FMO DATABASE

FMODB ID: 6N92Z

Calculation Name: 2FE7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FE7

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I640

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	156
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1479210.718918
FMO2-HF: Nuclear repulsion	1416944.185735
FMO2-HF: Total energy	-62266.533183
FMO2-MP2: Total energy	-62449.520773

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-14.766	-7.967	8.379	-4.303	-10.875	-0.017

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.012

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	5	ILE	0	-0.033	-0.023	2.709	-0.401	1.583	0.219	-0.788	-1.414	0.000
4	A	6	ARG	1	0.804	0.877	5.730	0.896	0.896	0.000	0.000	0.000	0.000
5	A	7	PRO	0	0.033	0.011	9.441	0.089	0.089	0.000	0.000	0.000	0.000
6	A	8	ALA	0	-0.031	-0.004	12.528	-0.096	-0.096	0.000	0.000	0.000	0.000
7	A	9	VAL	0	-0.004	-0.010	13.857	0.044	0.044	0.000	0.000	0.000	0.000
8	A	10	PRO	0	0.065	0.018	16.950	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.030	-0.015	17.464	0.013	0.013	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.739	-0.834	13.110	-0.529	-0.529	0.000	0.000	0.000	0.000
11	A	13	ALA	0	-0.016	0.000	15.824	0.017	0.017	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.799	-0.909	18.677	-0.172	-0.172	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.047	-0.014	12.270	-0.043	-0.043	0.000	0.000	0.000	0.000
14	A	16	ILE	0	0.015	-0.007	13.970	0.026	0.026	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.025	0.024	15.703	0.037	0.037	0.000	0.000	0.000	0.000
16	A	18	ALA	0	-0.003	0.002	16.599	0.024	0.024	0.000	0.000	0.000	0.000
17	A	19	PHE	0	-0.003	-0.014	10.181	0.023	0.023	0.000	0.000	0.000	0.000
18	A	20	ILE	0	0.011	0.020	15.167	0.038	0.038	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.020	-0.010	17.711	0.024	0.024	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.828	-0.881	14.345	-0.044	-0.044	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.023	-0.011	15.037	0.030	0.030	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.030	0.009	17.008	0.016	0.016	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.899	-0.938	20.359	0.033	0.033	0.000	0.000	0.000	0.000
24	A	26	TYR	0	-0.061	-0.029	17.899	0.011	0.011	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.939	-0.988	19.195	0.193	0.193	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.855	0.934	21.638	-0.118	-0.118	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.052	0.014	23.887	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.892	0.939	22.381	0.004	0.004	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.082	-0.048	24.933	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.870	-0.927	26.009	0.036	0.036	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.074	-0.028	22.404	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.002	-0.003	25.629	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	35	THR	0	-0.058	-0.020	23.911	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.848	-0.916	25.856	-0.064	-0.064	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.017	-0.011	21.445	0.003	0.003	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.818	-0.906	23.939	-0.118	-0.118	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.027	0.017	26.574	0.000	0.000	0.000	0.000	0.000	0.000
38	A	40	ILE	0	-0.007	0.016	19.925	0.006	0.006	0.000	0.000	0.000	0.000
39	A	41	ARG	1	0.760	0.853	22.019	0.158	0.158	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.895	0.939	23.848	0.068	0.068	0.000	0.000	0.000	0.000
41	A	43	SER	0	-0.019	-0.011	24.834	0.007	0.007	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.005	0.009	17.297	0.005	0.005	0.000	0.000	0.000	0.000
43	A	45	PHE	0	-0.044	-0.030	16.729	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.007	0.018	22.469	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.968	-1.000	25.213	-0.054	-0.054	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.048	0.023	26.564	0.007	0.007	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.073	-0.024	22.238	0.019	0.019	0.000	0.000	0.000	0.000
48	A	50	PRO	0	-0.016	-0.008	23.532	0.000	0.000	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.069	-0.029	18.928	0.022	0.022	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.892	0.947	16.037	-0.057	-0.057	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.062	0.020	13.918	0.030	0.030	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.065	-0.016	8.810	-0.044	-0.044	0.000	0.000	0.000	0.000
53	A	55	MET	0	0.014	0.015	8.719	0.117	0.117	0.000	0.000	0.000	0.000
54	A	56	CYS	0	-0.012	-0.014	3.027	-0.189	-0.259	1.901	-0.457	-1.375	-0.001
55	A	57	LEU	0	-0.030	-0.011	3.822	0.150	0.457	0.000	-0.069	-0.239	0.000
56	A	58	SER	0	0.019	0.000	2.585	-5.075	-2.629	2.444	-2.209	-2.680	-0.024
57	A	59	GLU	-1	-0.913	-0.959	3.493	-3.056	-2.795	0.010	-0.004	-0.267	0.000
58	A	60	GLY	0	0.008	0.015	5.506	0.502	0.502	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.947	0.980	6.982	1.007	1.007	0.000	0.000	0.000	0.000
60	A	62	PRO	0	-0.016	-0.009	6.761	-0.251	-0.251	0.000	0.000	0.000	0.000
61	A	63	ILE	0	-0.022	-0.015	2.929	-0.448	0.128	0.098	-0.130	-0.545	0.000
62	A	64	GLY	0	0.019	0.001	7.271	0.266	0.266	0.000	0.000	0.000	0.000
63	A	65	TYR	0	-0.094	-0.062	7.957	-0.191	-0.191	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.023	0.008	9.646	0.141	0.141	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.035	0.023	11.536	-0.085	-0.085	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.027	-0.020	13.532	0.045	0.045	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.053	0.032	16.975	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	70	TYR	0	-0.042	-0.052	18.214	0.024	0.024	0.000	0.000	0.000	0.000
69	A	71	SER	0	-0.011	-0.001	22.362	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	72	TYR	0	0.031	-0.004	24.821	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	73	SER	0	0.004	0.020	27.708	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	74	THR	0	0.037	-0.010	29.413	0.000	0.000	0.000	0.000	0.000	0.000
73	A	75	TRP	0	-0.030	-0.012	31.961	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.030	-0.014	27.174	0.001	0.001	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.009	0.024	31.047	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.812	0.899	24.130	-0.155	-0.155	0.000	0.000	0.000	0.000
77	A	79	ASN	0	0.037	0.012	24.420	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.029	0.007	22.492	0.013	0.013	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.017	0.007	16.443	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.020	0.011	19.703	0.030	0.030	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.046	-0.041	12.919	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.934	-0.979	16.782	0.128	0.128	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.763	-0.843	15.001	0.097	0.097	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.047	-0.046	9.008	0.047	0.047	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.068	-0.064	10.715	0.038	0.038	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.014	-0.010	6.042	0.051	0.051	0.000	0.000	0.000	0.000
87	A	89	THR	0	0.037	0.019	8.536	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	90	PRO	0	-0.013	-0.038	9.679	0.055	0.055	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.937	-0.957	11.430	-0.227	-0.227	0.000	0.000	0.000	0.000
90	A	92	TYR	0	-0.027	-0.021	5.941	-0.129	-0.129	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.878	0.963	6.503	-0.054	-0.054	0.000	0.000	0.000	0.000
92	A	94	GLY	0	-0.028	-0.015	8.908	0.116	0.116	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.004	0.004	6.583	0.090	0.090	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.046	0.002	3.577	-0.547	-0.287	0.003	-0.059	-0.203	0.000
95	A	97	ALA	0	0.017	0.010	2.306	-0.019	0.460	2.168	-1.098	-1.549	0.003
96	A	98	GLY	0	0.072	0.038	3.314	0.693	-0.241	0.002	1.139	-0.207	0.000
97	A	99	ARG	1	0.983	0.982	6.338	-1.149	-1.149	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.781	0.899	2.488	-4.761	-3.385	1.535	-0.612	-2.299	0.005
99	A	101	LEU	0	0.058	0.027	4.573	-0.603	-0.489	-0.001	-0.016	-0.097	0.000
100	A	102	LEU	0	0.044	0.022	6.488	-0.258	-0.258	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.927	0.975	6.323	-1.920	-1.920	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.785	-0.884	6.760	0.749	0.749	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.042	0.032	9.637	-0.137	-0.137	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.012	0.010	12.279	-0.079	-0.079	0.000	0.000	0.000	0.000
105	A	107	ARG	1	0.850	0.911	11.021	-0.471	-0.471	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.782	-0.853	13.744	0.046	0.046	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.051	0.014	15.550	-0.042	-0.042	0.000	0.000	0.000	0.000
108	A	110	VAL	0	-0.036	-0.021	17.497	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	111	ALA	0	-0.046	-0.023	18.105	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	112	ASN	0	-0.088	-0.050	18.431	-0.047	-0.047	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.851	-0.904	21.506	0.117	0.117	0.000	0.000	0.000	0.000
112	A	114	CYS	0	-0.072	-0.014	20.599	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	115	GLY	0	-0.039	-0.019	22.391	0.016	0.016	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.804	0.871	21.799	-0.152	-0.152	0.000	0.000	0.000	0.000
115	A	117	LEU	0	0.006	0.013	14.108	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.861	-0.907	18.826	0.187	0.187	0.000	0.000	0.000	0.000
117	A	119	TRP	0	0.027	0.014	16.040	0.024	0.024	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.002	-0.013	19.335	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.036	-0.021	19.430	0.020	0.020	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.017	0.023	21.175	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.857	-0.942	23.341	0.146	0.146	0.000	0.000	0.000	0.000
122	A	124	TRP	0	-0.021	-0.003	21.702	0.009	0.009	0.000	0.000	0.000	0.000
123	A	125	ASN	0	-0.020	-0.001	18.200	0.017	0.017	0.000	0.000	0.000	0.000
124	A	126	GLN	0	-0.008	-0.031	20.698	0.010	0.010	0.000	0.000	0.000	0.000
125	A	127	PRO	0	0.018	0.007	17.296	0.024	0.024	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.006	0.018	16.010	0.054	0.054	0.000	0.000	0.000	0.000
127	A	129	ILE	0	0.027	0.016	16.998	0.041	0.041	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.844	-0.916	18.913	0.299	0.299	0.000	0.000	0.000	0.000
129	A	131	PHE	0	-0.040	-0.012	9.575	0.080	0.080	0.000	0.000	0.000	0.000
130	A	132	TYR	0	0.067	0.020	13.592	0.068	0.068	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.947	0.974	16.462	-0.254	-0.254	0.000	0.000	0.000	0.000
132	A	134	SER	0	-0.111	-0.059	14.830	0.025	0.025	0.000	0.000	0.000	0.000
133	A	135	ILE	0	-0.111	-0.062	12.101	0.059	0.059	0.000	0.000	0.000	0.000
134	A	136	GLY	0	-0.010	0.003	15.371	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	137	ALA	0	-0.024	0.001	17.497	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.002	-0.011	19.409	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	139	PRO	0	-0.009	0.013	23.051	0.003	0.003	0.000	0.000	0.000	0.000
138	A	140	GLN	0	-0.029	-0.032	24.658	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.921	-0.979	27.330	0.152	0.152	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.937	-0.950	29.603	0.106	0.106	0.000	0.000	0.000	0.000
141	A	143	TRP	0	-0.086	-0.029	30.143	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.026	0.010	31.123	0.004	0.004	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.896	0.946	24.806	-0.136	-0.136	0.000	0.000	0.000	0.000
144	A	146	TYR	0	0.013	0.002	31.129	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.890	0.929	27.956	-0.058	-0.058	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.012	0.008	33.596	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.815	-0.917	32.542	0.040	0.040	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.042	0.016	35.228	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.787	-0.888	37.331	0.009	0.009	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.001	0.010	39.314	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.001	0.014	35.050	0.000	0.000	0.000	0.000	0.000	0.000
152	A	154	ARG	1	0.779	0.853	39.044	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	155	LYS	1	0.872	0.917	41.326	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	156	MET	0	0.003	0.017	41.167	0.000	0.000	0.000	0.000	0.000	0.000
155	A	157	ALA	0	-0.053	-0.006	40.915	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.927	-0.951	42.913	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)