FMO DATABASE

FMODB ID: 98V72

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1514029.612476
FMO2-HF: Nuclear repulsion	1453339.524684
FMO2-HF: Total energy	-60690.087792
FMO2-MP2: Total energy	-60869.313486

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.
-46.326	-41.52	7.281	-5.768	-6.32	0.075

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 : -0.816 / q_NPA : -0.916

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	0.022	0.018	3.823	-11.700	-9.654	0.030	-1.170	-0.906	0.008
4	A	7	PRO	0	0.038	-0.002	5.935	-1.161	-1.161	0.000	0.000	0.000	0.000
5	A	8	ALA	0	-0.031	-0.011	8.335	-0.976	-0.976	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.017	0.008	7.662	-1.774	-1.774	0.000	0.000	0.000	0.000
7	A	10	GLN	0	0.019	0.019	7.546	3.654	3.654	0.000	0.000	0.000	0.000
8	A	11	ALA	0	-0.016	-0.006	9.441	-0.197	-0.197	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.024	0.017	11.399	-1.204	-1.204	0.000	0.000	0.000	0.000
10	A	13	SER	0	-0.009	-0.010	7.524	0.343	0.343	0.000	0.000	0.000	0.000
11	A	14	PRO	0	0.031	0.012	8.912	1.358	1.358	0.000	0.000	0.000	0.000
12	A	15	LEU	0	0.059	0.030	11.556	-1.363	-1.363	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.063	-0.015	5.472	0.170	0.170	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.018	0.007	9.681	-1.179	-1.179	0.000	0.000	0.000	0.000
15	A	18	SER	0	-0.003	-0.009	11.590	-0.277	-0.277	0.000	0.000	0.000	0.000
16	A	19	TRP	0	-0.020	-0.005	13.844	-0.910	-0.910	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.007	-0.001	18.193	-0.236	-0.236	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.018	0.013	21.923	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.792	0.863	25.256	-9.893	-9.893	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.073	0.035	28.171	0.223	0.223	0.000	0.000	0.000	0.000
21	A	24	ALA	0	-0.033	-0.004	29.834	-0.314	-0.314	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.040	0.021	32.296	0.275	0.275	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.809	0.884	34.387	-9.110	-9.110	0.000	0.000	0.000	0.000
24	A	27	TYR	0	0.040	-0.007	36.779	0.158	0.158	0.000	0.000	0.000	0.000
25	A	28	PRO	0	-0.004	0.013	39.433	-0.129	-0.129	0.000	0.000	0.000	0.000
26	A	29	THR	0	-0.027	-0.003	41.819	-0.126	-0.126	0.000	0.000	0.000	0.000
27	A	30	ILE	0	-0.038	-0.011	37.336	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.944	0.971	41.830	-7.195	-7.195	0.000	0.000	0.000	0.000
29	A	32	PRO	0	0.018	-0.001	39.033	0.179	0.179	0.000	0.000	0.000	0.000
30	A	33	PHE	0	-0.063	-0.016	32.744	-0.170	-0.170	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.783	-0.863	33.978	9.387	9.387	0.000	0.000	0.000	0.000
32	A	35	TYR	0	-0.098	-0.054	27.241	-0.369	-0.369	0.000	0.000	0.000	0.000
33	A	36	LEU	0	0.023	0.013	27.909	0.105	0.105	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.751	-0.870	23.048	13.402	13.402	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.805	-0.857	21.088	13.823	13.823	0.000	0.000	0.000	0.000
36	A	39	VAL	0	0.006	0.003	16.860	-0.174	-0.174	0.000	0.000	0.000	0.000
37	A	40	VAL	0	-0.035	-0.014	12.958	0.507	0.507	0.000	0.000	0.000	0.000
38	A	41	PHE	0	0.035	0.025	11.281	-0.461	-0.461	0.000	0.000	0.000	0.000
39	A	42	ALA	0	0.001	-0.003	8.272	2.109	2.109	0.000	0.000	0.000	0.000
40	A	43	HIS	0	0.025	0.011	2.193	-39.922	-37.283	7.253	-4.550	-5.342	0.067
41	A	44	VAL	0	0.000	0.000	6.324	1.523	1.523	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.027	0.019	4.204	-3.811	-3.720	-0.001	-0.045	-0.046	0.000
43	A	46	LYS	1	0.891	0.942	5.047	-30.748	-30.718	-0.001	-0.003	-0.026	0.000
44	A	47	PRO	0	0.025	0.003	8.567	2.002	2.002	0.000	0.000	0.000	0.000
45	A	48	PHE	0	-0.028	-0.027	10.631	-2.382	-2.382	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.027	0.035	8.604	3.219	3.219	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.049	-0.033	10.624	-2.106	-2.106	0.000	0.000	0.000	0.000
48	A	51	TYR	0	-0.026	-0.041	12.541	1.547	1.547	0.000	0.000	0.000	0.000
49	A	52	THR	0	-0.024	-0.011	15.385	-0.829	-0.829	0.000	0.000	0.000	0.000
50	A	53	GLN	0	0.036	0.006	18.138	0.079	0.079	0.000	0.000	0.000	0.000
51	A	54	GLN	0	-0.040	-0.035	21.215	-0.307	-0.307	0.000	0.000	0.000	0.000
52	A	55	THR	0	0.000	-0.003	24.060	-0.085	-0.085	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.781	0.854	25.154	-12.590	-12.590	0.000	0.000	0.000	0.000
54	A	57	ALA	0	0.019	0.011	30.352	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	58	VAL	0	0.007	-0.004	32.348	0.060	0.060	0.000	0.000	0.000	0.000
56	A	59	ALA	0	-0.040	-0.010	34.014	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.782	-0.884	36.063	8.735	8.735	0.000	0.000	0.000	0.000
58	A	61	GLY	0	0.003	0.018	32.066	0.077	0.077	0.000	0.000	0.000	0.000
59	A	62	LYS	1	0.814	0.890	31.567	-8.459	-8.459	0.000	0.000	0.000	0.000
60	A	63	PRO	0	0.022	-0.009	29.483	0.034	0.034	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.064	-0.017	30.199	-0.432	-0.432	0.000	0.000	0.000	0.000
62	A	65	HIS	0	0.000	0.015	26.358	-0.423	-0.423	0.000	0.000	0.000	0.000
63	A	66	SER	0	0.027	0.016	24.249	0.109	0.109	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.796	-0.843	22.185	13.410	13.410	0.000	0.000	0.000	0.000
65	A	68	THR	0	0.003	-0.003	19.501	1.019	1.019	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.038	0.021	18.090	-0.974	-0.974	0.000	0.000	0.000	0.000
67	A	70	TYR	0	-0.041	-0.025	14.087	1.157	1.157	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.054	0.041	14.562	-1.233	-1.233	0.000	0.000	0.000	0.000
69	A	72	ARG	1	0.795	0.861	14.031	-14.921	-14.921	0.000	0.000	0.000	0.000
70	A	73	VAL	0	0.032	0.020	13.497	-0.868	-0.868	0.000	0.000	0.000	0.000
71	A	74	CYS	0	-0.070	-0.025	15.135	0.616	0.616	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.935	0.947	16.758	-14.284	-14.284	0.000	0.000	0.000	0.000
73	A	76	PRO	0	0.031	0.005	14.524	-0.083	-0.083	0.000	0.000	0.000	0.000
74	A	77	GLY	0	0.027	0.030	16.980	-0.916	-0.916	0.000	0.000	0.000	0.000
75	A	78	CYS	0	-0.021	-0.006	19.042	-0.917	-0.917	0.000	0.000	0.000	0.000
76	A	79	VAL	0	-0.014	-0.018	16.719	1.195	1.195	0.000	0.000	0.000	0.000
77	A	80	GLU	-1	-0.783	-0.858	18.733	14.571	14.571	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.008	0.002	18.705	1.280	1.280	0.000	0.000	0.000	0.000
79	A	82	VAL	0	-0.013	-0.001	19.754	-0.882	-0.882	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.019	-0.003	19.743	0.887	0.887	0.000	0.000	0.000	0.000
81	A	84	ALA	0	-0.001	-0.008	22.525	-0.758	-0.758	0.000	0.000	0.000	0.000
82	A	85	HIS	1	0.834	0.893	24.492	-11.795	-11.795	0.000	0.000	0.000	0.000
83	A	86	PRO	0	0.016	0.012	27.002	-0.308	-0.308	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.037	-0.018	29.506	-0.235	-0.235	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.024	0.014	31.340	-0.329	-0.329	0.000	0.000	0.000	0.000
86	A	89	ILE	0	-0.021	-0.006	29.889	-0.226	-0.226	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.028	-0.023	26.753	0.349	0.349	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.766	-0.854	25.117	12.337	12.337	0.000	0.000	0.000	0.000
89	A	92	ILE	0	-0.007	-0.006	23.957	0.642	0.642	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.758	-0.902	24.040	11.808	11.808	0.000	0.000	0.000	0.000
91	A	94	VAL	0	-0.025	-0.010	23.332	0.849	0.849	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.048	0.011	23.158	-0.566	-0.566	0.000	0.000	0.000	0.000
93	A	96	THR	0	-0.073	-0.029	21.685	0.279	0.279	0.000	0.000	0.000	0.000
94	A	97	TYR	0	0.013	0.007	14.974	0.259	0.259	0.000	0.000	0.000	0.000
95	A	98	SER	0	-0.014	-0.004	20.566	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.021	0.002	16.457	0.568	0.568	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.050	-0.023	19.680	-0.782	-0.782	0.000	0.000	0.000	0.000
98	A	101	GLY	0	-0.004	-0.001	19.875	-0.361	-0.361	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.914	-0.969	17.730	17.178	17.178	0.000	0.000	0.000	0.000
100	A	103	VAL	0	-0.018	0.015	18.672	0.326	0.326	0.000	0.000	0.000	0.000
101	A	104	ILE	0	-0.037	-0.022	14.595	0.409	0.409	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.852	-0.901	19.022	12.256	12.256	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.044	-0.043	16.730	0.457	0.457	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.822	-0.868	21.436	11.718	11.718	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.050	-0.034	20.594	0.266	0.266	0.000	0.000	0.000	0.000
106	A	109	SER	0	0.028	-0.011	25.203	-0.514	-0.514	0.000	0.000	0.000	0.000
107	A	110	THR	0	-0.031	-0.019	27.893	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	111	ARG	1	0.771	0.842	29.483	-9.976	-9.976	0.000	0.000	0.000	0.000
109	A	112	ALA	0	-0.067	-0.019	27.979	-0.336	-0.336	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.942	-0.970	28.490	10.844	10.844	0.000	0.000	0.000	0.000
111	A	114	GLY	0	0.025	0.027	27.949	0.427	0.427	0.000	0.000	0.000	0.000
112	A	115	SER	0	-0.064	-0.048	28.492	-0.510	-0.510	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.009	-0.005	29.114	0.343	0.343	0.000	0.000	0.000	0.000
114	A	117	GLY	0	-0.016	0.012	30.536	-0.289	-0.289	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.024	-0.015	31.863	0.158	0.158	0.000	0.000	0.000	0.000
116	A	119	ALA	0	0.026	0.013	33.958	-0.156	-0.156	0.000	0.000	0.000	0.000
117	A	120	PRO	0	-0.013	-0.026	35.573	-0.115	-0.115	0.000	0.000	0.000	0.000
118	A	121	THR	0	-0.013	0.000	37.742	-0.194	-0.194	0.000	0.000	0.000	0.000
119	A	122	ALA	0	-0.031	0.007	35.166	0.037	0.037	0.000	0.000	0.000	0.000
120	A	123	LYS	1	0.952	0.971	36.489	-8.303	-8.303	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.842	-0.927	36.843	8.110	8.110	0.000	0.000	0.000	0.000
122	A	125	VAL	0	-0.024	-0.026	32.861	-0.143	-0.143	0.000	0.000	0.000	0.000
123	A	126	THR	0	-0.026	-0.015	35.803	0.001	0.001	0.000	0.000	0.000	0.000
124	A	127	ALA	0	-0.018	-0.004	33.169	-0.037	-0.037	0.000	0.000	0.000	0.000
125	A	128	LEU	0	-0.016	0.003	28.722	-0.245	-0.245	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.681	-0.772	28.800	10.313	10.313	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.735	0.824	23.311	-13.572	-13.572	0.000	0.000	0.000	0.000
128	A	131	SER	0	-0.034	-0.023	25.544	0.075	0.075	0.000	0.000	0.000	0.000
129	A	132	TYR	0	0.012	-0.008	20.823	-0.083	-0.083	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.815	0.878	21.883	-12.522	-12.522	0.000	0.000	0.000	0.000
131	A	134	ILE	0	-0.029	-0.014	16.059	0.158	0.158	0.000	0.000	0.000	0.000
132	A	135	ASP	-1	-0.806	-0.897	19.397	13.176	13.176	0.000	0.000	0.000	0.000
133	A	136	GLY	0	0.077	0.045	17.921	-0.395	-0.395	0.000	0.000	0.000	0.000
134	A	137	ASP	-1	-0.834	-0.905	16.863	19.359	19.359	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.864	-0.909	18.842	12.431	12.431	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.014	-0.003	17.071	0.586	0.586	0.000	0.000	0.000	0.000
137	A	140	SER	0	-0.020	-0.016	20.557	-0.350	-0.350	0.000	0.000	0.000	0.000
138	A	141	TYR	0	-0.048	-0.051	23.128	0.112	0.112	0.000	0.000	0.000	0.000
139	A	142	SER	0	-0.026	-0.016	25.311	-0.587	-0.587	0.000	0.000	0.000	0.000
140	A	143	LEU	0	0.036	0.026	26.694	0.279	0.279	0.000	0.000	0.000	0.000
141	A	144	GLN	0	-0.015	-0.028	29.205	-0.486	-0.486	0.000	0.000	0.000	0.000
142	A	145	MET	0	0.007	0.001	31.701	0.314	0.314	0.000	0.000	0.000	0.000
143	A	146	ARG	1	0.863	0.939	34.147	-8.950	-8.950	0.000	0.000	0.000	0.000
144	A	147	ALA	0	0.059	0.025	36.537	0.133	0.133	0.000	0.000	0.000	0.000
145	A	148	VAL	0	-0.011	-0.005	38.566	-0.172	-0.172	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.021	0.013	41.810	-0.159	-0.159	0.000	0.000	0.000	0.000
147	A	150	GLN	0	-0.073	-0.026	40.770	-0.228	-0.228	0.000	0.000	0.000	0.000
148	A	151	PRO	0	0.012	-0.004	40.804	0.158	0.158	0.000	0.000	0.000	0.000
149	A	152	LEU	0	-0.021	-0.009	33.644	0.029	0.029	0.000	0.000	0.000	0.000
150	A	153	GLN	0	-0.009	-0.003	36.710	-0.245	-0.245	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.790	-0.866	34.093	9.351	9.351	0.000	0.000	0.000	0.000
152	A	155	HIS	0	-0.090	-0.058	32.171	-0.137	-0.137	0.000	0.000	0.000	0.000
153	A	156	LEU	0	0.010	-0.005	28.966	-0.176	-0.176	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.015	0.010	28.745	0.089	0.089	0.000	0.000	0.000	0.000
155	A	158	ALA	0	-0.022	0.002	25.771	-0.314	-0.314	0.000	0.000	0.000	0.000
156	A	159	VAL	0	0.007	0.010	25.161	0.194	0.194	0.000	0.000	0.000	0.000
157	A	160	LEU	0	-0.064	-0.018	20.565	-0.198	-0.198	0.000	0.000	0.000	0.000
158	A	161	HIS	0	-0.006	-0.017	20.815	0.244	0.244	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.770	0.884	12.570	-22.193	-22.193	0.000	0.000	0.000	0.000
160	A	163	GLN	0	-0.070	-0.042	17.260	-0.898	-0.898	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.828	0.893	16.230	-16.097	-16.097	0.000	0.000	0.000	0.000

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