FMO DATABASE

FMODB ID: JLJG9

Calculation Name: 2FIA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FIA

Chain ID: A

ChEMBL ID:

UniProt ID: Q833M5

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	157
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1753888.098235
FMO2-HF: Nuclear repulsion	1686749.628411
FMO2-HF: Total energy	-67138.469824
FMO2-MP2: Total energy	-67330.66238

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:1:MET)

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

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.
-8.728	-14.861	29.4	-0.141	-23.123	-0.062

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.026

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	3	ILE	0	0.030	0.002	2.616	7.874	-1.092	-0.393	10.382	-1.023	-0.009
4	A	4	ARG	1	0.830	0.912	5.478	0.326	0.326	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.014	0.017	8.598	0.060	0.060	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.009	0.004	10.773	-0.065	-0.065	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.866	-0.946	11.979	-0.138	-0.138	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.878	-0.961	14.452	0.045	0.045	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.884	0.943	12.667	0.127	0.127	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.818	-0.897	10.037	-0.090	-0.090	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.007	-0.021	14.035	0.040	0.040	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.046	0.020	15.762	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	MET	0	0.023	0.049	8.796	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.002	-0.005	11.667	0.049	0.049	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.014	-0.003	13.822	0.016	0.016	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.009	0.018	15.001	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.011	-0.004	9.708	0.013	0.013	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.027	-0.030	14.107	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.024	-0.007	16.817	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.904	-0.953	14.542	0.380	0.380	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.063	-0.038	14.022	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.812	0.898	16.789	-0.176	-0.176	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.070	0.053	20.260	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.022	-0.017	16.567	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.064	-0.043	18.350	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.930	-0.958	20.513	0.129	0.129	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.021	0.026	22.452	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.105	-0.057	19.496	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.024	0.025	22.902	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.107	-0.057	20.098	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.015	0.011	23.965	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.032	0.017	20.231	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	TRP	0	-0.024	-0.023	16.442	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.066	0.030	23.704	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.974	0.985	24.622	-0.083	-0.083	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.881	-0.948	25.234	0.091	0.091	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.016	0.038	22.722	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.039	-0.044	19.076	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.019	-0.014	21.932	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.040	-0.005	21.368	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.032	0.021	21.990	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.799	-0.876	21.637	0.093	0.093	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.017	-0.010	16.658	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.043	0.016	18.469	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.902	-0.933	20.659	0.046	0.046	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.800	-0.928	17.674	0.098	0.098	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.041	-0.020	15.358	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.029	0.017	17.603	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.854	0.931	20.733	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.894	0.952	17.212	0.019	0.019	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.930	0.982	17.201	-0.067	-0.067	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.003	0.002	12.124	0.025	0.025	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.014	-0.007	9.804	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.038	0.004	6.477	0.100	0.100	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.062	-0.029	2.011	-0.846	-1.380	6.658	-1.923	-4.200	0.010
56	A	56	VAL	0	-0.012	-0.018	2.582	-0.746	0.559	0.595	-0.566	-1.333	-0.003
57	A	57	HIS	0	0.011	0.006	2.021	-6.789	-7.024	7.505	-3.896	-3.373	-0.037
58	A	58	GLU	-1	-0.878	-0.922	3.977	-0.283	0.056	0.007	-0.118	-0.228	0.000
59	A	59	GLU	-1	-0.921	-0.978	7.624	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.036	-0.012	5.854	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.011	-0.004	5.316	0.383	0.383	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.005	-0.008	2.273	-2.697	-2.150	8.729	-2.653	-6.623	-0.011
63	A	63	SER	0	0.010	-0.026	5.900	-0.460	-0.460	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.003	0.025	7.518	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.028	-0.001	10.181	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.079	-0.001	13.104	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.028	-0.007	15.028	0.009	0.009	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.074	-0.039	17.094	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	69	MET	0	0.064	0.039	17.372	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.941	-0.971	21.644	0.035	0.035	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.001	-0.005	25.227	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.894	-0.939	27.708	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.026	-0.007	26.817	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.848	-0.929	27.159	0.029	0.029	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.061	-0.023	25.127	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.018	0.000	19.754	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	TRP	0	0.023	0.004	21.371	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.003	0.018	14.548	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.884	0.931	18.090	-0.103	-0.103	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.847	0.906	17.164	-0.106	-0.106	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.014	0.010	10.076	0.016	0.016	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.018	0.004	12.725	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.056	-0.025	7.449	0.024	0.024	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.064	0.049	9.201	-0.108	-0.108	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.070	0.015	10.194	0.046	0.046	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.019	-0.008	10.328	0.025	0.025	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.002	-0.018	5.892	0.229	0.229	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.017	-0.001	7.042	-0.102	-0.102	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.008	-0.007	9.492	-0.064	-0.064	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.944	0.986	5.494	-0.796	-0.796	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.017	0.027	6.496	-0.152	-0.152	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.042	-0.010	2.794	-4.145	-2.380	4.271	-1.162	-4.874	-0.013
93	A	93	GLY	0	0.039	0.028	4.487	0.158	0.220	-0.001	-0.008	-0.053	0.000
94	A	94	SER	0	0.017	-0.006	7.698	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.021	0.009	2.352	-0.149	-0.565	2.029	-0.197	-1.416	0.001
96	A	96	LEU	0	-0.007	0.004	6.225	0.065	0.065	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.015	-0.004	7.795	-0.106	-0.106	0.000	0.000	0.000	0.000
98	A	98	HIS	0	0.066	0.017	9.996	-0.047	-0.047	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.916	-0.947	8.274	0.119	0.119	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.029	-0.017	10.500	-0.063	-0.063	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.856	-0.917	12.870	0.062	0.062	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.939	0.962	12.249	-0.077	-0.077	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.895	0.952	9.696	-0.074	-0.074	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.037	0.011	15.713	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.002	0.011	18.230	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	106	TRP	0	-0.028	-0.017	14.721	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.949	-0.967	19.232	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.032	-0.012	21.688	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.786	0.906	21.875	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	110	ARG	1	1.031	1.003	24.072	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.885	0.960	25.175	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	112	MET	0	0.011	0.023	16.264	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.004	0.001	22.425	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.017	0.006	19.629	0.012	0.012	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.021	-0.016	21.171	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.070	-0.014	20.010	0.014	0.014	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.041	0.040	22.740	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	HIS	0	-0.009	-0.015	24.515	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.009	-0.002	25.716	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.001	-0.003	18.854	0.009	0.009	0.000	0.000	0.000	0.000
121	A	121	HIS	0	0.085	0.029	21.464	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.936	0.977	11.227	-0.268	-0.268	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.026	-0.016	14.001	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.041	0.035	18.100	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	ARG	1	1.001	0.994	19.017	-0.110	-0.110	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.042	-0.014	11.365	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.030	0.013	16.662	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.908	-0.946	18.791	0.066	0.066	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.104	-0.060	16.561	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.777	0.892	12.138	-0.126	-0.126	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.048	0.016	17.670	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.062	-0.025	17.638	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	THR	0	0.042	0.016	22.340	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.830	0.922	25.820	-0.059	-0.059	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.010	-0.016	27.476	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	HIS	0	-0.001	0.003	29.761	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.864	-0.930	29.879	0.064	0.064	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.039	-0.007	30.306	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.095	0.047	31.355	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.033	-0.019	27.781	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	MET	0	0.076	0.025	31.170	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.030	-0.018	30.966	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.903	0.937	24.472	-0.098	-0.098	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.003	0.006	31.198	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.865	-0.918	32.836	0.066	0.066	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.057	-0.029	26.983	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.025	0.030	30.425	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.003	-0.012	30.933	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.045	-0.024	25.029	0.009	0.009	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.026	0.003	25.676	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.007	-0.008	25.415	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	TYR	0	0.009	-0.012	22.578	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.017	0.000	24.126	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.843	0.922	18.098	-0.081	-0.081	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.908	-0.967	23.348	0.041	0.041	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.101	-0.045	19.903	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.938	-0.956	20.785	0.013	0.013	0.000	0.000	0.000	0.000

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