FMO DATABASE

FMODB ID: 431QN

Calculation Name: 3R7G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3R7G

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NZ56

Base Structure: X-ray

Registration Date: 2023-06-20

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	154
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1534092.3012
FMO2-HF: Nuclear repulsion	1470857.084577
FMO2-HF: Total energy	-63235.216623
FMO2-MP2: Total energy	-63414.234055

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:37:ARG)

Summations of interaction energy for fragment #1(A:37:ARG)

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.
-155.383	-157.342	31.968	-15.492	-14.519	-0.141

Interaction energy analysis for fragmet #1(A:37:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.850 / q_NPA : 0.892

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	39	ALA	0	-0.022	-0.019	2.482	3.338	7.334	0.169	-1.986	-2.180	-0.003
4	A	40	LEU	0	-0.011	0.011	2.946	-21.397	-17.920	1.091	-1.727	-2.841	-0.011
5	A	41	SER	0	-0.044	-0.026	3.563	13.529	13.960	0.000	-0.139	-0.292	0.000
6	A	42	LEU	0	0.070	0.017	5.524	-0.154	-0.154	0.000	0.000	0.000	0.000
7	A	43	GLU	-1	-0.962	-0.990	7.287	-30.119	-30.119	0.000	0.000	0.000	0.000
8	A	44	GLU	-1	-0.809	-0.874	1.748	-131.776	-143.865	30.476	-10.770	-7.617	-0.125
9	A	45	ILE	0	0.032	0.021	6.058	2.537	2.537	0.000	0.000	0.000	0.000
10	A	46	LEU	0	-0.006	-0.001	8.454	2.245	2.245	0.000	0.000	0.000	0.000
11	A	47	ARG	1	0.915	0.961	8.292	29.405	29.405	0.000	0.000	0.000	0.000
12	A	48	LEU	0	-0.037	-0.017	5.495	1.211	1.211	0.000	0.000	0.000	0.000
13	A	49	TYR	0	0.008	0.002	9.564	2.402	2.402	0.000	0.000	0.000	0.000
14	A	50	ASN	0	-0.075	-0.030	12.601	1.626	1.626	0.000	0.000	0.000	0.000
15	A	51	GLN	0	-0.029	-0.012	14.577	1.669	1.669	0.000	0.000	0.000	0.000
16	A	52	PRO	0	-0.011	0.014	15.349	-1.409	-1.409	0.000	0.000	0.000	0.000
17	A	53	ILE	0	0.005	0.018	14.392	-0.257	-0.257	0.000	0.000	0.000	0.000
18	A	54	ASN	0	0.035	0.008	16.999	1.228	1.228	0.000	0.000	0.000	0.000
19	A	55	GLU	-1	-0.761	-0.900	19.885	-12.662	-12.662	0.000	0.000	0.000	0.000
20	A	56	GLU	-1	-0.779	-0.837	21.478	-13.334	-13.334	0.000	0.000	0.000	0.000
21	A	57	GLN	0	0.051	0.002	16.316	-0.234	-0.234	0.000	0.000	0.000	0.000
22	A	58	ALA	0	0.033	0.034	17.616	-0.768	-0.768	0.000	0.000	0.000	0.000
23	A	59	TRP	0	0.030	0.001	19.240	-0.191	-0.191	0.000	0.000	0.000	0.000
24	A	60	ALA	0	0.001	-0.004	18.247	0.082	0.082	0.000	0.000	0.000	0.000
25	A	61	VAL	0	0.034	0.012	14.135	-0.417	-0.417	0.000	0.000	0.000	0.000
26	A	62	CYS	0	-0.040	0.005	16.609	-0.061	-0.061	0.000	0.000	0.000	0.000
27	A	63	TYR	0	0.022	0.001	19.461	0.494	0.494	0.000	0.000	0.000	0.000
28	A	64	GLN	0	-0.010	-0.027	16.034	1.275	1.275	0.000	0.000	0.000	0.000
29	A	65	CYS	0	-0.046	-0.002	15.493	-0.228	-0.228	0.000	0.000	0.000	0.000
30	A	66	CYS	0	-0.003	-0.003	16.757	0.574	0.574	0.000	0.000	0.000	0.000
31	A	67	GLY	0	0.009	-0.001	20.142	0.651	0.651	0.000	0.000	0.000	0.000
32	A	68	SER	0	-0.023	-0.053	15.492	0.803	0.803	0.000	0.000	0.000	0.000
33	A	69	LEU	0	-0.013	0.003	17.434	0.458	0.458	0.000	0.000	0.000	0.000
34	A	70	ARG	1	0.929	0.975	19.660	12.663	12.663	0.000	0.000	0.000	0.000
35	A	71	ALA	0	-0.075	-0.048	20.347	0.665	0.665	0.000	0.000	0.000	0.000
36	A	72	ALA	0	0.029	0.013	18.949	0.422	0.422	0.000	0.000	0.000	0.000
37	A	73	ALA	0	0.035	0.019	21.086	0.444	0.444	0.000	0.000	0.000	0.000
38	A	74	ARG	1	0.921	0.963	23.943	12.824	12.824	0.000	0.000	0.000	0.000
39	A	75	ARG	1	0.882	0.944	23.240	12.154	12.154	0.000	0.000	0.000	0.000
40	A	76	ARG	1	0.923	0.962	25.045	10.229	10.229	0.000	0.000	0.000	0.000
41	A	77	GLN	0	0.031	0.023	19.950	-0.355	-0.355	0.000	0.000	0.000	0.000
42	A	78	PRO	0	-0.007	-0.006	20.471	0.312	0.312	0.000	0.000	0.000	0.000
43	A	79	ARG	1	0.868	0.937	20.233	11.247	11.247	0.000	0.000	0.000	0.000
44	A	80	HIS	0	0.039	0.016	17.196	0.339	0.339	0.000	0.000	0.000	0.000
45	A	81	ARG	1	0.865	0.929	18.745	12.431	12.431	0.000	0.000	0.000	0.000
46	A	82	VAL	0	-0.007	-0.006	14.411	-0.867	-0.867	0.000	0.000	0.000	0.000
47	A	83	ARG	1	0.957	0.966	15.661	15.754	15.754	0.000	0.000	0.000	0.000
48	A	84	SER	0	0.052	0.022	11.997	0.099	0.099	0.000	0.000	0.000	0.000
49	A	85	ALA	0	0.096	0.043	10.950	-0.436	-0.436	0.000	0.000	0.000	0.000
50	A	86	ALA	0	0.043	0.033	7.678	-2.253	-2.253	0.000	0.000	0.000	0.000
51	A	87	GLN	0	-0.034	-0.033	7.810	-2.687	-2.687	0.000	0.000	0.000	0.000
52	A	88	ILE	0	0.010	0.016	10.042	0.523	0.523	0.000	0.000	0.000	0.000
53	A	89	ARG	1	0.876	0.946	5.224	35.318	35.318	0.000	0.000	0.000	0.000
54	A	90	VAL	0	0.061	0.032	7.488	4.214	4.214	0.000	0.000	0.000	0.000
55	A	91	TRP	0	-0.016	-0.029	6.906	-6.784	-6.784	0.000	0.000	0.000	0.000
56	A	92	ARG	1	0.922	0.962	2.793	35.089	36.017	0.084	-0.446	-0.566	0.001
57	A	93	ASP	-1	-0.893	-0.958	8.006	-20.699	-20.699	0.000	0.000	0.000	0.000
58	A	94	GLY	0	0.007	0.000	10.935	1.974	1.974	0.000	0.000	0.000	0.000
59	A	95	ALA	0	0.000	0.024	12.189	1.263	1.263	0.000	0.000	0.000	0.000
60	A	96	VAL	0	0.040	0.012	11.631	-2.194	-2.194	0.000	0.000	0.000	0.000
61	A	97	THR	0	-0.006	0.038	10.305	1.735	1.735	0.000	0.000	0.000	0.000
62	A	98	LEU	0	-0.017	-0.004	11.244	-1.505	-1.505	0.000	0.000	0.000	0.000
63	A	99	ALA	0	-0.042	-0.014	9.325	0.763	0.763	0.000	0.000	0.000	0.000
64	A	100	PRO	0	0.017	-0.003	11.373	0.712	0.712	0.000	0.000	0.000	0.000
65	A	101	ALA	0	-0.013	-0.014	12.402	-1.532	-1.532	0.000	0.000	0.000	0.000
66	A	102	ALA	0	-0.024	-0.013	12.232	0.594	0.594	0.000	0.000	0.000	0.000
67	A	103	ASP	-1	-0.952	-0.958	13.878	-16.811	-16.811	0.000	0.000	0.000	0.000
68	A	119	GLN	0	-0.003	-0.010	27.675	-0.185	-0.185	0.000	0.000	0.000	0.000
69	A	120	CYS	0	0.018	0.010	23.537	-0.256	-0.256	0.000	0.000	0.000	0.000
70	A	121	MET	0	0.001	0.012	26.099	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	122	GLU	-1	-0.876	-0.941	25.188	-12.037	-12.037	0.000	0.000	0.000	0.000
72	A	123	THR	0	0.068	0.007	24.982	-0.470	-0.470	0.000	0.000	0.000	0.000
73	A	124	GLU	-1	-0.717	-0.847	24.979	-11.628	-11.628	0.000	0.000	0.000	0.000
74	A	125	VAL	0	-0.064	-0.027	19.443	-0.455	-0.455	0.000	0.000	0.000	0.000
75	A	126	ILE	0	-0.023	-0.011	21.052	-0.639	-0.639	0.000	0.000	0.000	0.000
76	A	127	GLU	-1	-0.833	-0.882	22.713	-11.922	-11.922	0.000	0.000	0.000	0.000
77	A	128	SER	0	-0.055	-0.025	19.834	-0.525	-0.525	0.000	0.000	0.000	0.000
78	A	129	LEU	0	-0.008	-0.017	16.728	-0.802	-0.802	0.000	0.000	0.000	0.000
79	A	130	GLY	0	0.038	0.013	19.076	-0.498	-0.498	0.000	0.000	0.000	0.000
80	A	131	ILE	0	0.018	0.010	20.253	-0.205	-0.205	0.000	0.000	0.000	0.000
81	A	132	ILE	0	-0.054	-0.024	14.351	-0.415	-0.415	0.000	0.000	0.000	0.000
82	A	133	ILE	0	-0.021	-0.022	16.041	-0.878	-0.878	0.000	0.000	0.000	0.000
83	A	134	TYR	0	0.063	0.037	18.096	-0.483	-0.483	0.000	0.000	0.000	0.000
84	A	135	LYS	1	0.980	0.974	17.499	14.877	14.877	0.000	0.000	0.000	0.000
85	A	136	ALA	0	-0.039	-0.011	14.844	-0.439	-0.439	0.000	0.000	0.000	0.000
86	A	137	LEU	0	-0.055	-0.030	16.404	-0.228	-0.228	0.000	0.000	0.000	0.000
87	A	138	ASP	-1	-0.872	-0.936	19.725	-13.410	-13.410	0.000	0.000	0.000	0.000
88	A	139	TYR	0	-0.036	-0.015	13.524	-0.249	-0.249	0.000	0.000	0.000	0.000
89	A	140	GLY	0	-0.021	-0.017	18.221	0.051	0.051	0.000	0.000	0.000	0.000
90	A	141	LEU	0	-0.014	0.015	19.788	0.467	0.467	0.000	0.000	0.000	0.000
91	A	142	LYS	1	0.878	0.931	23.364	10.748	10.748	0.000	0.000	0.000	0.000
92	A	143	GLU	-1	-0.903	-0.963	25.773	-11.523	-11.523	0.000	0.000	0.000	0.000
93	A	144	ASN	0	-0.080	-0.034	27.297	0.086	0.086	0.000	0.000	0.000	0.000
94	A	145	GLU	-1	-0.953	-0.975	26.589	-11.281	-11.281	0.000	0.000	0.000	0.000
95	A	146	GLU	-1	-0.883	-0.936	27.257	-10.859	-10.859	0.000	0.000	0.000	0.000
96	A	147	ARG	1	0.806	0.904	20.596	14.452	14.452	0.000	0.000	0.000	0.000
97	A	148	GLU	-1	-0.924	-0.953	26.867	-9.608	-9.608	0.000	0.000	0.000	0.000
98	A	149	LEU	0	-0.060	-0.030	24.227	-0.418	-0.418	0.000	0.000	0.000	0.000
99	A	150	SER	0	-0.016	-0.018	28.045	0.569	0.569	0.000	0.000	0.000	0.000
100	A	151	PRO	0	0.100	0.026	29.631	-0.187	-0.187	0.000	0.000	0.000	0.000
101	A	152	PRO	0	-0.046	-0.026	30.095	-0.045	-0.045	0.000	0.000	0.000	0.000
102	A	153	LEU	0	-0.003	-0.003	23.305	-0.202	-0.202	0.000	0.000	0.000	0.000
103	A	154	GLU	-1	-0.879	-0.937	26.836	-10.530	-10.530	0.000	0.000	0.000	0.000
104	A	155	GLN	0	0.024	0.010	28.716	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	156	LEU	0	-0.038	-0.002	23.952	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	157	ILE	0	-0.016	-0.023	22.764	-0.209	-0.209	0.000	0.000	0.000	0.000
107	A	158	ASP	-1	-0.800	-0.869	25.975	-10.164	-10.164	0.000	0.000	0.000	0.000
108	A	159	HIS	0	-0.087	-0.061	29.297	0.412	0.412	0.000	0.000	0.000	0.000
109	A	160	MET	0	-0.123	-0.070	21.544	-0.104	-0.104	0.000	0.000	0.000	0.000
110	A	161	ALA	0	-0.024	-0.018	25.290	-0.170	-0.170	0.000	0.000	0.000	0.000
111	A	162	ASN	0	-0.115	-0.060	26.730	0.369	0.369	0.000	0.000	0.000	0.000
112	A	163	THR	0	-0.027	-0.040	28.850	0.074	0.074	0.000	0.000	0.000	0.000
113	A	164	VAL	0	-0.019	0.011	31.393	0.209	0.209	0.000	0.000	0.000	0.000
114	A	165	GLU	-1	-1.021	-1.001	34.161	-8.364	-8.364	0.000	0.000	0.000	0.000
115	A	192	ALA	0	0.027	-0.001	33.922	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	193	ILE	0	0.013	0.017	27.511	0.062	0.062	0.000	0.000	0.000	0.000
117	A	194	ARG	1	0.955	0.971	30.336	8.944	8.944	0.000	0.000	0.000	0.000
118	A	195	SER	0	-0.071	-0.036	27.952	0.033	0.033	0.000	0.000	0.000	0.000
119	A	196	TYR	0	0.074	0.014	22.110	0.014	0.014	0.000	0.000	0.000	0.000
120	A	197	ARG	1	0.885	0.934	25.160	9.953	9.953	0.000	0.000	0.000	0.000
121	A	198	ASP	-1	-0.850	-0.922	27.692	-9.956	-9.956	0.000	0.000	0.000	0.000
122	A	199	VAL	0	0.079	0.040	23.210	0.152	0.152	0.000	0.000	0.000	0.000
123	A	200	MET	0	-0.037	-0.017	22.994	0.044	0.044	0.000	0.000	0.000	0.000
124	A	201	LYS	1	0.923	0.969	25.828	9.575	9.575	0.000	0.000	0.000	0.000
125	A	202	LEU	0	0.050	0.032	28.148	0.184	0.184	0.000	0.000	0.000	0.000
126	A	203	CYS	0	-0.030	0.001	24.177	-0.148	-0.148	0.000	0.000	0.000	0.000
127	A	204	ALA	0	-0.005	-0.003	26.416	-0.064	-0.064	0.000	0.000	0.000	0.000
128	A	205	ALA	0	0.001	0.005	28.365	0.139	0.139	0.000	0.000	0.000	0.000
129	A	206	HIS	1	0.810	0.898	26.069	12.271	12.271	0.000	0.000	0.000	0.000
130	A	207	LEU	0	-0.019	0.002	25.545	-0.035	-0.035	0.000	0.000	0.000	0.000
131	A	208	PRO	0	0.000	0.004	29.674	0.267	0.267	0.000	0.000	0.000	0.000
132	A	209	THR	0	0.005	0.006	31.215	0.421	0.421	0.000	0.000	0.000	0.000
133	A	210	GLU	-1	-0.899	-0.943	30.143	-10.078	-10.078	0.000	0.000	0.000	0.000
134	A	211	SER	0	-0.033	-0.031	29.303	-0.266	-0.266	0.000	0.000	0.000	0.000
135	A	212	ASP	-1	-0.896	-0.946	26.729	-10.921	-10.921	0.000	0.000	0.000	0.000
136	A	213	ALA	0	-0.029	-0.016	25.109	-0.576	-0.576	0.000	0.000	0.000	0.000
137	A	214	PRO	0	-0.063	-0.034	22.621	-0.677	-0.677	0.000	0.000	0.000	0.000
138	A	215	ASN	0	0.039	0.007	21.030	-1.038	-1.038	0.000	0.000	0.000	0.000
139	A	216	HIS	0	-0.042	-0.036	20.622	-0.634	-0.634	0.000	0.000	0.000	0.000
140	A	217	TYR	0	0.016	-0.024	19.976	-0.750	-0.750	0.000	0.000	0.000	0.000
141	A	218	GLN	0	-0.043	-0.017	15.340	-0.209	-0.209	0.000	0.000	0.000	0.000
142	A	219	ALA	0	-0.039	-0.025	15.655	-1.278	-1.278	0.000	0.000	0.000	0.000
143	A	220	VAL	0	0.013	0.010	16.184	-0.802	-0.802	0.000	0.000	0.000	0.000
144	A	221	CYS	0	-0.037	-0.010	13.163	-0.956	-0.956	0.000	0.000	0.000	0.000
145	A	222	ARG	1	0.951	0.979	11.685	15.813	15.813	0.000	0.000	0.000	0.000
146	A	223	ALA	0	-0.005	0.000	11.456	-1.312	-1.312	0.000	0.000	0.000	0.000
147	A	224	LEU	0	0.022	0.022	11.676	-0.748	-0.748	0.000	0.000	0.000	0.000
148	A	225	PHE	0	-0.031	-0.016	3.462	-2.029	-1.616	0.004	-0.089	-0.329	0.000
149	A	226	ALA	0	-0.031	-0.024	7.871	-2.409	-2.409	0.000	0.000	0.000	0.000
150	A	227	GLU	-1	-0.874	-0.933	9.631	-20.047	-20.047	0.000	0.000	0.000	0.000
151	A	228	THR	0	-0.046	-0.036	7.336	0.087	0.087	0.000	0.000	0.000	0.000
152	A	229	MET	0	-0.090	-0.057	3.754	-7.110	-6.225	0.144	-0.335	-0.694	-0.003
153	A	230	GLU	-1	-0.980	-0.962	7.183	-20.249	-20.249	0.000	0.000	0.000	0.000
154	A	231	LEU	0	-0.088	-0.023	9.084	-0.066	-0.066	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:ARG)