053	12.276	-0.072	-0.072	0.000	0.000	0.000
10	A	15	VAL	0	0.065	0.038	10.303	0.025	0.025	0.000	0.000	0.000
11	A	16	VAL	0	-0.044	-0.021	12.719	-0.006	-0.006	0.000	0.000	0.000
12	A	17	ALA	0	-0.007	0.004	13.676	-0.030	-0.030	0.000	0.000	0.000
13	A	18	THR	0	-0.050	-0.066	15.949	0.027	0.027	0.000	0.000	0.000
14	A	19	VAL	0	-0.006	0.005	18.812	-0.016	-0.016	0.000	0.000	0.000
15	A	20	LYS	1	0.939	0.970	19.108	0.135	0.135	0.000	0.000	0.000
16	A	21	ARG	1	0.844	0.926	20.666	0.141	0.141	0.000	0.000	0.000
17	A	22	ILE	0	-0.009	0.006	24.515	0.001	0.001	0.000	0.000	0.000
18	A	23	HIS	0	-0.004	0.002	25.777	0.005	0.005	0.000	0.000	0.000
19	A	24	ASN	0	0.010	-0.011	29.302	0.003	0.003	0.000	0.000	0.000
20	A	25	TYR	0	0.000	-0.013	29.814	0.004	0.004	0.000	0.000	0.000
21	A	26	GLY	0	0.027	0.003	25.814	0.002	0.002	0.000	0.000	0.000
22	A	27	ALA	0	-0.020	0.002	23.309	0.000	0.000	0.000	0.000	0.000
23	A	28	PHE	0	-0.007	-0.002	19.560	0.003	0.003	0.000	0.000	0.000
24	A	29	LEU	0	-0.015	-0.015	17.483	0.012	0.012	0.000	0.000	0.000
25	A	30	GLU	-1	-0.875	-0.935	14.248	-0.252	-0.252	0.000	0.000	0.000
26	A	31	LEU	0	0.001	-0.004	10.020	0.052	0.052	0.000	0.000	0.000
27	A	32	ASP	-1	-0.791	-0.882	11.872	-0.146	-0.146	0.000	0.000	0.000
28	A	33	GLU	-1	-0.793	-0.879	8.476	0.081	0.081	0.000	0.000	0.000
29	A	34	TYR	0	-0.041	-0.073	3.957	-0.210	-0.073	0.000	-0.021	-0.116
30	A	35	PRO	0	0.033	0.026	7.585	0.074	0.074	0.000	0.000	0.000
31	A	36	GLY	0	0.003	-0.001	10.737	-0.091	-0.091	0.000	0.000	0.000
32	A	37	LYS	1	0.902	0.963	8.475	1.089	1.089	0.000	0.000	0.000
33	A	38	GLU	-1	-0.876	-0.944	11.832	-0.119	-0.119	0.000	0.000	0.000
34	A	39	ALA	0	-0.001	0.001	14.169	-0.005	-0.005	0.000	0.000	0.000
35	A	40	PHE	0	-0.039	-0.012	16.008	0.015	0.015	0.000	0.000	0.000
36	A	41	MET	0	-0.004	-0.001	19.048	0.014	0.014	0.000	0.000	0.000
37	A	42	HIS	0	0.077	0.063	21.462	0.003	0.003	0.000	0.000	0.000
38	A	43	ILE	0	0.032	0.000	24.660	0.005	0.005	0.000	0.000	0.000
39	A	44	SER	0	-0.064	-0.044	27.059	0.005	0.005	0.000	0.000	0.000
40	A	45	GLU	-1	-0.745	-0.839	22.921	0.020	0.020	0.000	0.000	0.000
41	A	46	VAL	0	0.022	0.032	24.046	0.003	0.003	0.000	0.000	0.000
42	A	47	ALA	0	0.018	-0.011	26.069	0.003	0.003	0.000	0.000	0.000
43	A	48	SER	0	0.010	-0.005	28.582	0.000	0.000	0.000	0.000	0.000
44	A	49	THR	0	-0.012	0.012	30.394	0.001	0.001	0.000	0.000	0.000
45	A	50	TRP	0	-0.017	-0.004	32.270	-0.001	-0.001	0.000	0.000	0.000
46	A	51	VAL	0	0.047	0.026	30.029	0.000	0.000	0.000	0.000	0.000
47	A	52	ARG	1	0.907	0.962	33.235	0.011	0.011	0.000	0.000	0.000
48	A	53	ASN	0	0.085	0.020	33.721	-0.005	-0.005	0.000	0.000	0.000
49	A	54	ILE	0	0.091	0.058	27.141	0.002	0.002	0.000	0.000	0.000
50	A	55	ARG	1	0.838	0.890	30.033	0.045	0.045	0.000	0.000	0.000
51	A	56	ASP	-1	-0.959	-0.963	31.651	-0.015	-0.015	0.000	0.000	0.000
52	A	57	TYR	0	-0.106	-0.068	28.246	0.003	0.003	0.000	0.000	0.000
53	A	58	LEU	0	-0.042	-0.015	24.036	0.000	0.000	0.000	0.000	0.000
54	A	59	LYS	1	1.001	1.002	26.750	0.026	0.026	0.000	0.000	0.000
55	A	60	GLU	-1	-0.796	-0.888	25.439	-0.056	-0.056	0.000	0.000	0.000
56	A	61	GLY	0	-0.036	-0.020	23.559	0.004	0.004	0.000	0.000	0.000
57	A	62	GLN	0	-0.032	-0.004	23.240	-0.002	-0.002	0.000	0.000	0.000
58	A	63	LYS	1	0.888	0.933	18.081	0.068	0.068	0.000	0.000	0.000
59	A	64	VAL	0	-0.076	-0.033	18.598	0.012	0.012	0.000	0.000	0.000
60	A	65	VAL	0	0.005	0.011	16.689	-0.004	-0.004	0.000	0.000	0.000
61	A	66	ALA	0	-0.006	-0.008	16.512	-0.003	-0.003	0.000	0.000	0.000
62	A	67	LYS	1	0.922	0.968	15.685	-0.087	-0.087	0.000	0.000	0.000
63	A	68	VAL	0	0.063	0.038	11.249	-0.037	-0.037	0.000	0.000	0.000
64	A	69	ILE	0	-0.127	-0.072	14.529	0.027	0.027	0.000	0.000	0.000
65	A	70	ARG	1	0.881	0.932	16.067	0.065	0.065	0.000	0.000	0.000
66	A	71	VAL	0	0.021	0.027	9.951	-0.035	-0.035	0.000	0.000	0.000
67	A	72	ASP	-1	-0.898	-0.956	13.337	-0.091	-0.091	0.000	0.000	0.000
68	A	73	PRO	0	0.063	0.026	8.886	-0.041	-0.041	0.000	0.000	0.000
69	A	74	ARG	1	0.938	0.966	10.988	0.050	0.050	0.000	0.000	0.000
70	A	75	LYS	1	0.856	0.927	13.729	0.120	0.120	0.000	0.000	0.000
71	A	76	GLY	0	0.053	0.044	12.184	-0.011	-0.011	0.000	0.000	0.000
72	A	77	HIS	0	-0.081	-0.027	13.238	0.004	0.004	0.000	0.000	0.000
73	A	78	ILE	0	0.078	0.032	10.291	0.007	0.007	0.000	0.000	0.000
74	A	79	ASP	-1	-0.853	-0.906	14.402	-0.062	-0.062	0.000	0.000	0.000
75	A	80	LEU	0	0.029	0.000	13.913	0.020	0.020	0.000	0.000	0.000
76	A	81	SER	0	-0.080	-0.074	17.567	0.000	0.000	0.000	0.000	0.000
77	A	82	LEU	0	0.024	0.014	19.805	0.008	0.008	0.000	0.000	0.000
78	A	83	ARG	1	0.845	0.939	22.112	-0.009	-0.009	0.000	0.000	0.000
79	A	84	ARG	1	0.766	0.843	21.224	-0.025	-0.025	0.000	0.000	0.000
80	A	85	VAL	0	0.001	0.033	19.455	0.011	0.011	0.000	0.000	0.000
81	A	86	THR	0	-0.027	-0.015	21.886	-0.007	-0.007	0.000	0.000	0.000
82	A	87	GLN	0	0.058	0.005	23.405	0.004	0.004	0.000	0.000	0.000
83	A	88	GLN	0	-0.009	-0.008	21.982	0.009	0.009	0.000	0.000	0.000
84	A	89	GLN	0	0.111	0.063	19.566	-0.005	-0.005	0.000	0.000	0.000
85	A	90	ARG	1	0.982	0.999	19.421	-0.019	-0.019	0.000	0.000	0.000
86	A	91	LYS	1	0.926	0.959	20.427	-0.066	-0.066	0.000	0.000	0.000
87	A	92	ALA	0	0.048	0.033	18.975	-0.001	-0.001	0.000	0.000	0.000
88	A	93	LYS	1	0.892	0.939	11.360	-0.189	-0.189	0.000	0.000	0.000
89	A	94	LEU	0	-0.036	-0.024	16.362	-0.003	-0.003	0.000	0.000	0.000
90	A	95	GLN	0	-0.064	-0.045	18.830	-0.009	-0.009	0.000	0.000	0.000
91	A	96	GLU	-1	-0.841	-0.916	12.088	0.274	0.274	0.000	0.000	0.000
92	A	97	PHE	0	0.000	0.004	13.362	0.002	0.002	0.000	0.000	0.000
93	A	98	LYS	1	0.898	0.926	15.235	-0.051	-0.051	0.000	0.000	0.000
94	A	99	ARG	1	0.698	0.837	16.682	-0.193	-0.193	0.000	0.000	0.000
95	A	100	ALA	0	0.089	0.049	12.075	0.000	0.000	0.000	0.000	0.000
96	A	101	GLN	0	-0.021	-0.017	14.077	-0.020	-0.020	0.000	0.000	0.000
97	A	102	LYS	1	0.933	0.973	16.504	-0.086	-0.086	0.000	0.000	0.000
98	A	103	ALA	0	0.054	0.039	14.448	-0.010	-0.010	0.000	0.000	0.000
99	A	104	GLU	-1	-0.842	-0.921	13.198	-0.052	-0.052	0.000	0.000	0.000
100	A	105	ASN	0	-0.055	-0.036	15.397	-0.026	-0.026	0.000	0.000	0.000
101	A	106	LEU	0	-0.013	-0.004	18.866	-0.008	-0.008	0.000	0.000	0.000
102	A	107	LEU	0	0.004	0.009	13.481	-0.007	-0.007	0.000	0.000	0.000
103	A	108	ARG	1	0.846	0.918	15.664	0.054	0.054	0.000	0.000	0.000
104	A	109	LEU	0	0.032	0.033	19.056	-0.006	-0.006	0.000	0.000	0.000
105	A	110	ALA	0	0.002	-0.015	19.718	-0.003	-0.003	0.000	0.000	0.000
106	A	111	ALA	0	0.001	-0.009	18.430	-0.003	-0.003	0.000	0.000	0.000
107	A	112	GLU	-1	-0.981	-0.982	20.500	-0.019	-0.019	0.000	0.000	0.000
108	A	113	LYS	1	0.845	0.918	23.698	-0.022	-0.022	0.000	0.000	0.000
109	A	114	LEU	0	-0.036	0.002	21.045	0.001	0.001	0.000	0.000	0.000
110	A	115	GLY	0	-0.039	-0.004	24.388	-0.002	-0.002	0.000	0.000	0.000
111	A	116	LYS	1	0.868	0.958	18.948	0.002	0.002	0.000	0.000	0.000
112	A	117	ASP	-1	-0.869	-0.946	17.705	-0.098	-0.098	0.000	0.000	0.000
113	A	118	PHE	0	0.030	-0.024	12.905	0.002	0.002	0.000	0.000	0.000
114	A	119	GLU	-1	-0.944	-0.960	12.550	-0.251	-0.251	0.000	0.000	0.000
115	A	120	ALA	0	0.003	-0.008	12.674	-0.006	-0.006	0.000	0.000	0.000
116	A	121	ALA	0	0.033	0.025	13.995	0.023	0.023	0.000	0.000	0.000
117	A	122	TRP	0	-0.019	-0.010	6.215	0.113	0.113	0.000	0.000	0.000
118	A	123	ARG	1	0.949	0.979	9.569	0.193	0.193	0.000	0.000	0.000
119	A	124	GLU	-1	-0.924	-0.962	10.639	0.037	0.037	0.000	0.000	0.000
120	A	125	VAL	0	-0.002	-0.005	12.640	0.029	0.029	0.000	0.000	0.000
121	A	126	TRP	0	-0.021	-0.012	7.403	-0.038	-0.038	0.000	0.000	0.000
122	A	127	VAL	0	-0.005	-0.003	5.146	0.058	0.058	0.000	0.000	0.000
123	A	128	PRO	0	0.040	0.026	7.270	0.213	0.213	0.000	0.000	0.000
124	A	129	LEU	0	-0.015	-0.001	9.729	0.025	0.025	0.000	0.000	0.000
125	A	130	GLU	-1	-0.980	-0.997	5.314	1.045	1.045	0.000	0.000	0.000
126	A	131	GLU	-1	-1.013	-1.011	5.582	1.233	1.233	0.000	0.000	0.000
127	A	132	GLU	-1	-0.959	-0.962	8.177	0.339	0.339	0.000	0.000	0.000
128	A	133	TRP	0	-0.071	-0.063	11.972	-0.049	-0.049	0.000	0.000	0.000
129	A	134	GLY	0	-0.053	-0.006	9.685	-0.065	-0.065	0.000	0.000	0.000
130	A	135	GLU	-1	-0.827	-0.909	9.678	0.278	0.278	0.000	0.000	0.000
131	A	136	VAL	0	0.085	0.034	10.171	-0.052	-0.052	0.000	0.000	0.000
132	A	137	TYR	0	-0.089	-0.058	12.709	-0.051	-0.051	0.000	0.000	0.000
133	A	138	ALA	0	0.033	0.018	15.056	-0.029	-0.029	0.000	0.000	0.000
134	A	139	ALA	0	0.065	0.057	14.781	-0.024	-0.024	0.000	0.000	0.000
135	A	140	PHE	0	-0.049	-0.038	16.334	-0.031	-0.031	0.000	0.000	0.000
136	A	141	GLU	-1	-0.818	-0.915	18.986	0.134	0.134	0.000	0.000	0.000
137	A	142	ASP	-1	-0.832	-0.906	19.751	0.173	0.173	0.000	0.000	0.000
138	A	143	ALA	0	-0.077	-0.035	20.945	-0.015	-0.015	0.000	0.000	0.000
139	A	144	ALA	0	-0.022	-0.011	22.609	-0.013	-0.013	0.000	0.000	0.000
140	A	145	LYS	1	0.832	0.934	24.669	-0.122	-0.122	0.000	0.000	0.000
141	A	146	ASP	-1	-0.913	-0.967	25.104	0.107	0.107	0.000	0.000	0.000
142	A	147	GLY	0	-0.001	0.016	26.081	-0.005	-0.005	0.000	0.000	0.000
143	A	148	ILE	0	0.014	-0.014	21.596	0.009	0.009	0.000	0.000	0.000
144	A	149	GLU	-1	-0.950	-0.987	22.424	0.089	0.089	0.000	0.000	0.000
145	A	150	VAL	0	-0.004	0.019	20.300	0.004	0.004	0.000	0.000	0.000
146	A	151	LEU	0	0.014	-0.009	17.032	0.017	0.017	0.000	0.000	0.000
147	A	152	LYS	1	0.914	0.964	18.561	-0.078	-0.078	0.000	0.000	0.000
148	A	153	GLY	0	-0.040	-0.019	19.427	0.008	0.008	0.000	0.000	0.000
149	A	154	HIS	0	0.015	0.015	14.291	0.019	0.019	0.000	0.000	0.000
150	A	155	VAL	0	-0.016	0.003	14.416	0.008	0.008	0.000	0.000	0.000
151	A	156	PRO	0	-0.025	-0.015	16.016	-0.009	-0.009	0.000	0.000	0.000
152	A	157	ASP	-1	-0.859	-0.945	19.251	0.069	0.069	0.000	0.000	0.000
153	A	158	GLU	-1	-0.972	-0.991	21.633	0.014	0.014	0.000	0.000	0.000
154	A	159	TRP	0	0.025	-0.018	17.497	-0.003	-0.003	0.000	0.000	0.000
155	A	160	LEU	0	-0.007	0.004	20.610	0.002	0.002	0.000	0.000	0.000
156	A	161	PRO	0	-0.011	-0.007	23.006	0.001	0.001	0.000	0.000	0.000
157	A	162	VAL	0	0.015	0.018	22.940	-0.001	-0.001	0.000	0.000	0.000
158	A	163	LEU	0	0.025	-0.002	17.876	0.000	0.000	0.000	0.000	0.000
159	A	164	LYS	1	0.881	0.957	22.135	-0.056	-0.056	0.000	0.000	0.000
160	A	165	GLU	-1	-0.924	-0.955	25.123	0.030	0.030	0.000	0.000	0.000
161	A	166	ILE	0	-0.025	-0.015	22.278	-0.002	-0.002	0.000	0.000	0.000
162	A	167	VAL	0	0.020	-0.006	20.856	0.000	0.000	0.000	0.000	0.000
163	A	168	GLU	-1	-0.880	-0.947	23.801	0.062	0.062	0.000	0.000	0.000
164	A	169	ASN	0	-0.113	-0.050	27.234	-0.005	-0.005	0.000	0.000	0.000
165	A	170	TYR	0	-0.083	-0.041	24.473	-0.007	-0.007	0.000	0.000	0.000
166	A	171	VAL	0	-0.096	-0.042	21.250	0.002	0.002	0.000	0.000	0.000
167	A	172	GLU	-1	-0.956	-0.966	24.354	0.062	0.062	0.000	0.000	0.000
168	A	173	VAL	0	0.018	0.016	25.018	0.009	0.009	0.000	0.000	0.000
169	A	174	PRO	0	-0.021	-0.017	23.368	-0.007	-0.007	0.000	0.000	0.000
170	A	175	NME	0	-0.025	-0.004	26.090	-0.002	-0.002	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE )