FMO DATABASE

FMODB ID: LN3G9

Calculation Name: 2FR2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FR2

Chain ID: A

ChEMBL ID:

UniProt ID: P9WFG7

Base Structure: X-ray

Registration Date: 2023-09-23

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	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1515349.32568
FMO2-HF: Nuclear repulsion	1454659.48732
FMO2-HF: Total energy	-60689.83836
FMO2-MP2: Total energy	-60869.198515

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:4:ASP)

Summations of interaction energy for fragment #1(A:4:ASP)

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.
-31.413	-24.781	2.225	-4.364	-4.494	0.049

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.884 / q_NPA : -0.947

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	6	ALA	0	0.007	0.007	3.844	-9.912	-7.829	-0.006	-1.142	-0.935	0.006
4	A	7	PRO	0	0.072	0.013	5.779	-0.859	-0.859	0.000	0.000	0.000	0.000
5	A	8	ALA	0	-0.046	-0.023	7.998	-0.940	-0.940	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.008	0.008	7.669	-1.838	-1.838	0.000	0.000	0.000	0.000
7	A	10	GLN	0	0.024	0.022	7.897	2.650	2.650	0.000	0.000	0.000	0.000
8	A	11	ALA	0	-0.018	-0.006	10.211	0.032	0.032	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.027	0.015	12.413	-0.883	-0.883	0.000	0.000	0.000	0.000
10	A	13	SER	0	0.001	-0.006	8.383	0.304	0.304	0.000	0.000	0.000	0.000
11	A	14	PRO	0	0.022	0.010	9.967	1.350	1.350	0.000	0.000	0.000	0.000
12	A	15	LEU	0	0.039	0.021	12.562	-1.142	-1.142	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.060	-0.005	6.318	-0.056	-0.056	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.016	0.007	10.495	-0.555	-0.555	0.000	0.000	0.000	0.000
15	A	18	SER	0	-0.007	-0.009	12.219	-0.364	-0.364	0.000	0.000	0.000	0.000
16	A	19	TRP	0	-0.028	-0.011	14.786	-0.809	-0.809	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.004	-0.007	18.889	-0.225	-0.225	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.016	0.012	22.570	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.799	0.875	25.874	-9.720	-9.720	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.060	0.028	29.132	0.183	0.183	0.000	0.000	0.000	0.000
21	A	24	ALA	0	-0.044	-0.013	30.694	-0.312	-0.312	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.051	0.023	33.070	0.253	0.253	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.790	0.884	34.975	-8.895	-8.895	0.000	0.000	0.000	0.000
24	A	27	TYR	0	0.039	-0.022	37.389	0.136	0.136	0.000	0.000	0.000	0.000
25	A	28	PRO	0	0.014	0.027	39.911	-0.122	-0.122	0.000	0.000	0.000	0.000
26	A	29	THR	0	-0.030	-0.009	41.845	-0.114	-0.114	0.000	0.000	0.000	0.000
27	A	30	ILE	0	-0.051	-0.016	37.830	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.948	0.973	42.272	-7.073	-7.073	0.000	0.000	0.000	0.000
29	A	32	PRO	0	0.015	-0.004	39.605	0.166	0.166	0.000	0.000	0.000	0.000
30	A	33	PHE	0	-0.054	-0.010	32.999	-0.150	-0.150	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.791	-0.872	34.598	9.163	9.163	0.000	0.000	0.000	0.000
32	A	35	TYR	0	-0.102	-0.059	27.822	-0.345	-0.345	0.000	0.000	0.000	0.000
33	A	36	LEU	0	0.015	0.010	28.434	0.086	0.086	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.744	-0.864	23.516	13.027	13.027	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.817	-0.870	21.367	13.511	13.511	0.000	0.000	0.000	0.000
36	A	39	VAL	0	0.013	0.002	17.145	-0.182	-0.182	0.000	0.000	0.000	0.000
37	A	40	VAL	0	-0.038	-0.014	13.037	0.496	0.496	0.000	0.000	0.000	0.000
38	A	41	PHE	0	0.034	0.024	11.965	-0.544	-0.544	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.004	-0.011	8.791	1.868	1.868	0.000	0.000	0.000	0.000
40	A	43	HIS	0	0.022	0.020	2.457	-30.429	-25.997	2.233	-3.164	-3.501	0.043
41	A	44	VAL	0	0.001	0.001	6.583	1.655	1.655	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.050	0.026	4.347	-2.010	-1.889	-0.001	-0.054	-0.067	0.000
43	A	46	LYS	1	0.890	0.952	5.109	-28.354	-28.358	-0.001	-0.004	0.009	0.000
44	A	47	PRO	0	0.009	-0.007	8.491	1.949	1.949	0.000	0.000	0.000	0.000
45	A	48	PHE	0	-0.023	-0.022	10.161	-2.385	-2.385	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.019	0.027	9.039	3.193	3.193	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.023	-0.025	10.796	-1.716	-1.716	0.000	0.000	0.000	0.000
48	A	51	TYR	0	-0.036	-0.048	12.773	1.183	1.183	0.000	0.000	0.000	0.000
49	A	52	THR	0	-0.022	0.001	15.663	-0.705	-0.705	0.000	0.000	0.000	0.000
50	A	53	GLN	0	0.047	0.003	18.316	0.154	0.154	0.000	0.000	0.000	0.000
51	A	54	GLN	0	-0.037	-0.032	21.347	-0.302	-0.302	0.000	0.000	0.000	0.000
52	A	55	THR	0	0.010	-0.002	24.327	-0.084	-0.084	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.799	0.883	25.609	-12.285	-12.285	0.000	0.000	0.000	0.000
54	A	57	ALA	0	-0.008	-0.011	30.472	-0.046	-0.046	0.000	0.000	0.000	0.000
55	A	58	VAL	0	0.015	0.004	33.140	0.096	0.096	0.000	0.000	0.000	0.000
56	A	59	ALA	0	-0.048	-0.013	34.506	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.764	-0.881	36.651	8.692	8.692	0.000	0.000	0.000	0.000
58	A	61	GLY	0	0.019	0.026	32.408	0.132	0.132	0.000	0.000	0.000	0.000
59	A	62	LYS	1	0.805	0.881	31.986	-8.381	-8.381	0.000	0.000	0.000	0.000
60	A	63	PRO	0	0.030	0.004	29.947	0.060	0.060	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.056	-0.024	30.397	-0.407	-0.407	0.000	0.000	0.000	0.000
62	A	65	HIS	0	0.010	0.034	26.496	-0.337	-0.337	0.000	0.000	0.000	0.000
63	A	66	SER	0	0.014	0.012	24.506	0.111	0.111	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.790	-0.845	22.443	12.934	12.934	0.000	0.000	0.000	0.000
65	A	68	THR	0	0.010	-0.002	19.501	0.900	0.900	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.034	0.017	18.272	-0.925	-0.925	0.000	0.000	0.000	0.000
67	A	70	TYR	0	-0.049	-0.029	14.123	0.979	0.979	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.036	0.033	14.596	-1.167	-1.167	0.000	0.000	0.000	0.000
69	A	72	ARG	1	0.821	0.874	14.064	-14.502	-14.502	0.000	0.000	0.000	0.000
70	A	73	VAL	0	0.035	0.020	13.694	-0.800	-0.800	0.000	0.000	0.000	0.000
71	A	74	CYS	0	-0.093	-0.036	15.078	0.257	0.257	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.939	0.957	15.892	-13.385	-13.385	0.000	0.000	0.000	0.000
73	A	76	PRO	0	0.020	-0.006	13.902	-0.163	-0.163	0.000	0.000	0.000	0.000
74	A	77	GLY	0	0.027	0.018	16.441	-0.875	-0.875	0.000	0.000	0.000	0.000
75	A	78	CYS	0	-0.028	-0.010	19.022	-0.956	-0.956	0.000	0.000	0.000	0.000
76	A	79	VAL	0	-0.011	-0.017	17.022	1.089	1.089	0.000	0.000	0.000	0.000
77	A	80	GLU	-1	-0.746	-0.834	18.832	14.124	14.124	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.012	0.006	18.929	1.137	1.137	0.000	0.000	0.000	0.000
79	A	82	VAL	0	-0.011	-0.007	19.584	-0.861	-0.861	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.022	-0.002	20.093	0.788	0.788	0.000	0.000	0.000	0.000
81	A	84	ALA	0	0.001	-0.003	22.725	-0.717	-0.717	0.000	0.000	0.000	0.000
82	A	85	HIS	1	0.835	0.888	24.567	-11.517	-11.517	0.000	0.000	0.000	0.000
83	A	86	PRO	0	0.008	0.009	26.955	-0.309	-0.309	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.040	-0.019	29.451	-0.235	-0.235	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.002	0.006	31.141	-0.339	-0.339	0.000	0.000	0.000	0.000
86	A	89	ILE	0	-0.006	-0.002	30.139	-0.237	-0.237	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.031	-0.022	26.848	0.318	0.318	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.746	-0.836	25.316	11.972	11.972	0.000	0.000	0.000	0.000
89	A	92	ILE	0	-0.043	-0.024	23.566	0.623	0.623	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.773	-0.918	23.986	11.557	11.557	0.000	0.000	0.000	0.000
91	A	94	VAL	0	-0.016	-0.009	23.361	0.809	0.809	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.034	0.007	23.329	-0.555	-0.555	0.000	0.000	0.000	0.000
93	A	96	THR	0	-0.057	-0.019	22.341	0.345	0.345	0.000	0.000	0.000	0.000
94	A	97	TYR	0	0.026	0.013	15.652	0.307	0.307	0.000	0.000	0.000	0.000
95	A	98	SER	0	-0.036	-0.009	21.685	0.049	0.049	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.011	0.002	17.147	0.390	0.390	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.015	-0.005	20.531	-0.651	-0.651	0.000	0.000	0.000	0.000
98	A	101	GLY	0	-0.011	-0.009	20.886	-0.226	-0.226	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.951	-0.978	18.472	17.146	17.146	0.000	0.000	0.000	0.000
100	A	103	VAL	0	0.005	0.006	19.848	0.203	0.203	0.000	0.000	0.000	0.000
101	A	104	ILE	0	-0.046	-0.021	15.565	0.205	0.205	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.862	-0.912	20.160	11.958	11.958	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.035	-0.036	17.703	0.396	0.396	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.830	-0.874	22.373	11.363	11.363	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.050	-0.028	20.852	0.304	0.304	0.000	0.000	0.000	0.000
106	A	109	SER	0	0.064	-0.003	25.518	-0.506	-0.506	0.000	0.000	0.000	0.000
107	A	110	THR	0	-0.027	-0.011	28.077	-0.033	-0.033	0.000	0.000	0.000	0.000
108	A	111	ARG	1	0.777	0.846	29.546	-9.746	-9.746	0.000	0.000	0.000	0.000
109	A	112	ALA	0	-0.061	-0.014	28.562	-0.335	-0.335	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.942	-0.975	28.684	10.731	10.731	0.000	0.000	0.000	0.000
111	A	114	GLY	0	-0.002	0.020	27.764	0.378	0.378	0.000	0.000	0.000	0.000
112	A	115	SER	0	-0.059	-0.037	28.491	-0.500	-0.500	0.000	0.000	0.000	0.000
113	A	116	ILE	0	0.009	0.005	29.104	0.325	0.325	0.000	0.000	0.000	0.000
114	A	117	GLY	0	-0.021	0.010	30.663	-0.300	-0.300	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.038	-0.023	32.144	0.164	0.164	0.000	0.000	0.000	0.000
116	A	119	ALA	0	0.025	0.012	33.917	-0.153	-0.153	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.002	-0.019	35.615	-0.132	-0.132	0.000	0.000	0.000	0.000
118	A	121	THR	0	-0.002	0.004	37.831	-0.152	-0.152	0.000	0.000	0.000	0.000
119	A	122	ALA	0	-0.051	-0.004	35.424	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	123	LYS	1	0.947	0.967	37.071	-8.187	-8.187	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.839	-0.929	37.053	7.938	7.938	0.000	0.000	0.000	0.000
122	A	125	VAL	0	-0.003	-0.007	33.042	-0.146	-0.146	0.000	0.000	0.000	0.000
123	A	126	THR	0	-0.008	-0.013	35.646	0.023	0.023	0.000	0.000	0.000	0.000
124	A	127	ALA	0	-0.026	-0.012	33.206	0.014	0.014	0.000	0.000	0.000	0.000
125	A	128	LEU	0	-0.020	-0.003	28.970	-0.239	-0.239	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.719	-0.790	29.225	10.141	10.141	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.737	0.817	23.753	-13.172	-13.172	0.000	0.000	0.000	0.000
128	A	131	SER	0	-0.041	-0.026	26.151	0.141	0.141	0.000	0.000	0.000	0.000
129	A	132	TYR	0	0.009	-0.016	21.565	-0.095	-0.095	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.861	0.915	22.910	-12.305	-12.305	0.000	0.000	0.000	0.000
131	A	134	ILE	0	-0.043	-0.028	16.822	0.149	0.149	0.000	0.000	0.000	0.000
132	A	135	ASP	-1	-0.827	-0.903	20.236	13.255	13.255	0.000	0.000	0.000	0.000
133	A	136	GLY	0	0.073	0.040	18.957	-0.327	-0.327	0.000	0.000	0.000	0.000
134	A	137	ASP	-1	-0.845	-0.901	17.551	18.708	18.708	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.874	-0.931	19.479	12.064	12.064	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.010	0.011	18.280	0.288	0.288	0.000	0.000	0.000	0.000
137	A	140	SER	0	0.007	0.000	21.642	-0.550	-0.550	0.000	0.000	0.000	0.000
138	A	141	TYR	0	-0.045	-0.053	23.932	0.144	0.144	0.000	0.000	0.000	0.000
139	A	142	SER	0	-0.013	-0.002	26.218	-0.541	-0.541	0.000	0.000	0.000	0.000
140	A	143	LEU	0	0.041	0.026	27.191	0.197	0.197	0.000	0.000	0.000	0.000
141	A	144	GLN	0	-0.039	-0.044	29.807	-0.466	-0.466	0.000	0.000	0.000	0.000
142	A	145	MET	0	0.022	0.010	32.223	0.289	0.289	0.000	0.000	0.000	0.000
143	A	146	ARG	1	0.868	0.955	34.543	-8.851	-8.851	0.000	0.000	0.000	0.000
144	A	147	ALA	0	0.056	0.015	36.756	0.180	0.180	0.000	0.000	0.000	0.000
145	A	148	VAL	0	-0.007	0.005	38.762	-0.166	-0.166	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.004	0.007	41.928	-0.158	-0.158	0.000	0.000	0.000	0.000
147	A	150	GLN	0	-0.074	-0.026	41.241	-0.231	-0.231	0.000	0.000	0.000	0.000
148	A	151	PRO	0	-0.003	-0.009	41.098	0.172	0.172	0.000	0.000	0.000	0.000
149	A	152	LEU	0	-0.006	-0.004	34.110	0.003	0.003	0.000	0.000	0.000	0.000
150	A	153	GLN	0	-0.010	-0.005	37.095	-0.218	-0.218	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.781	-0.866	34.922	9.169	9.169	0.000	0.000	0.000	0.000
152	A	155	HIS	0	-0.097	-0.060	32.650	-0.132	-0.132	0.000	0.000	0.000	0.000
153	A	156	LEU	0	0.011	0.005	29.524	-0.157	-0.157	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.020	0.016	29.447	0.081	0.081	0.000	0.000	0.000	0.000
155	A	158	ALA	0	-0.014	0.000	26.528	-0.292	-0.292	0.000	0.000	0.000	0.000
156	A	159	VAL	0	0.023	0.019	25.969	0.192	0.192	0.000	0.000	0.000	0.000
157	A	160	LEU	0	-0.085	-0.035	21.233	-0.156	-0.156	0.000	0.000	0.000	0.000
158	A	161	HIS	0	-0.007	-0.020	21.602	0.190	0.190	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.788	0.894	13.388	-21.327	-21.327	0.000	0.000	0.000	0.000
160	A	163	GLN	0	-0.095	-0.056	17.503	-1.003	-1.003	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.857	0.908	16.280	-15.403	-15.403	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)