FMO DATABASE

FMODB ID: VQM91

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1688833.535988
FMO2-HF: Nuclear repulsion	1621865.317565
FMO2-HF: Total energy	-66968.218423
FMO2-MP2: Total energy	-67169.115727

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.
42.33	50.325	0.711	-4.347	-4.357	0.039

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 : -0.909 / q_NPA : -0.964

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	0.019	0.042	3.843	-1.859	0.377	-0.020	-1.206	-1.010	0.003
4	A	10	GLU	-1	-0.898	-0.957	6.290	25.590	25.590	0.000	0.000	0.000	0.000
5	A	11	GLU	-1	-0.943	-0.999	9.134	18.621	18.621	0.000	0.000	0.000	0.000
6	A	12	GLY	0	-0.086	-0.051	12.724	-0.697	-0.697	0.000	0.000	0.000	0.000
7	A	13	GLU	-1	-0.747	-0.803	7.832	23.938	23.938	0.000	0.000	0.000	0.000
8	A	14	PHE	0	-0.053	-0.054	12.129	-0.579	-0.579	0.000	0.000	0.000	0.000
9	A	15	VAL	0	0.065	0.039	9.648	0.353	0.353	0.000	0.000	0.000	0.000
10	A	16	VAL	0	-0.044	-0.021	12.153	-1.460	-1.460	0.000	0.000	0.000	0.000
11	A	17	ALA	0	-0.007	0.003	12.735	1.176	1.176	0.000	0.000	0.000	0.000
12	A	18	THR	0	-0.050	-0.067	14.662	-1.751	-1.751	0.000	0.000	0.000	0.000
13	A	19	VAL	0	-0.006	0.005	16.691	0.768	0.768	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.939	0.970	16.058	-17.378	-17.378	0.000	0.000	0.000	0.000
15	A	21	ARG	1	0.844	0.926	15.629	-18.451	-18.451	0.000	0.000	0.000	0.000
16	A	22	ILE	0	-0.009	0.006	20.848	0.346	0.346	0.000	0.000	0.000	0.000
17	A	23	HIS	0	-0.004	0.002	20.909	-0.767	-0.767	0.000	0.000	0.000	0.000
18	A	24	ASN	0	0.010	-0.011	25.111	-0.075	-0.075	0.000	0.000	0.000	0.000
19	A	25	TYR	0	-0.001	-0.013	25.532	-0.299	-0.299	0.000	0.000	0.000	0.000
20	A	26	GLY	0	0.027	0.003	21.944	0.270	0.270	0.000	0.000	0.000	0.000
21	A	27	ALA	0	-0.020	0.002	20.351	-0.442	-0.442	0.000	0.000	0.000	0.000
22	A	28	PHE	0	-0.007	-0.002	14.841	0.203	0.203	0.000	0.000	0.000	0.000
23	A	29	LEU	0	-0.015	-0.015	14.965	-1.126	-1.126	0.000	0.000	0.000	0.000
24	A	30	GLU	-1	-0.876	-0.935	11.438	22.719	22.719	0.000	0.000	0.000	0.000
25	A	31	LEU	0	0.001	-0.004	7.815	-1.903	-1.903	0.000	0.000	0.000	0.000
26	A	32	ASP	-1	-0.791	-0.882	9.829	18.396	18.396	0.000	0.000	0.000	0.000
27	A	33	GLU	-1	-0.792	-0.879	8.304	19.764	19.764	0.000	0.000	0.000	0.000
28	A	34	TYR	0	-0.041	-0.073	3.114	1.412	2.004	0.050	-0.117	-0.524	0.000
29	A	35	PRO	0	0.032	0.025	5.290	0.170	0.170	0.000	0.000	0.000	0.000
30	A	36	GLY	0	0.002	-0.001	6.729	3.671	3.671	0.000	0.000	0.000	0.000
31	A	37	LYS	1	0.901	0.963	2.570	-80.542	-75.375	0.681	-3.024	-2.823	0.036
32	A	38	GLU	-1	-0.876	-0.944	7.572	17.959	17.959	0.000	0.000	0.000	0.000
33	A	39	ALA	0	-0.001	0.002	9.955	1.214	1.214	0.000	0.000	0.000	0.000
34	A	40	PHE	0	-0.039	-0.012	12.184	-1.850	-1.850	0.000	0.000	0.000	0.000
35	A	41	MET	0	-0.004	-0.001	15.548	-0.219	-0.219	0.000	0.000	0.000	0.000
36	A	42	HIS	0	0.077	0.063	18.456	-0.702	-0.702	0.000	0.000	0.000	0.000
37	A	43	ILE	0	0.032	0.000	21.375	-0.138	-0.138	0.000	0.000	0.000	0.000
38	A	44	SER	0	-0.064	-0.044	24.175	-0.316	-0.316	0.000	0.000	0.000	0.000
39	A	45	GLU	-1	-0.745	-0.839	20.718	13.100	13.100	0.000	0.000	0.000	0.000
40	A	46	VAL	0	0.022	0.032	22.673	0.267	0.267	0.000	0.000	0.000	0.000
41	A	47	ALA	0	0.018	-0.011	24.488	-0.133	-0.133	0.000	0.000	0.000	0.000
42	A	48	SER	0	0.010	-0.005	27.542	0.144	0.144	0.000	0.000	0.000	0.000
43	A	49	THR	0	-0.011	0.013	29.508	-0.231	-0.231	0.000	0.000	0.000	0.000
44	A	50	TRP	0	-0.018	-0.005	30.831	0.284	0.284	0.000	0.000	0.000	0.000
45	A	51	VAL	0	0.047	0.026	28.183	-0.188	-0.188	0.000	0.000	0.000	0.000
46	A	52	ARG	1	0.908	0.962	31.092	-8.454	-8.454	0.000	0.000	0.000	0.000
47	A	53	ASN	0	0.085	0.019	30.803	0.442	0.442	0.000	0.000	0.000	0.000
48	A	54	ILE	0	0.091	0.058	24.268	-0.058	-0.058	0.000	0.000	0.000	0.000
49	A	55	ARG	1	0.838	0.889	26.915	-10.938	-10.938	0.000	0.000	0.000	0.000
50	A	56	ASP	-1	-0.959	-0.963	29.225	9.015	9.015	0.000	0.000	0.000	0.000
51	A	57	TYR	0	-0.106	-0.068	26.939	-0.147	-0.147	0.000	0.000	0.000	0.000
52	A	58	LEU	0	-0.042	-0.015	21.963	0.357	0.357	0.000	0.000	0.000	0.000
53	A	59	LYS	1	1.001	1.002	24.955	-10.553	-10.553	0.000	0.000	0.000	0.000
54	A	60	GLU	-1	-0.796	-0.888	22.981	12.205	12.205	0.000	0.000	0.000	0.000
55	A	61	GLY	0	-0.036	-0.020	21.372	-0.483	-0.483	0.000	0.000	0.000	0.000
56	A	62	GLN	0	-0.032	-0.004	21.497	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	63	LYS	1	0.888	0.933	16.914	-15.033	-15.033	0.000	0.000	0.000	0.000
58	A	64	VAL	0	-0.076	-0.033	17.553	-0.881	-0.881	0.000	0.000	0.000	0.000
59	A	65	VAL	0	0.005	0.011	16.321	0.528	0.528	0.000	0.000	0.000	0.000
60	A	66	ALA	0	-0.007	-0.009	15.628	-0.767	-0.767	0.000	0.000	0.000	0.000
61	A	67	LYS	1	0.922	0.968	14.989	-14.108	-14.108	0.000	0.000	0.000	0.000
62	A	68	VAL	0	0.063	0.038	10.280	-0.299	-0.299	0.000	0.000	0.000	0.000
63	A	69	ILE	0	-0.127	-0.072	13.568	-0.805	-0.805	0.000	0.000	0.000	0.000
64	A	70	ARG	1	0.880	0.932	13.990	-20.637	-20.637	0.000	0.000	0.000	0.000
65	A	71	VAL	0	0.022	0.027	7.777	0.628	0.628	0.000	0.000	0.000	0.000
66	A	72	ASP	-1	-0.898	-0.957	9.679	25.667	25.667	0.000	0.000	0.000	0.000
67	A	73	PRO	0	0.064	0.026	5.607	1.220	1.220	0.000	0.000	0.000	0.000
68	A	74	ARG	1	0.937	0.966	6.369	-23.752	-23.752	0.000	0.000	0.000	0.000
69	A	75	LYS	1	0.856	0.927	8.536	-22.887	-22.887	0.000	0.000	0.000	0.000
70	A	76	GLY	0	0.053	0.044	6.368	0.024	0.024	0.000	0.000	0.000	0.000
71	A	77	HIS	0	-0.081	-0.027	7.281	-2.126	-2.126	0.000	0.000	0.000	0.000
72	A	78	ILE	0	0.078	0.032	6.385	0.842	0.842	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.853	-0.907	10.472	17.633	17.633	0.000	0.000	0.000	0.000
74	A	80	LEU	0	0.030	0.000	12.460	0.085	0.085	0.000	0.000	0.000	0.000
75	A	81	SER	0	-0.080	-0.074	15.718	-1.006	-1.006	0.000	0.000	0.000	0.000
76	A	82	LEU	0	0.024	0.014	18.871	0.219	0.219	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.845	0.939	21.146	-12.193	-12.193	0.000	0.000	0.000	0.000
78	A	84	ARG	1	0.766	0.843	20.425	-14.171	-14.171	0.000	0.000	0.000	0.000
79	A	85	VAL	0	0.001	0.033	18.933	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	86	THR	0	-0.027	-0.015	21.461	-0.511	-0.511	0.000	0.000	0.000	0.000
81	A	87	GLN	0	0.058	0.005	23.297	0.527	0.527	0.000	0.000	0.000	0.000
82	A	88	GLN	0	-0.008	-0.008	22.430	0.415	0.415	0.000	0.000	0.000	0.000
83	A	89	GLN	0	0.111	0.063	19.606	0.173	0.173	0.000	0.000	0.000	0.000
84	A	90	ARG	1	0.982	0.999	19.556	-11.434	-11.434	0.000	0.000	0.000	0.000
85	A	91	LYS	1	0.926	0.959	20.511	-9.715	-9.715	0.000	0.000	0.000	0.000
86	A	92	ALA	0	0.048	0.033	19.627	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	93	LYS	1	0.892	0.938	11.460	-18.098	-18.098	0.000	0.000	0.000	0.000
88	A	94	LEU	0	-0.036	-0.024	16.694	0.238	0.238	0.000	0.000	0.000	0.000
89	A	95	GLN	0	-0.063	-0.045	19.147	-0.100	-0.100	0.000	0.000	0.000	0.000
90	A	96	GLU	-1	-0.841	-0.916	12.766	16.454	16.454	0.000	0.000	0.000	0.000
91	A	97	PHE	0	-0.001	0.004	13.318	-0.113	-0.113	0.000	0.000	0.000	0.000
92	A	98	LYS	1	0.898	0.926	15.682	-11.386	-11.386	0.000	0.000	0.000	0.000
93	A	99	ARG	1	0.698	0.837	17.743	-12.854	-12.854	0.000	0.000	0.000	0.000
94	A	100	ALA	0	0.089	0.049	12.944	-0.102	-0.102	0.000	0.000	0.000	0.000
95	A	101	GLN	0	-0.022	-0.017	15.022	-0.448	-0.448	0.000	0.000	0.000	0.000
96	A	102	LYS	1	0.934	0.973	17.170	-11.239	-11.239	0.000	0.000	0.000	0.000
97	A	103	ALA	0	0.055	0.039	15.736	-0.230	-0.230	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.843	-0.921	13.680	16.821	16.821	0.000	0.000	0.000	0.000
99	A	105	ASN	0	-0.056	-0.036	16.391	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.013	-0.004	20.005	-0.382	-0.382	0.000	0.000	0.000	0.000
101	A	107	LEU	0	0.004	0.009	15.068	-0.329	-0.329	0.000	0.000	0.000	0.000
102	A	108	ARG	1	0.846	0.918	15.567	-15.649	-15.649	0.000	0.000	0.000	0.000
103	A	109	LEU	0	0.032	0.033	20.253	-0.323	-0.323	0.000	0.000	0.000	0.000
104	A	110	ALA	0	0.003	-0.014	21.589	-0.359	-0.359	0.000	0.000	0.000	0.000
105	A	111	ALA	0	0.001	-0.009	20.094	-0.215	-0.215	0.000	0.000	0.000	0.000
106	A	112	GLU	-1	-0.981	-0.982	22.200	11.046	11.046	0.000	0.000	0.000	0.000
107	A	113	LYS	1	0.845	0.919	25.204	-9.896	-9.896	0.000	0.000	0.000	0.000
108	A	114	LEU	0	-0.036	0.002	23.031	-0.377	-0.377	0.000	0.000	0.000	0.000
109	A	115	GLY	0	-0.039	-0.004	26.042	-0.070	-0.070	0.000	0.000	0.000	0.000
110	A	116	LYS	1	0.868	0.958	20.754	-12.713	-12.713	0.000	0.000	0.000	0.000
111	A	117	ASP	-1	-0.869	-0.946	18.782	15.314	15.314	0.000	0.000	0.000	0.000
112	A	118	PHE	0	0.031	-0.024	13.370	0.265	0.265	0.000	0.000	0.000	0.000
113	A	119	GLU	-1	-0.945	-0.960	13.189	21.603	21.603	0.000	0.000	0.000	0.000
114	A	120	ALA	0	0.003	-0.008	14.019	0.880	0.880	0.000	0.000	0.000	0.000
115	A	121	ALA	0	0.033	0.025	15.803	0.122	0.122	0.000	0.000	0.000	0.000
116	A	122	TRP	0	-0.020	-0.011	7.470	-0.712	-0.712	0.000	0.000	0.000	0.000
117	A	123	ARG	1	0.948	0.978	11.433	-18.574	-18.574	0.000	0.000	0.000	0.000
118	A	124	GLU	-1	-0.924	-0.961	12.482	14.872	14.872	0.000	0.000	0.000	0.000
119	A	125	VAL	0	-0.002	-0.005	14.795	-0.638	-0.638	0.000	0.000	0.000	0.000
120	A	126	TRP	0	-0.022	-0.013	8.979	-1.171	-1.171	0.000	0.000	0.000	0.000
121	A	127	VAL	0	-0.005	-0.003	7.564	0.150	0.150	0.000	0.000	0.000	0.000
122	A	128	PRO	0	0.040	0.027	9.703	0.227	0.227	0.000	0.000	0.000	0.000
123	A	129	LEU	0	-0.016	-0.002	12.320	-0.673	-0.673	0.000	0.000	0.000	0.000
124	A	130	GLU	-1	-0.979	-0.996	6.975	22.356	22.356	0.000	0.000	0.000	0.000
125	A	131	GLU	-1	-1.009	-1.009	7.884	24.963	24.963	0.000	0.000	0.000	0.000
126	A	132	GLU	-1	-0.960	-0.962	10.603	14.887	14.887	0.000	0.000	0.000	0.000
127	A	133	TRP	0	-0.073	-0.064	14.128	-0.497	-0.497	0.000	0.000	0.000	0.000
128	A	134	GLY	0	-0.052	-0.005	11.540	-0.563	-0.563	0.000	0.000	0.000	0.000
129	A	135	GLU	-1	-0.826	-0.909	11.347	14.615	14.615	0.000	0.000	0.000	0.000
130	A	136	VAL	0	0.085	0.034	11.894	-0.805	-0.805	0.000	0.000	0.000	0.000
131	A	137	TYR	0	-0.090	-0.058	14.480	-0.875	-0.875	0.000	0.000	0.000	0.000
132	A	138	ALA	0	0.033	0.019	16.769	-0.629	-0.629	0.000	0.000	0.000	0.000
133	A	139	ALA	0	0.065	0.057	16.817	-0.531	-0.531	0.000	0.000	0.000	0.000
134	A	140	PHE	0	-0.049	-0.038	18.146	-0.530	-0.530	0.000	0.000	0.000	0.000
135	A	141	GLU	-1	-0.817	-0.914	20.790	10.918	10.918	0.000	0.000	0.000	0.000
136	A	142	ASP	-1	-0.832	-0.906	21.775	10.938	10.938	0.000	0.000	0.000	0.000
137	A	143	ALA	0	-0.076	-0.035	22.921	-0.401	-0.401	0.000	0.000	0.000	0.000
138	A	144	ALA	0	-0.022	-0.011	24.700	-0.377	-0.377	0.000	0.000	0.000	0.000
139	A	145	LYS	1	0.830	0.933	26.601	-9.752	-9.752	0.000	0.000	0.000	0.000
140	A	146	ASP	-1	-0.912	-0.967	27.268	9.172	9.172	0.000	0.000	0.000	0.000
141	A	147	GLY	0	-0.001	0.017	28.224	-0.171	-0.171	0.000	0.000	0.000	0.000
142	A	148	ILE	0	0.015	-0.014	23.956	0.280	0.280	0.000	0.000	0.000	0.000
143	A	149	GLU	-1	-0.950	-0.987	24.985	9.750	9.750	0.000	0.000	0.000	0.000
144	A	150	VAL	0	-0.004	0.019	22.679	0.190	0.190	0.000	0.000	0.000	0.000
145	A	151	LEU	0	0.014	-0.008	19.498	0.448	0.448	0.000	0.000	0.000	0.000
146	A	152	LYS	1	0.914	0.964	21.159	-9.380	-9.380	0.000	0.000	0.000	0.000
147	A	153	GLY	0	-0.040	-0.019	21.978	-0.037	-0.037	0.000	0.000	0.000	0.000
148	A	154	HIS	0	0.015	0.015	16.894	0.850	0.850	0.000	0.000	0.000	0.000
149	A	155	VAL	0	-0.016	0.003	16.951	0.757	0.757	0.000	0.000	0.000	0.000
150	A	156	PRO	0	-0.025	-0.015	18.369	-0.634	-0.634	0.000	0.000	0.000	0.000
151	A	157	ASP	-1	-0.859	-0.945	21.619	10.621	10.621	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.972	-0.991	23.775	11.478	11.478	0.000	0.000	0.000	0.000
153	A	159	TRP	0	0.025	-0.018	19.401	-0.304	-0.304	0.000	0.000	0.000	0.000
154	A	160	LEU	0	-0.007	0.004	23.156	-0.150	-0.150	0.000	0.000	0.000	0.000
155	A	161	PRO	0	-0.011	-0.008	25.444	-0.194	-0.194	0.000	0.000	0.000	0.000
156	A	162	VAL	0	0.014	0.018	25.130	-0.191	-0.191	0.000	0.000	0.000	0.000
157	A	163	LEU	0	0.025	-0.002	20.202	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	164	LYS	1	0.881	0.957	24.314	-8.999	-8.999	0.000	0.000	0.000	0.000
159	A	165	GLU	-1	-0.924	-0.955	27.335	8.934	8.934	0.000	0.000	0.000	0.000
160	A	166	ILE	0	-0.025	-0.015	23.805	-0.168	-0.168	0.000	0.000	0.000	0.000
161	A	167	VAL	0	0.020	-0.006	22.747	-0.060	-0.060	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.880	-0.947	25.501	8.693	8.693	0.000	0.000	0.000	0.000
163	A	169	ASN	0	-0.113	-0.050	28.851	-0.430	-0.430	0.000	0.000	0.000	0.000
164	A	170	TYR	0	-0.083	-0.041	25.906	-0.192	-0.192	0.000	0.000	0.000	0.000
165	A	171	VAL	0	-0.096	-0.042	22.864	0.203	0.203	0.000	0.000	0.000	0.000
166	A	172	GLU	-1	-0.955	-0.965	25.903	8.691	8.691	0.000	0.000	0.000	0.000
167	A	173	VAL	0	0.019	0.018	26.653	0.279	0.279	0.000	0.000	0.000	0.000
168	A	174	PRO	0	-0.048	-0.024	25.045	-0.371	-0.371	0.000	0.000	0.000	0.000

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