FMO DATABASE

FMODB ID: G51J1

Calculation Name: 3AEV-A-Xray372

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: 2023-09-24

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	168
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1696217.10745
FMO2-HF: Nuclear repulsion	1629247.03183
FMO2-HF: Total energy	-66970.07562
FMO2-MP2: Total energy	-67170.962074

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:7:GLU)

Summations of interaction energy for fragment #1(A:7:GLU)

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.
-6.809	-10.56	20.616	-10.004	-6.861	0.1

Interaction energy analysis for fragmet #1(A:7:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.803 / q_NPA : -0.893

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	9	PRO	0	0.005	0.032	3.882	-2.176	-0.340	-0.019	-0.968	-0.850	0.001
4	A	10	GLU	-1	-0.886	-0.953	6.476	24.753	24.753	0.000	0.000	0.000	0.000
5	A	11	GLU	-1	-0.911	-0.977	9.101	20.006	20.006	0.000	0.000	0.000	0.000
6	A	12	GLY	0	-0.054	-0.025	12.604	-1.167	-1.167	0.000	0.000	0.000	0.000
7	A	13	GLU	-1	-0.760	-0.856	8.133	23.894	23.894	0.000	0.000	0.000	0.000
8	A	14	PHE	0	-0.045	-0.045	12.355	-0.654	-0.654	0.000	0.000	0.000	0.000
9	A	15	VAL	0	0.054	0.026	9.674	0.290	0.290	0.000	0.000	0.000	0.000
10	A	16	VAL	0	-0.045	-0.022	12.466	-1.293	-1.293	0.000	0.000	0.000	0.000
11	A	17	ALA	0	-0.006	0.006	12.787	1.475	1.475	0.000	0.000	0.000	0.000
12	A	18	THR	0	-0.027	-0.037	14.735	-1.880	-1.880	0.000	0.000	0.000	0.000
13	A	19	VAL	0	-0.025	-0.011	16.286	0.924	0.924	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.865	0.923	14.678	-19.960	-19.960	0.000	0.000	0.000	0.000
15	A	21	ARG	1	0.827	0.897	14.995	-19.884	-19.884	0.000	0.000	0.000	0.000
16	A	22	ILE	0	-0.012	0.005	20.553	0.392	0.392	0.000	0.000	0.000	0.000
17	A	23	HIS	0	0.002	0.005	20.376	-0.967	-0.967	0.000	0.000	0.000	0.000
18	A	24	ASN	0	-0.006	-0.012	25.226	0.126	0.126	0.000	0.000	0.000	0.000
19	A	25	TYR	0	0.021	0.000	25.764	-0.293	-0.293	0.000	0.000	0.000	0.000
20	A	26	GLY	0	0.021	0.002	22.171	0.236	0.236	0.000	0.000	0.000	0.000
21	A	27	ALA	0	-0.036	-0.010	20.539	-0.463	-0.463	0.000	0.000	0.000	0.000
22	A	28	PHE	0	0.013	0.002	14.842	0.261	0.261	0.000	0.000	0.000	0.000
23	A	29	LEU	0	0.002	-0.008	14.969	-1.312	-1.312	0.000	0.000	0.000	0.000
24	A	30	GLU	-1	-0.795	-0.875	10.612	24.644	24.644	0.000	0.000	0.000	0.000
25	A	31	LEU	0	0.021	0.005	7.962	-2.220	-2.220	0.000	0.000	0.000	0.000
26	A	32	ASP	-1	-0.776	-0.863	9.946	18.598	18.598	0.000	0.000	0.000	0.000
27	A	33	GLU	-1	-0.777	-0.884	8.703	19.332	19.332	0.000	0.000	0.000	0.000
28	A	34	TYR	0	-0.024	-0.034	3.333	1.317	1.779	0.014	-0.098	-0.377	0.000
29	A	35	PRO	0	0.035	0.023	5.981	0.966	0.966	0.000	0.000	0.000	0.000
30	A	36	GLY	0	-0.007	-0.009	6.393	4.459	4.459	0.000	0.000	0.000	0.000
31	A	37	LYS	1	0.817	0.897	1.651	-114.563	-120.612	20.621	-8.938	-5.634	0.099
32	A	38	GLU	-1	-0.885	-0.926	7.196	17.566	17.566	0.000	0.000	0.000	0.000
33	A	39	ALA	0	0.025	0.025	9.847	2.206	2.206	0.000	0.000	0.000	0.000
34	A	40	PHE	0	-0.028	-0.018	12.217	-2.180	-2.180	0.000	0.000	0.000	0.000
35	A	41	MET	0	-0.007	0.006	15.856	-0.306	-0.306	0.000	0.000	0.000	0.000
36	A	42	HIS	0	0.087	0.062	18.968	-0.691	-0.691	0.000	0.000	0.000	0.000
37	A	43	ILE	0	0.020	-0.005	22.149	-0.139	-0.139	0.000	0.000	0.000	0.000
38	A	44	SER	0	-0.039	-0.032	25.254	-0.261	-0.261	0.000	0.000	0.000	0.000
39	A	45	GLU	-1	-0.734	-0.815	21.666	13.267	13.267	0.000	0.000	0.000	0.000
40	A	46	VAL	0	0.017	0.025	23.210	0.220	0.220	0.000	0.000	0.000	0.000
41	A	47	ALA	0	0.014	0.000	24.607	-0.161	-0.161	0.000	0.000	0.000	0.000
42	A	48	SER	0	-0.015	-0.015	27.612	0.212	0.212	0.000	0.000	0.000	0.000
43	A	49	THR	0	0.011	0.012	29.658	-0.331	-0.331	0.000	0.000	0.000	0.000
44	A	50	TRP	0	-0.028	-0.018	31.333	0.259	0.259	0.000	0.000	0.000	0.000
45	A	51	VAL	0	0.029	0.031	28.096	-0.259	-0.259	0.000	0.000	0.000	0.000
46	A	52	ARG	1	0.911	0.958	31.331	-8.727	-8.727	0.000	0.000	0.000	0.000
47	A	53	ASN	0	0.038	-0.011	30.726	0.345	0.345	0.000	0.000	0.000	0.000
48	A	54	ILE	0	0.050	0.040	24.274	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	55	ARG	1	0.801	0.866	25.972	-11.586	-11.586	0.000	0.000	0.000	0.000
50	A	56	ASP	-1	-0.875	-0.913	29.017	9.357	9.357	0.000	0.000	0.000	0.000
51	A	57	TYR	0	-0.056	-0.032	27.104	-0.173	-0.173	0.000	0.000	0.000	0.000
52	A	58	LEU	0	-0.033	-0.014	21.751	0.261	0.261	0.000	0.000	0.000	0.000
53	A	59	LYS	1	0.996	0.984	24.527	-11.070	-11.070	0.000	0.000	0.000	0.000
54	A	60	GLU	-1	-0.776	-0.859	22.084	12.715	12.715	0.000	0.000	0.000	0.000
55	A	61	GLY	0	-0.003	-0.001	21.110	-0.542	-0.542	0.000	0.000	0.000	0.000
56	A	62	GLN	0	-0.102	-0.052	21.815	-0.290	-0.290	0.000	0.000	0.000	0.000
57	A	63	LYS	1	0.820	0.887	16.901	-15.344	-15.344	0.000	0.000	0.000	0.000
58	A	64	VAL	0	-0.095	-0.050	18.247	-0.930	-0.930	0.000	0.000	0.000	0.000
59	A	65	VAL	0	0.020	0.020	16.892	0.538	0.538	0.000	0.000	0.000	0.000
60	A	66	ALA	0	-0.015	-0.016	15.836	-0.819	-0.819	0.000	0.000	0.000	0.000
61	A	67	LYS	1	0.898	0.968	15.197	-14.746	-14.746	0.000	0.000	0.000	0.000
62	A	68	VAL	0	0.048	0.028	10.353	-0.513	-0.513	0.000	0.000	0.000	0.000
63	A	69	ILE	0	-0.132	-0.080	13.776	-1.173	-1.173	0.000	0.000	0.000	0.000
64	A	70	ARG	1	0.817	0.885	13.930	-22.652	-22.652	0.000	0.000	0.000	0.000
65	A	71	VAL	0	0.005	0.011	7.743	0.842	0.842	0.000	0.000	0.000	0.000
66	A	72	ASP	-1	-0.852	-0.942	9.792	27.753	27.753	0.000	0.000	0.000	0.000
67	A	73	PRO	0	0.056	0.017	5.205	1.686	1.686	0.000	0.000	0.000	0.000
68	A	74	ARG	1	0.885	0.955	6.145	-24.487	-24.487	0.000	0.000	0.000	0.000
69	A	75	LYS	1	0.866	0.926	8.782	-24.347	-24.347	0.000	0.000	0.000	0.000
70	A	76	GLY	0	0.044	0.043	5.901	-1.541	-1.541	0.000	0.000	0.000	0.000
71	A	77	HIS	0	-0.063	-0.020	6.825	-1.874	-1.874	0.000	0.000	0.000	0.000
72	A	78	ILE	0	0.083	0.036	6.649	1.073	1.073	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.842	-0.874	11.036	19.107	19.107	0.000	0.000	0.000	0.000
74	A	80	LEU	0	0.031	-0.001	12.758	0.025	0.025	0.000	0.000	0.000	0.000
75	A	81	SER	0	-0.068	-0.068	16.300	-1.047	-1.047	0.000	0.000	0.000	0.000
76	A	82	LEU	0	0.006	0.004	18.903	0.351	0.351	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.841	0.904	21.550	-12.627	-12.627	0.000	0.000	0.000	0.000
78	A	84	ARG	1	0.812	0.887	20.197	-14.839	-14.839	0.000	0.000	0.000	0.000
79	A	85	VAL	0	-0.016	0.014	19.122	0.210	0.210	0.000	0.000	0.000	0.000
80	A	86	THR	0	-0.018	-0.019	21.813	-0.595	-0.595	0.000	0.000	0.000	0.000
81	A	87	GLN	0	0.040	-0.006	23.592	0.550	0.550	0.000	0.000	0.000	0.000
82	A	88	GLN	0	-0.007	0.004	22.846	0.390	0.390	0.000	0.000	0.000	0.000
83	A	89	GLN	0	0.121	0.072	19.812	0.075	0.075	0.000	0.000	0.000	0.000
84	A	90	ARG	1	0.977	0.993	19.811	-11.563	-11.563	0.000	0.000	0.000	0.000
85	A	91	LYS	1	0.873	0.928	20.891	-9.980	-9.980	0.000	0.000	0.000	0.000
86	A	92	ALA	0	0.002	0.002	20.125	0.000	0.000	0.000	0.000	0.000	0.000
87	A	93	LYS	1	0.869	0.928	11.406	-18.752	-18.752	0.000	0.000	0.000	0.000
88	A	94	LEU	0	-0.045	-0.025	17.031	0.254	0.254	0.000	0.000	0.000	0.000
89	A	95	GLN	0	-0.026	-0.013	19.566	-0.576	-0.576	0.000	0.000	0.000	0.000
90	A	96	GLU	-1	-0.781	-0.871	12.998	16.560	16.560	0.000	0.000	0.000	0.000
91	A	97	PHE	0	0.034	0.011	13.275	-0.172	-0.172	0.000	0.000	0.000	0.000
92	A	98	LYS	1	0.903	0.950	15.943	-11.616	-11.616	0.000	0.000	0.000	0.000
93	A	99	ARG	1	0.681	0.790	17.917	-12.789	-12.789	0.000	0.000	0.000	0.000
94	A	100	ALA	0	0.082	0.043	13.407	-0.148	-0.148	0.000	0.000	0.000	0.000
95	A	101	GLN	0	-0.024	-0.015	15.447	-0.615	-0.615	0.000	0.000	0.000	0.000
96	A	102	LYS	1	0.875	0.951	17.640	-10.914	-10.914	0.000	0.000	0.000	0.000
97	A	103	ALA	0	0.062	0.031	16.254	-0.270	-0.270	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.798	-0.865	14.072	16.142	16.142	0.000	0.000	0.000	0.000
99	A	105	ASN	0	-0.071	-0.058	16.714	-0.390	-0.390	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.007	-0.003	20.360	-0.349	-0.349	0.000	0.000	0.000	0.000
101	A	107	LEU	0	0.016	0.017	15.280	-0.323	-0.323	0.000	0.000	0.000	0.000
102	A	108	ARG	1	0.764	0.862	15.643	-15.429	-15.429	0.000	0.000	0.000	0.000
103	A	109	LEU	0	0.049	0.032	20.693	-0.275	-0.275	0.000	0.000	0.000	0.000
104	A	110	ALA	0	0.019	-0.006	21.498	-0.380	-0.380	0.000	0.000	0.000	0.000
105	A	111	ALA	0	-0.012	-0.009	20.193	-0.212	-0.212	0.000	0.000	0.000	0.000
106	A	112	GLU	-1	-0.974	-0.993	22.301	11.143	11.143	0.000	0.000	0.000	0.000
107	A	113	LYS	1	0.779	0.859	25.341	-9.728	-9.728	0.000	0.000	0.000	0.000
108	A	114	LEU	0	-0.034	0.001	23.139	-0.374	-0.374	0.000	0.000	0.000	0.000
109	A	115	GLY	0	-0.041	-0.009	26.379	-0.057	-0.057	0.000	0.000	0.000	0.000
110	A	116	LYS	1	0.750	0.863	20.830	-12.495	-12.495	0.000	0.000	0.000	0.000
111	A	117	ASP	-1	-0.835	-0.919	18.042	15.295	15.295	0.000	0.000	0.000	0.000
112	A	118	PHE	0	0.025	-0.017	13.211	0.143	0.143	0.000	0.000	0.000	0.000
113	A	119	GLU	-1	-0.854	-0.891	12.705	20.556	20.556	0.000	0.000	0.000	0.000
114	A	120	ALA	0	-0.029	-0.023	14.140	0.733	0.733	0.000	0.000	0.000	0.000
115	A	121	ALA	0	0.040	0.014	16.178	0.056	0.056	0.000	0.000	0.000	0.000
116	A	122	TRP	0	-0.028	-0.016	7.800	-0.432	-0.432	0.000	0.000	0.000	0.000
117	A	123	ARG	1	0.802	0.873	11.874	-17.987	-17.987	0.000	0.000	0.000	0.000
118	A	124	GLU	-1	-0.863	-0.898	12.882	13.791	13.791	0.000	0.000	0.000	0.000
119	A	125	VAL	0	0.005	0.001	15.053	-0.662	-0.662	0.000	0.000	0.000	0.000
120	A	126	TRP	0	-0.076	-0.047	9.268	-1.056	-1.056	0.000	0.000	0.000	0.000
121	A	127	VAL	0	-0.022	-0.012	7.841	0.229	0.229	0.000	0.000	0.000	0.000
122	A	128	PRO	0	0.058	0.043	10.151	0.178	0.178	0.000	0.000	0.000	0.000
123	A	129	LEU	0	-0.015	-0.009	12.863	-0.622	-0.622	0.000	0.000	0.000	0.000
124	A	130	GLU	-1	-0.878	-0.939	8.322	20.187	20.187	0.000	0.000	0.000	0.000
125	A	131	GLU	-1	-0.980	-0.996	8.775	22.479	22.479	0.000	0.000	0.000	0.000
126	A	132	GLU	-1	-0.917	-0.941	10.947	13.766	13.766	0.000	0.000	0.000	0.000
127	A	133	TRP	0	-0.079	-0.065	14.442	-0.422	-0.422	0.000	0.000	0.000	0.000
128	A	134	GLY	0	-0.055	-0.010	11.555	-0.443	-0.443	0.000	0.000	0.000	0.000
129	A	135	GLU	-1	-0.797	-0.888	11.653	14.371	14.371	0.000	0.000	0.000	0.000
130	A	136	VAL	0	0.054	0.029	12.299	-0.815	-0.815	0.000	0.000	0.000	0.000
131	A	137	TYR	0	-0.076	-0.041	14.892	-0.827	-0.827	0.000	0.000	0.000	0.000
132	A	138	ALA	0	0.043	0.015	17.422	-0.594	-0.594	0.000	0.000	0.000	0.000
133	A	139	ALA	0	0.052	0.043	17.109	-0.490	-0.490	0.000	0.000	0.000	0.000
134	A	140	PHE	0	-0.043	-0.030	18.507	-0.470	-0.470	0.000	0.000	0.000	0.000
135	A	141	GLU	-1	-0.762	-0.866	21.392	10.918	10.918	0.000	0.000	0.000	0.000
136	A	142	ASP	-1	-0.810	-0.875	22.204	10.631	10.631	0.000	0.000	0.000	0.000
137	A	143	ALA	0	-0.031	-0.016	23.199	-0.376	-0.376	0.000	0.000	0.000	0.000
138	A	144	ALA	0	-0.025	-0.013	24.901	-0.347	-0.347	0.000	0.000	0.000	0.000
139	A	145	LYS	1	0.695	0.826	25.663	-10.315	-10.315	0.000	0.000	0.000	0.000
140	A	146	ASP	-1	-0.883	-0.933	27.267	9.247	9.247	0.000	0.000	0.000	0.000
141	A	147	GLY	0	0.000	0.011	28.364	-0.227	-0.227	0.000	0.000	0.000	0.000
142	A	148	ILE	0	0.002	-0.011	24.131	0.269	0.269	0.000	0.000	0.000	0.000
143	A	149	GLU	-1	-0.875	-0.954	25.075	9.788	9.788	0.000	0.000	0.000	0.000
144	A	150	VAL	0	-0.012	0.012	22.715	0.135	0.135	0.000	0.000	0.000	0.000
145	A	151	LEU	0	0.021	0.006	19.675	0.418	0.418	0.000	0.000	0.000	0.000
146	A	152	LYS	1	0.784	0.902	21.558	-9.544	-9.544	0.000	0.000	0.000	0.000
147	A	153	GLY	0	-0.052	-0.021	22.168	0.023	0.023	0.000	0.000	0.000	0.000
148	A	154	HIS	0	-0.030	-0.012	17.739	0.713	0.713	0.000	0.000	0.000	0.000
149	A	155	VAL	0	-0.008	0.005	17.248	0.708	0.708	0.000	0.000	0.000	0.000
150	A	156	PRO	0	-0.026	-0.009	18.769	-0.612	-0.612	0.000	0.000	0.000	0.000
151	A	157	ASP	-1	-0.806	-0.935	22.017	10.255	10.255	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.898	-0.940	23.672	11.383	11.383	0.000	0.000	0.000	0.000
153	A	159	TRP	0	0.043	-0.019	19.342	-0.227	-0.227	0.000	0.000	0.000	0.000
154	A	160	LEU	0	-0.034	0.009	23.576	-0.136	-0.136	0.000	0.000	0.000	0.000
155	A	161	PRO	0	-0.022	-0.024	25.936	-0.195	-0.195	0.000	0.000	0.000	0.000
156	A	162	VAL	0	0.004	0.014	24.683	-0.185	-0.185	0.000	0.000	0.000	0.000
157	A	163	LEU	0	0.046	0.010	20.534	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	164	LYS	1	0.821	0.896	24.672	-8.732	-8.732	0.000	0.000	0.000	0.000
159	A	165	GLU	-1	-0.867	-0.902	27.756	9.100	9.100	0.000	0.000	0.000	0.000
160	A	166	ILE	0	0.006	0.015	23.778	-0.141	-0.141	0.000	0.000	0.000	0.000
161	A	167	VAL	0	-0.001	-0.016	23.249	0.001	0.001	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.832	-0.896	25.921	8.616	8.616	0.000	0.000	0.000	0.000
163	A	169	ASN	0	-0.105	-0.051	29.035	-0.491	-0.491	0.000	0.000	0.000	0.000
164	A	170	TYR	0	-0.065	-0.026	26.076	-0.112	-0.112	0.000	0.000	0.000	0.000
165	A	171	VAL	0	-0.055	-0.022	23.544	0.314	0.314	0.000	0.000	0.000	0.000
166	A	172	GLU	-1	-0.930	-0.953	26.306	9.207	9.207	0.000	0.000	0.000	0.000
167	A	173	VAL	0	0.018	0.018	27.122	0.284	0.284	0.000	0.000	0.000	0.000
168	A	174	PRO	0	-0.068	-0.026	25.063	-0.370	-0.370	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLU)