FMO DATABASE

FMODB ID: 2J6QR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1477168.626964
FMO2-HF: Nuclear repulsion	1414902.882464
FMO2-HF: Total energy	-62265.7445
FMO2-MP2: Total energy	-62448.70684

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.
-10.02	-2.333	7.602	-4.549	-10.738	-0.011

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 : 0.022 / q_NPA : 0.004

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	-0.038	-0.019	3.079	-0.815	1.884	0.028	-1.235	-1.492	0.004
4	A	6	ARG	1	0.823	0.897	6.032	0.811	0.811	0.000	0.000	0.000	0.000
5	A	7	PRO	0	0.031	0.009	9.452	0.145	0.145	0.000	0.000	0.000	0.000
6	A	8	ALA	0	-0.029	-0.004	12.810	-0.077	-0.077	0.000	0.000	0.000	0.000
7	A	9	VAL	0	-0.005	-0.010	13.899	0.030	0.030	0.000	0.000	0.000	0.000
8	A	10	PRO	0	0.065	0.017	16.915	0.012	0.012	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.046	-0.028	17.494	0.025	0.025	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.735	-0.838	13.527	-0.472	-0.472	0.000	0.000	0.000	0.000
11	A	13	ALA	0	-0.027	-0.010	15.861	0.033	0.033	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.916	-0.965	18.715	-0.101	-0.101	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.033	-0.002	12.424	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	16	ILE	0	0.005	-0.014	14.138	0.039	0.039	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.027	0.021	15.756	0.039	0.039	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.006	0.008	16.688	0.024	0.024	0.000	0.000	0.000	0.000
17	A	19	PHE	0	-0.014	-0.021	10.324	0.034	0.034	0.000	0.000	0.000	0.000
18	A	20	ILE	0	0.024	0.026	15.119	0.034	0.034	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.026	-0.011	17.728	0.020	0.020	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.871	-0.890	14.357	0.176	0.176	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.029	-0.013	14.976	0.035	0.035	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.061	0.026	16.997	0.009	0.009	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.930	-0.961	20.293	0.130	0.130	0.000	0.000	0.000	0.000
24	A	26	TYR	0	-0.045	-0.029	17.872	0.012	0.012	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.977	-1.005	19.037	0.211	0.211	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.855	0.930	21.648	-0.185	-0.185	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.053	0.015	23.959	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.904	0.955	21.982	-0.090	-0.090	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.045	-0.025	24.894	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.909	-0.956	26.151	0.058	0.058	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.075	-0.024	22.449	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.002	-0.004	25.648	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	35	THR	0	-0.059	-0.020	24.022	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.816	-0.896	25.924	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.025	-0.013	21.673	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.923	-0.962	23.996	-0.074	-0.074	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.031	0.011	26.625	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	40	ILE	0	0.005	0.026	20.106	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	41	ARG	1	0.907	0.941	21.632	0.126	0.126	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.885	0.935	23.891	0.063	0.063	0.000	0.000	0.000	0.000
41	A	43	SER	0	-0.007	-0.006	24.983	0.002	0.002	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.005	0.007	17.562	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	45	PHE	0	-0.046	-0.032	16.964	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.001	0.017	22.723	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.970	-0.994	25.540	-0.100	-0.100	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.035	0.014	26.869	0.009	0.009	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.059	-0.018	22.745	0.018	0.018	0.000	0.000	0.000	0.000
48	A	50	PRO	0	-0.014	-0.004	23.853	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.069	-0.028	19.120	0.016	0.016	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.911	0.961	16.275	0.086	0.086	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.063	0.022	14.102	0.040	0.040	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.064	-0.016	9.078	-0.076	-0.076	0.000	0.000	0.000	0.000
53	A	55	MET	0	0.018	0.015	8.849	0.155	0.155	0.000	0.000	0.000	0.000
54	A	56	CYS	0	-0.003	-0.011	3.046	-0.506	-0.341	1.647	-0.462	-1.349	-0.001
55	A	57	LEU	0	-0.034	-0.013	3.828	0.211	0.516	0.000	-0.061	-0.243	0.000
56	A	58	SER	0	-0.014	-0.011	2.570	-4.519	-1.853	2.209	-2.157	-2.719	-0.022
57	A	59	GLU	-1	-0.889	-0.950	3.492	-1.677	-1.467	0.012	0.002	-0.223	0.000
58	A	60	GLY	0	0.010	0.016	5.504	0.372	0.372	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.944	0.977	6.976	0.490	0.490	0.000	0.000	0.000	0.000
60	A	62	PRO	0	0.002	-0.003	6.875	-0.114	-0.114	0.000	0.000	0.000	0.000
61	A	63	ILE	0	-0.031	-0.020	2.653	-0.481	0.125	0.222	-0.145	-0.683	0.000
62	A	64	GLY	0	0.022	0.002	7.280	0.240	0.240	0.000	0.000	0.000	0.000
63	A	65	TYR	0	-0.103	-0.082	7.947	-0.205	-0.205	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.031	0.011	9.801	0.134	0.134	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.025	0.018	11.714	-0.092	-0.092	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.026	-0.015	13.682	0.043	0.043	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.060	0.034	17.197	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	70	TYR	0	-0.044	-0.044	18.568	0.018	0.018	0.000	0.000	0.000	0.000
69	A	71	SER	0	-0.006	0.003	22.608	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	72	TYR	0	0.037	-0.004	25.029	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.012	0.013	27.912	0.005	0.005	0.000	0.000	0.000	0.000
72	A	74	THR	0	0.041	-0.010	29.584	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	75	TRP	0	-0.028	-0.010	32.270	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.041	-0.017	27.284	0.000	0.000	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.013	0.026	31.286	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.848	0.929	24.622	-0.039	-0.039	0.000	0.000	0.000	0.000
77	A	79	ASN	0	0.046	0.017	24.638	0.010	0.010	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.022	0.003	22.684	0.008	0.008	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.011	0.009	16.676	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.016	0.015	19.864	0.030	0.030	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.052	-0.045	12.888	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.964	-0.994	16.922	0.126	0.126	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.720	-0.807	15.172	0.143	0.143	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.057	-0.052	9.145	0.023	0.023	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.074	-0.081	10.770	0.056	0.056	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.028	-0.019	6.015	0.070	0.070	0.000	0.000	0.000	0.000
87	A	89	THR	0	0.046	0.030	8.484	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	90	PRO	0	-0.030	-0.059	9.457	0.134	0.134	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.961	-0.970	11.078	0.337	0.337	0.000	0.000	0.000	0.000
90	A	92	TYR	0	0.013	0.001	5.226	0.006	0.006	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.916	0.990	6.262	-0.239	-0.239	0.000	0.000	0.000	0.000
92	A	94	GLY	0	-0.028	-0.010	8.742	0.040	0.040	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.006	-0.002	6.462	0.241	0.241	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.050	0.004	3.396	-0.317	0.005	0.006	-0.077	-0.251	0.000
95	A	97	ALA	0	0.018	0.009	2.173	-0.123	0.047	2.944	-1.436	-1.677	0.004
96	A	98	GLY	0	0.071	0.038	3.165	0.763	-0.632	0.013	1.560	-0.178	0.000
97	A	99	ARG	1	0.992	0.981	6.323	-1.115	-1.115	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.869	0.947	2.529	-2.165	-0.311	0.522	-0.533	-1.843	0.004
99	A	101	LEU	0	0.069	0.033	5.005	-0.631	-0.546	-0.001	-0.005	-0.080	0.000
100	A	102	LEU	0	0.054	0.026	6.627	-0.248	-0.248	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.909	0.970	6.676	-1.187	-1.187	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.912	-0.966	7.180	-0.372	-0.372	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.046	0.032	9.873	-0.086	-0.086	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.009	0.009	12.516	-0.050	-0.050	0.000	0.000	0.000	0.000
105	A	107	ARG	1	0.887	0.939	11.521	0.123	0.123	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.800	-0.879	13.990	-0.120	-0.120	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.027	-0.003	15.820	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	110	VAL	0	-0.040	-0.024	17.703	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	111	ALA	0	-0.043	-0.023	18.399	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	112	ASN	0	-0.061	-0.025	19.062	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.882	-0.938	21.783	0.008	0.008	0.000	0.000	0.000	0.000
112	A	114	CYS	0	-0.087	-0.017	20.814	0.005	0.005	0.000	0.000	0.000	0.000
113	A	115	GLY	0	-0.050	-0.020	22.631	0.009	0.009	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.934	0.953	22.156	-0.075	-0.075	0.000	0.000	0.000	0.000
115	A	117	LEU	0	0.007	0.015	14.303	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.966	-0.980	19.049	0.131	0.131	0.000	0.000	0.000	0.000
117	A	119	TRP	0	0.009	0.004	16.525	0.012	0.012	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.025	-0.032	19.423	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.016	-0.006	19.502	0.023	0.023	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.015	0.015	21.239	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.870	-0.949	23.317	0.165	0.165	0.000	0.000	0.000	0.000
122	A	124	TRP	0	-0.020	0.001	22.119	0.012	0.012	0.000	0.000	0.000	0.000
123	A	125	ASN	0	0.007	0.020	18.047	0.025	0.025	0.000	0.000	0.000	0.000
124	A	126	GLN	0	-0.006	-0.025	20.593	0.004	0.004	0.000	0.000	0.000	0.000
125	A	127	PRO	0	0.030	0.017	17.272	0.020	0.020	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.008	0.016	15.904	0.051	0.051	0.000	0.000	0.000	0.000
127	A	129	ILE	0	0.012	0.008	16.946	0.025	0.025	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.886	-0.942	18.278	0.328	0.328	0.000	0.000	0.000	0.000
129	A	131	PHE	0	-0.041	-0.015	9.934	0.066	0.066	0.000	0.000	0.000	0.000
130	A	132	TYR	0	0.059	0.026	13.895	0.016	0.016	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.988	0.994	16.512	-0.265	-0.265	0.000	0.000	0.000	0.000
132	A	134	SER	0	-0.109	-0.065	14.837	0.012	0.012	0.000	0.000	0.000	0.000
133	A	135	ILE	0	-0.104	-0.053	12.221	0.039	0.039	0.000	0.000	0.000	0.000
134	A	136	GLY	0	-0.013	0.000	15.485	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	137	ALA	0	-0.021	0.002	17.742	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.005	-0.014	19.605	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	139	PRO	0	-0.007	0.011	23.235	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	140	GLN	0	-0.027	-0.028	25.020	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.942	-0.985	27.546	0.131	0.131	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.925	-0.947	29.760	0.082	0.082	0.000	0.000	0.000	0.000
141	A	143	TRP	0	-0.079	-0.023	30.396	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.027	0.011	31.310	0.006	0.006	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.931	0.971	25.425	-0.118	-0.118	0.000	0.000	0.000	0.000
144	A	146	TYR	0	0.013	-0.001	31.186	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.941	0.962	27.245	-0.068	-0.068	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.011	0.004	33.692	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.882	-0.947	33.015	0.040	0.040	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.054	0.019	35.353	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.790	-0.882	37.453	0.011	0.011	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.009	0.004	39.456	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.002	0.016	35.183	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	154	ARG	1	0.757	0.837	39.191	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	155	LYS	1	0.916	0.940	41.489	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	156	MET	0	-0.038	-0.002	41.246	0.000	0.000	0.000	0.000	0.000	0.000
155	A	157	ALA	0	-0.044	-0.011	41.149	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.911	-0.940	43.100	0.003	0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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