FMO DATABASE

FMODB ID: Z638N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1481174.527464
FMO2-HF: Nuclear repulsion	1418907.631945
FMO2-HF: Total energy	-62266.895519
FMO2-MP2: Total energy	-62449.847024

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.
-18.076	-10.283	8.129	-4.796	-11.122	-0.015

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 : 0.020 / q_NPA : 0.000

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	-0.027	-0.031	2.675	-0.840	1.199	0.211	-0.819	-1.430	0.001
4	A	6	ARG	1	0.763	0.867	5.832	1.053	1.053	0.000	0.000	0.000	0.000
5	A	7	PRO	0	0.046	0.013	9.585	0.053	0.053	0.000	0.000	0.000	0.000
6	A	8	ALA	0	-0.021	0.009	12.641	-0.119	-0.119	0.000	0.000	0.000	0.000
7	A	9	VAL	0	-0.012	-0.013	13.777	0.051	0.051	0.000	0.000	0.000	0.000
8	A	10	PRO	0	0.051	0.010	17.045	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.012	-0.003	17.431	0.013	0.013	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.734	-0.838	12.883	-0.622	-0.622	0.000	0.000	0.000	0.000
11	A	13	ALA	0	-0.002	0.003	15.669	0.013	0.013	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.778	-0.883	18.642	-0.219	-0.219	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.054	-0.021	12.219	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	16	ILE	0	0.012	0.000	13.971	0.015	0.015	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.027	0.019	15.617	0.034	0.034	0.000	0.000	0.000	0.000
16	A	18	ALA	0	-0.020	-0.005	16.487	0.025	0.025	0.000	0.000	0.000	0.000
17	A	19	PHE	0	-0.003	-0.014	10.231	0.023	0.023	0.000	0.000	0.000	0.000
18	A	20	ILE	0	0.026	0.026	15.097	0.042	0.042	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.018	-0.007	17.797	0.028	0.028	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.816	-0.871	14.503	-0.158	-0.158	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.035	-0.010	15.085	0.032	0.032	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.031	0.014	17.136	0.023	0.023	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.892	-0.940	20.426	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	26	TYR	0	-0.086	-0.039	17.765	0.017	0.017	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.874	-0.952	19.201	0.154	0.154	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.828	0.921	21.612	-0.079	-0.079	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.040	0.012	23.861	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.881	0.934	22.809	0.052	0.052	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.065	-0.041	24.953	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.860	-0.922	25.818	0.012	0.012	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.060	-0.011	22.459	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.045	-0.026	25.403	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	35	THR	0	-0.051	-0.036	24.064	0.001	0.001	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.856	-0.913	25.578	-0.097	-0.097	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.027	-0.005	21.502	0.004	0.004	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.813	-0.895	23.898	-0.153	-0.153	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.036	0.023	26.629	0.004	0.004	0.000	0.000	0.000	0.000
38	A	40	ILE	0	-0.013	0.019	19.600	0.007	0.007	0.000	0.000	0.000	0.000
39	A	41	ARG	1	0.737	0.826	21.834	0.200	0.200	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.890	0.942	23.806	0.085	0.085	0.000	0.000	0.000	0.000
41	A	43	SER	0	-0.021	-0.023	24.615	0.012	0.012	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.009	0.015	17.069	0.005	0.005	0.000	0.000	0.000	0.000
43	A	45	PHE	0	-0.030	-0.019	16.586	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.010	0.014	22.247	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.906	-0.970	25.227	-0.058	-0.058	0.000	0.000	0.000	0.000
46	A	48	GLY	0	-0.003	-0.002	27.658	0.007	0.007	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.063	-0.024	22.197	0.019	0.019	0.000	0.000	0.000	0.000
48	A	50	PRO	0	-0.031	-0.012	23.845	0.003	0.003	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.061	-0.028	19.181	0.023	0.023	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.874	0.931	16.239	-0.067	-0.067	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.062	0.020	13.806	0.023	0.023	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.059	-0.017	8.814	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	55	MET	0	-0.002	0.014	8.617	0.110	0.110	0.000	0.000	0.000	0.000
54	A	56	CYS	0	-0.007	-0.013	2.957	-0.267	-0.317	1.752	-0.478	-1.224	-0.001
55	A	57	LEU	0	-0.021	-0.005	3.778	0.284	0.562	0.000	-0.056	-0.222	0.000
56	A	58	SER	0	-0.017	-0.033	2.533	-6.281	-3.165	1.770	-2.205	-2.680	-0.023
57	A	59	GLU	-1	-0.878	-0.925	3.695	-3.342	-3.005	0.008	-0.050	-0.294	0.000
58	A	60	GLY	0	0.021	0.024	5.985	0.477	0.477	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.931	0.974	7.456	1.142	1.142	0.000	0.000	0.000	0.000
60	A	62	PRO	0	-0.022	-0.018	6.920	-0.360	-0.360	0.000	0.000	0.000	0.000
61	A	63	ILE	0	-0.032	-0.018	2.906	-0.391	0.133	0.110	-0.119	-0.515	0.000
62	A	64	GLY	0	0.024	0.001	7.388	0.294	0.294	0.000	0.000	0.000	0.000
63	A	65	TYR	0	-0.098	-0.064	8.007	-0.213	-0.213	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.033	0.017	9.415	0.150	0.150	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.017	0.013	11.477	-0.075	-0.075	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.021	-0.015	13.488	0.042	0.042	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.048	0.029	17.224	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	70	TYR	0	-0.036	-0.048	18.553	0.027	0.027	0.000	0.000	0.000	0.000
69	A	71	SER	0	-0.013	-0.005	22.502	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	72	TYR	0	0.003	-0.016	25.079	0.000	0.000	0.000	0.000	0.000	0.000
71	A	73	SER	0	0.006	0.017	27.649	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	74	THR	0	0.039	-0.001	29.529	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	TRP	0	-0.020	-0.012	31.962	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.034	-0.015	27.440	0.004	0.004	0.000	0.000	0.000	0.000
75	A	77	GLY	0	-0.001	0.014	31.093	0.002	0.002	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.787	0.889	24.341	-0.176	-0.176	0.000	0.000	0.000	0.000
77	A	79	ASN	0	0.033	0.008	24.372	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.020	0.008	22.708	0.015	0.015	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.009	0.009	16.672	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.065	-0.030	19.857	0.035	0.035	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.031	-0.030	12.997	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.857	-0.909	17.068	0.112	0.112	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.796	-0.871	14.745	0.032	0.032	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.038	-0.042	9.386	0.047	0.047	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.048	-0.053	10.598	0.040	0.040	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.001	-0.012	6.150	0.025	0.025	0.000	0.000	0.000	0.000
87	A	89	THR	0	0.000	-0.001	8.800	0.042	0.042	0.000	0.000	0.000	0.000
88	A	90	PRO	0	-0.025	-0.042	9.932	0.011	0.011	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.900	-0.917	11.041	-0.415	-0.415	0.000	0.000	0.000	0.000
90	A	92	TYR	0	-0.042	-0.053	5.764	-0.155	-0.155	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.851	0.937	6.383	0.042	0.042	0.000	0.000	0.000	0.000
92	A	94	GLY	0	-0.005	0.013	8.923	0.105	0.105	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.029	-0.016	6.791	0.143	0.143	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.054	0.012	3.965	-0.522	-0.325	0.000	-0.038	-0.159	0.000
95	A	97	ALA	0	0.033	0.017	2.306	-0.073	0.432	1.726	-0.921	-1.310	0.003
96	A	98	GLY	0	0.066	0.038	3.354	0.421	-0.267	0.010	0.835	-0.157	0.000
97	A	99	ARG	1	0.899	0.926	6.380	-1.102	-1.102	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.737	0.872	2.209	-5.847	-4.447	2.543	-0.919	-3.023	0.005
99	A	101	LEU	0	0.070	0.026	4.474	-0.617	-0.482	-0.001	-0.026	-0.108	0.000
100	A	102	LEU	0	0.045	0.023	6.588	-0.209	-0.209	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.924	0.975	6.761	-2.041	-2.041	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.773	-0.869	6.988	1.123	1.123	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.028	0.022	9.876	-0.140	-0.140	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.009	0.008	12.233	-0.077	-0.077	0.000	0.000	0.000	0.000
105	A	107	ARG	1	0.843	0.906	10.424	-0.623	-0.623	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.781	-0.856	13.936	0.055	0.055	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.075	0.025	15.801	-0.042	-0.042	0.000	0.000	0.000	0.000
108	A	110	VAL	0	-0.044	-0.025	17.591	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	111	ALA	0	-0.047	-0.020	18.112	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	112	ASN	0	-0.082	-0.045	18.876	-0.054	-0.054	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.817	-0.890	21.873	0.141	0.141	0.000	0.000	0.000	0.000
112	A	114	CYS	0	-0.057	0.007	20.859	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	115	GLY	0	-0.037	-0.028	23.003	0.015	0.015	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.784	0.856	22.041	-0.158	-0.158	0.000	0.000	0.000	0.000
115	A	117	LEU	0	0.017	0.006	14.265	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.849	-0.887	19.000	0.190	0.190	0.000	0.000	0.000	0.000
117	A	119	TRP	0	0.003	0.002	16.282	0.024	0.024	0.000	0.000	0.000	0.000
118	A	120	SER	0	0.015	-0.004	19.218	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.023	-0.017	19.158	0.024	0.024	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.012	0.025	20.963	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.840	-0.923	23.356	0.121	0.121	0.000	0.000	0.000	0.000
122	A	124	TRP	0	-0.002	-0.005	21.550	0.012	0.012	0.000	0.000	0.000	0.000
123	A	125	ASN	0	-0.034	-0.006	18.404	0.016	0.016	0.000	0.000	0.000	0.000
124	A	126	GLN	0	-0.007	-0.041	20.534	0.013	0.013	0.000	0.000	0.000	0.000
125	A	127	PRO	0	0.009	-0.005	17.835	0.024	0.024	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.014	0.018	16.017	0.053	0.053	0.000	0.000	0.000	0.000
127	A	129	ILE	0	0.019	0.018	16.972	0.044	0.044	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.819	-0.892	18.901	0.284	0.284	0.000	0.000	0.000	0.000
129	A	131	PHE	0	-0.050	-0.011	9.518	0.078	0.078	0.000	0.000	0.000	0.000
130	A	132	TYR	0	0.075	0.031	13.677	0.083	0.083	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.921	0.953	16.490	-0.236	-0.236	0.000	0.000	0.000	0.000
132	A	134	SER	0	-0.079	-0.048	14.412	0.043	0.043	0.000	0.000	0.000	0.000
133	A	135	ILE	0	-0.083	-0.041	12.218	0.075	0.075	0.000	0.000	0.000	0.000
134	A	136	GLY	0	-0.006	0.005	15.510	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	137	ALA	0	-0.012	0.003	17.645	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.011	-0.009	19.569	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	139	PRO	0	-0.010	0.012	23.266	0.003	0.003	0.000	0.000	0.000	0.000
138	A	140	GLN	0	-0.021	-0.031	24.730	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.886	-0.958	27.495	0.144	0.144	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.959	-0.965	29.689	0.105	0.105	0.000	0.000	0.000	0.000
141	A	143	TRP	0	-0.080	-0.034	29.921	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.001	-0.001	30.568	0.003	0.003	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.884	0.938	24.217	-0.123	-0.123	0.000	0.000	0.000	0.000
144	A	146	TYR	0	0.005	0.006	31.214	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.884	0.927	28.304	-0.037	-0.037	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.009	-0.002	33.518	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.811	-0.906	32.793	0.022	0.022	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.061	0.023	35.290	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.787	-0.874	37.339	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.012	0.007	38.965	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.002	0.007	34.949	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	ARG	1	0.795	0.856	38.903	0.002	0.002	0.000	0.000	0.000	0.000
153	A	155	LYS	1	0.884	0.928	41.392	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	156	MET	0	-0.032	-0.002	40.805	0.000	0.000	0.000	0.000	0.000	0.000
155	A	157	ALA	0	-0.040	-0.010	40.971	0.001	0.001	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.948	-0.955	42.989	-0.001	-0.001	0.000	0.000	0.000	0.000

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