FMO DATABASE

FMODB ID: 52J6Z

Calculation Name: 2A0J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A0J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K082

Base Structure: X-ray

Registration Date: 2023-06-22

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	146
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1306464.352153
FMO2-HF: Nuclear repulsion	1251959.510725
FMO2-HF: Total energy	-54504.841427
FMO2-MP2: Total energy	-54665.809891

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-2.475	1.994	0.363	-1.859	-2.973	0.006

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / 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	4	ILE	0	-0.001	-0.012	2.708	-5.486	-1.845	0.354	-1.683	-2.311	0.006
4	A	5	GLY	0	-0.024	-0.010	3.481	-0.154	0.207	0.001	-0.089	-0.274	0.000
5	A	6	GLU	-1	-0.982	-0.986	5.316	0.749	0.901	-0.001	-0.011	-0.140	0.000
6	A	7	ILE	0	-0.018	0.009	6.979	0.367	0.367	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.033	-0.002	8.052	0.124	0.124	0.000	0.000	0.000	0.000
8	A	9	PRO	0	0.015	0.017	9.694	-0.214	-0.214	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.045	-0.012	12.245	0.038	0.038	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.037	-0.014	14.762	0.027	0.027	0.000	0.000	0.000	0.000
11	A	12	HIS	0	0.013	0.024	13.309	0.008	0.008	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.025	-0.015	12.028	0.009	0.009	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.007	0.013	16.044	0.004	0.004	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.014	-0.034	17.657	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.859	-0.935	20.626	-0.111	-0.111	0.000	0.000	0.000	0.000
16	A	17	MET	0	-0.005	0.017	22.471	0.013	0.013	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.911	-0.943	25.046	-0.051	-0.051	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.022	-0.027	25.346	0.008	0.008	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.031	0.023	28.562	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.000	-0.010	30.242	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.904	0.946	24.778	-0.074	-0.074	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.956	0.983	26.521	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.990	0.999	27.862	0.011	0.011	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.010	0.000	21.969	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.025	-0.024	22.555	0.000	0.000	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.970	-0.984	24.250	0.032	0.032	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.922	-0.978	23.589	-0.038	-0.038	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.004	0.014	19.981	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.020	-0.010	20.836	0.008	0.008	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.022	-0.020	22.904	0.006	0.006	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.046	-0.012	18.489	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.015	0.005	15.851	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.858	-0.919	19.120	0.058	0.058	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.936	0.977	21.986	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.937	-0.929	16.623	0.115	0.115	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.068	0.026	18.243	0.031	0.031	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.119	-0.082	19.610	0.023	0.023	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.049	-0.012	21.947	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.019	0.015	24.457	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	41	HIS	0	0.026	0.004	25.005	0.013	0.013	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.007	-0.001	26.086	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.848	-0.927	26.280	0.122	0.122	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.038	0.003	20.852	0.019	0.019	0.000	0.000	0.000	0.000
44	A	45	PHE	0	-0.012	-0.006	23.007	0.011	0.011	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.900	-0.964	25.292	0.103	0.103	0.000	0.000	0.000	0.000
46	A	47	CYS	0	-0.097	-0.015	21.875	0.022	0.022	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.006	0.005	19.094	0.019	0.019	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.013	-0.010	22.402	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.040	-0.014	25.431	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.894	0.944	20.815	-0.222	-0.222	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.742	-0.839	22.681	0.118	0.118	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.888	0.953	25.022	-0.121	-0.121	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.057	-0.029	24.668	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.011	0.012	26.737	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.032	-0.020	24.687	0.016	0.016	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.072	-0.049	19.278	0.004	0.004	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.012	0.000	19.542	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.026	-0.027	15.458	0.011	0.011	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.022	0.026	20.150	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	61	GLN	0	-0.097	-0.087	21.142	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.029	0.017	21.681	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.029	0.019	16.073	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.002	-0.006	17.832	0.019	0.019	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.018	0.004	13.707	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.062	0.048	16.310	0.048	0.048	0.000	0.000	0.000	0.000
66	A	67	HIS	0	-0.052	-0.052	15.606	0.042	0.042	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.024	0.009	17.445	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.940	0.978	15.110	-0.481	-0.481	0.000	0.000	0.000	0.000
69	A	70	HIS	0	0.115	0.037	19.097	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.042	0.034	20.381	0.026	0.026	0.000	0.000	0.000	0.000
71	A	72	GLY	0	-0.035	-0.026	21.993	0.007	0.007	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.009	0.024	16.289	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.897	0.931	17.199	-0.296	-0.296	0.000	0.000	0.000	0.000
74	A	75	GLN	0	-0.001	0.000	10.951	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.042	-0.014	10.082	-0.072	-0.072	0.000	0.000	0.000	0.000
76	A	77	THR	0	0.016	-0.035	12.054	-0.069	-0.069	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.043	0.007	11.549	0.090	0.090	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.030	0.019	12.457	-0.080	-0.080	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.044	-0.027	12.643	0.021	0.021	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.023	0.000	14.635	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.864	0.932	18.237	0.218	0.218	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.072	-0.036	20.162	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.878	0.954	23.760	0.076	0.076	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.880	-0.945	26.798	-0.067	-0.067	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.092	-0.038	26.106	0.004	0.004	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.047	0.029	25.663	0.006	0.006	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.029	-0.014	26.804	0.003	0.003	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.044	0.002	21.739	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.900	-0.944	26.353	0.058	0.058	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.035	-0.010	24.932	0.010	0.010	0.000	0.000	0.000	0.000
91	A	92	PRO	0	0.030	0.008	23.817	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.835	-0.911	25.504	0.004	0.004	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.035	-0.010	28.306	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.885	0.950	26.805	0.009	0.009	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.017	-0.001	26.740	0.007	0.007	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.035	-0.024	21.779	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.051	0.009	22.146	0.004	0.004	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.054	-0.007	16.872	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.010	-0.006	17.603	0.030	0.030	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.016	0.014	8.745	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.030	-0.008	14.285	0.057	0.057	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.036	-0.020	10.429	0.018	0.018	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.025	0.009	13.817	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.023	-0.019	12.254	0.065	0.065	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.019	0.011	13.344	-0.078	-0.078	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.981	-0.997	16.227	0.382	0.382	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.021	-0.023	14.810	0.062	0.062	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.045	0.032	12.175	-0.046	-0.046	0.000	0.000	0.000	0.000
109	A	110	THR	0	0.032	-0.004	12.394	0.141	0.141	0.000	0.000	0.000	0.000
110	A	111	GLY	0	-0.014	-0.012	12.798	0.050	0.050	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.873	-0.935	7.300	2.594	2.594	0.000	0.000	0.000	0.000
112	A	113	HIS	0	0.022	0.000	8.171	0.187	0.187	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.057	-0.025	10.260	-0.060	-0.060	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.907	-0.941	6.993	0.980	0.980	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.008	0.009	5.552	-0.155	-0.155	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.007	-0.007	7.559	-0.346	-0.346	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.016	0.001	10.671	-0.212	-0.212	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.946	0.962	6.166	-0.324	-0.324	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.019	0.000	7.576	-0.255	-0.255	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.031	0.009	9.776	-0.129	-0.129	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.010	0.015	12.070	-0.054	-0.054	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.918	0.987	6.905	0.933	0.933	0.000	0.000	0.000	0.000
123	A	124	PHE	0	0.044	0.012	12.072	-0.030	-0.030	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.040	-0.033	14.839	0.006	0.006	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.030	-0.020	13.829	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.940	0.963	17.557	0.096	0.096	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.052	0.018	18.594	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	129	ILE	0	0.000	0.020	12.274	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.897	0.952	15.942	0.076	0.076	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.909	-0.967	17.872	-0.154	-0.154	0.000	0.000	0.000	0.000
131	A	132	SER	0	0.005	0.009	16.531	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.016	0.000	12.900	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	134	MET	0	-0.021	-0.001	16.979	0.015	0.015	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.069	-0.026	20.295	0.009	0.009	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.032	-0.001	16.503	0.004	0.004	0.000	0.000	0.000	0.000
136	A	137	SER	0	0.024	-0.007	19.812	0.027	0.027	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.052	-0.027	18.170	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.069	0.022	15.621	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.863	-0.956	13.773	-0.513	-0.513	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.845	-0.902	12.953	-0.480	-0.480	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.015	0.013	12.192	-0.063	-0.063	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.905	0.959	8.199	1.214	1.214	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.028	-0.015	8.371	-0.275	-0.275	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.040	-0.012	9.328	-0.122	-0.122	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.050	-0.033	7.864	-0.038	-0.038	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.072	-0.017	3.298	-0.879	-0.564	0.009	-0.076	-0.248	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)