FMO DATABASE

FMODB ID: R89N8

Calculation Name: 2J0N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J0N

Chain ID: A

ChEMBL ID:

UniProt ID: P18013

Base Structure: X-ray

Registration Date: 2023-09-21

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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1599849.186912
FMO2-HF: Nuclear repulsion	1533630.47299
FMO2-HF: Total energy	-66218.713922
FMO2-MP2: Total energy	-66412.757158

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:144:ASP)

Summations of interaction energy for fragment #1(A:144:ASP)

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.
5.872	8.54	0.097	-0.99	-1.773	0.005

Interaction energy analysis for fragmet #1(A:144:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.921 / q_NPA : -0.983

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	146	ASN	0	-0.027	-0.023	3.068	-0.505	2.101	0.098	-0.988	-1.715	0.005
4	A	147	GLU	-1	-0.812	-0.917	5.353	21.274	21.336	-0.001	-0.002	-0.058	0.000
5	A	148	GLN	0	-0.081	-0.056	7.945	-5.128	-5.128	0.000	0.000	0.000	0.000
6	A	149	TYR	0	-0.080	-0.033	5.912	-1.208	-1.208	0.000	0.000	0.000	0.000
7	A	150	LEU	0	0.052	0.014	7.960	-2.371	-2.371	0.000	0.000	0.000	0.000
8	A	151	LYS	1	0.977	0.988	10.697	-22.336	-22.336	0.000	0.000	0.000	0.000
9	A	152	VAL	0	-0.035	-0.006	11.167	-1.602	-1.602	0.000	0.000	0.000	0.000
10	A	153	TYR	0	-0.032	-0.035	9.592	-2.047	-2.047	0.000	0.000	0.000	0.000
11	A	154	GLU	-1	-0.940	-0.962	13.866	14.817	14.817	0.000	0.000	0.000	0.000
12	A	155	HIS	0	0.054	0.034	16.328	-1.019	-1.019	0.000	0.000	0.000	0.000
13	A	156	ALA	0	-0.035	-0.017	16.715	-0.958	-0.958	0.000	0.000	0.000	0.000
14	A	157	VAL	0	0.014	-0.007	17.389	-0.857	-0.857	0.000	0.000	0.000	0.000
15	A	158	SER	0	-0.013	0.012	19.731	-1.076	-1.076	0.000	0.000	0.000	0.000
16	A	159	SER	0	0.029	0.010	21.612	-0.836	-0.836	0.000	0.000	0.000	0.000
17	A	160	TYR	0	0.004	-0.007	22.144	-0.615	-0.615	0.000	0.000	0.000	0.000
18	A	161	THR	0	-0.021	-0.021	23.120	-0.503	-0.503	0.000	0.000	0.000	0.000
19	A	162	GLN	0	-0.055	-0.022	25.363	-0.689	-0.689	0.000	0.000	0.000	0.000
20	A	163	MET	0	-0.009	0.008	26.935	-0.546	-0.546	0.000	0.000	0.000	0.000
21	A	164	TYR	0	0.003	-0.048	27.759	-0.304	-0.304	0.000	0.000	0.000	0.000
22	A	165	GLN	0	-0.030	-0.007	29.353	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	166	ASP	-1	-0.790	-0.872	31.727	9.000	9.000	0.000	0.000	0.000	0.000
24	A	167	PHE	0	-0.007	-0.006	32.355	-0.317	-0.317	0.000	0.000	0.000	0.000
25	A	168	SER	0	0.001	-0.013	32.816	-0.266	-0.266	0.000	0.000	0.000	0.000
26	A	169	ALA	0	-0.014	-0.001	35.331	-0.246	-0.246	0.000	0.000	0.000	0.000
27	A	170	VAL	0	-0.016	-0.013	37.218	-0.287	-0.287	0.000	0.000	0.000	0.000
28	A	171	LEU	0	-0.024	-0.012	35.540	-0.271	-0.271	0.000	0.000	0.000	0.000
29	A	172	SER	0	-0.054	-0.022	39.363	-0.195	-0.195	0.000	0.000	0.000	0.000
30	A	173	SER	0	-0.023	-0.010	41.529	-0.231	-0.231	0.000	0.000	0.000	0.000
31	A	174	LEU	0	-0.014	0.008	41.265	-0.190	-0.190	0.000	0.000	0.000	0.000
32	A	175	ALA	0	0.018	0.007	44.127	-0.138	-0.138	0.000	0.000	0.000	0.000
33	A	176	GLY	0	0.003	0.009	46.906	-0.151	-0.151	0.000	0.000	0.000	0.000
34	A	177	TRP	0	-0.018	-0.021	42.516	-0.081	-0.081	0.000	0.000	0.000	0.000
35	A	178	ILE	0	0.007	0.009	45.895	-0.047	-0.047	0.000	0.000	0.000	0.000
36	A	179	SER	0	-0.005	-0.005	50.044	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	180	PRO	0	0.027	0.013	53.757	0.000	0.000	0.000	0.000	0.000	0.000
38	A	181	GLY	0	0.007	-0.004	56.752	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	182	GLY	0	-0.071	0.014	57.768	-0.091	-0.091	0.000	0.000	0.000	0.000
40	A	183	ASN	0	-0.089	-0.049	60.490	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	184	ASP	-1	-0.818	-0.961	62.484	4.873	4.873	0.000	0.000	0.000	0.000
42	A	185	GLY	0	0.030	0.046	61.927	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	186	ASN	0	-0.075	-0.055	57.701	0.054	0.054	0.000	0.000	0.000	0.000
44	A	187	SER	0	-0.028	-0.012	55.435	0.070	0.070	0.000	0.000	0.000	0.000
45	A	188	VAL	0	0.007	0.013	50.787	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	189	LYS	1	0.905	0.978	53.596	-5.408	-5.408	0.000	0.000	0.000	0.000
47	A	190	LEU	0	0.016	0.006	45.916	0.072	0.072	0.000	0.000	0.000	0.000
48	A	191	GLN	0	-0.028	-0.020	49.017	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	192	VAL	0	0.028	0.009	46.187	0.151	0.151	0.000	0.000	0.000	0.000
50	A	193	ASN	0	0.024	0.013	46.128	0.108	0.108	0.000	0.000	0.000	0.000
51	A	194	SER	0	-0.027	-0.027	46.428	0.079	0.079	0.000	0.000	0.000	0.000
52	A	195	LEU	0	0.034	0.034	40.679	0.134	0.134	0.000	0.000	0.000	0.000
53	A	196	LYS	1	0.947	0.961	41.787	-6.700	-6.700	0.000	0.000	0.000	0.000
54	A	197	LYS	1	0.931	0.986	41.555	-6.527	-6.527	0.000	0.000	0.000	0.000
55	A	198	ALA	0	0.031	0.015	40.417	0.132	0.132	0.000	0.000	0.000	0.000
56	A	199	LEU	0	-0.005	-0.007	36.535	0.240	0.240	0.000	0.000	0.000	0.000
57	A	200	GLU	-1	-0.902	-0.960	36.693	7.459	7.459	0.000	0.000	0.000	0.000
58	A	201	GLU	-1	-0.914	-0.960	37.388	7.625	7.625	0.000	0.000	0.000	0.000
59	A	202	LEU	0	-0.028	0.003	32.395	0.208	0.208	0.000	0.000	0.000	0.000
60	A	203	LYS	1	0.917	0.935	32.788	-8.335	-8.335	0.000	0.000	0.000	0.000
61	A	204	GLU	-1	-1.015	-1.015	32.792	8.264	8.264	0.000	0.000	0.000	0.000
62	A	205	LYS	1	0.885	0.950	31.650	-9.135	-9.135	0.000	0.000	0.000	0.000
63	A	206	TYR	0	-0.056	-0.072	27.473	0.383	0.383	0.000	0.000	0.000	0.000
64	A	207	LYS	1	0.895	0.969	28.282	-8.306	-8.306	0.000	0.000	0.000	0.000
65	A	208	ASP	-1	-0.935	-0.958	28.054	10.189	10.189	0.000	0.000	0.000	0.000
66	A	209	LYS	1	0.860	0.941	25.724	-10.450	-10.450	0.000	0.000	0.000	0.000
67	A	210	PRO	0	-0.032	-0.011	21.473	0.042	0.042	0.000	0.000	0.000	0.000
68	A	211	LEU	0	-0.008	0.011	18.820	0.158	0.158	0.000	0.000	0.000	0.000
69	A	212	TYR	0	0.022	0.033	13.147	0.619	0.619	0.000	0.000	0.000	0.000
70	A	213	PRO	0	-0.011	-0.012	16.624	-0.325	-0.325	0.000	0.000	0.000	0.000
71	A	214	ALA	0	0.018	0.009	17.896	-0.620	-0.620	0.000	0.000	0.000	0.000
72	A	215	ASN	0	-0.003	0.000	19.629	-1.278	-1.278	0.000	0.000	0.000	0.000
73	A	216	ASN	0	0.033	-0.012	19.332	0.105	0.105	0.000	0.000	0.000	0.000
74	A	217	THR	0	-0.052	-0.008	20.723	-0.231	-0.231	0.000	0.000	0.000	0.000
75	A	218	VAL	0	-0.038	-0.013	15.864	0.357	0.357	0.000	0.000	0.000	0.000
76	A	219	SER	0	0.079	0.041	17.824	-0.520	-0.520	0.000	0.000	0.000	0.000
77	A	220	GLN	0	0.076	0.039	19.027	0.352	0.352	0.000	0.000	0.000	0.000
78	A	221	GLU	-1	-0.879	-0.960	17.148	14.230	14.230	0.000	0.000	0.000	0.000
79	A	222	GLN	0	-0.047	-0.024	12.319	1.768	1.768	0.000	0.000	0.000	0.000
80	A	223	ALA	0	0.018	0.012	14.567	0.820	0.820	0.000	0.000	0.000	0.000
81	A	224	ASN	0	0.033	-0.008	16.451	0.016	0.016	0.000	0.000	0.000	0.000
82	A	225	LYS	1	0.939	0.980	10.486	-22.322	-22.322	0.000	0.000	0.000	0.000
83	A	226	TRP	0	0.039	0.019	9.074	0.570	0.570	0.000	0.000	0.000	0.000
84	A	227	LEU	0	-0.023	0.001	13.156	-0.044	-0.044	0.000	0.000	0.000	0.000
85	A	228	THR	0	-0.041	-0.028	12.711	-0.585	-0.585	0.000	0.000	0.000	0.000
86	A	229	GLU	-1	-0.849	-0.906	8.410	25.458	25.458	0.000	0.000	0.000	0.000
87	A	230	LEU	0	-0.031	-0.012	11.489	0.090	0.090	0.000	0.000	0.000	0.000
88	A	231	GLY	0	-0.035	0.000	14.276	-0.621	-0.621	0.000	0.000	0.000	0.000
89	A	232	GLY	0	0.006	0.011	16.317	-0.711	-0.711	0.000	0.000	0.000	0.000
90	A	233	THR	0	-0.013	-0.021	18.264	-0.296	-0.296	0.000	0.000	0.000	0.000
91	A	234	ILE	0	0.021	0.012	17.603	-0.669	-0.669	0.000	0.000	0.000	0.000
92	A	235	GLY	0	0.018	0.015	20.290	-0.271	-0.271	0.000	0.000	0.000	0.000
93	A	236	LYS	1	0.897	0.938	21.212	-10.563	-10.563	0.000	0.000	0.000	0.000
94	A	237	VAL	0	-0.022	0.004	19.776	0.025	0.025	0.000	0.000	0.000	0.000
95	A	238	SER	0	0.000	0.003	22.362	-0.405	-0.405	0.000	0.000	0.000	0.000
96	A	239	GLN	0	0.008	0.000	24.600	0.276	0.276	0.000	0.000	0.000	0.000
97	A	240	LYS	1	0.982	0.992	23.881	-12.100	-12.100	0.000	0.000	0.000	0.000
98	A	241	ASN	0	-0.020	-0.024	26.213	0.240	0.240	0.000	0.000	0.000	0.000
99	A	242	GLY	0	0.026	0.025	27.067	-0.220	-0.220	0.000	0.000	0.000	0.000
100	A	243	GLY	0	0.004	0.017	23.293	0.060	0.060	0.000	0.000	0.000	0.000
101	A	244	TYR	0	-0.023	-0.020	21.274	-0.483	-0.483	0.000	0.000	0.000	0.000
102	A	245	VAL	0	0.016	-0.002	20.209	0.550	0.550	0.000	0.000	0.000	0.000
103	A	246	VAL	0	-0.023	-0.011	16.897	-0.354	-0.354	0.000	0.000	0.000	0.000
104	A	247	SER	0	0.026	0.000	20.207	0.127	0.127	0.000	0.000	0.000	0.000
105	A	248	ILE	0	0.075	0.037	22.649	0.339	0.339	0.000	0.000	0.000	0.000
106	A	249	ASN	0	-0.056	-0.036	23.898	-0.781	-0.781	0.000	0.000	0.000	0.000
107	A	250	MET	0	-0.001	0.005	25.538	-0.101	-0.101	0.000	0.000	0.000	0.000
108	A	251	THR	0	-0.007	-0.009	28.540	-0.262	-0.262	0.000	0.000	0.000	0.000
109	A	252	PRO	0	0.037	0.030	28.624	-0.272	-0.272	0.000	0.000	0.000	0.000
110	A	253	ILE	0	0.067	0.028	31.610	-0.291	-0.291	0.000	0.000	0.000	0.000
111	A	254	ASP	-1	-0.884	-0.948	32.666	8.674	8.674	0.000	0.000	0.000	0.000
112	A	255	ASN	0	-0.091	-0.055	32.998	-0.360	-0.360	0.000	0.000	0.000	0.000
113	A	256	MET	0	-0.043	-0.001	34.285	-0.255	-0.255	0.000	0.000	0.000	0.000
114	A	257	LEU	0	-0.008	-0.013	36.851	-0.237	-0.237	0.000	0.000	0.000	0.000
115	A	258	LYS	1	0.957	0.985	35.896	-8.250	-8.250	0.000	0.000	0.000	0.000
116	A	259	SER	0	-0.040	-0.010	40.223	-0.253	-0.253	0.000	0.000	0.000	0.000
117	A	260	LEU	0	-0.008	-0.022	41.814	-0.181	-0.181	0.000	0.000	0.000	0.000
118	A	261	ASP	-1	-0.861	-0.919	43.375	6.771	6.771	0.000	0.000	0.000	0.000
119	A	262	ASN	0	-0.103	-0.051	43.511	-0.207	-0.207	0.000	0.000	0.000	0.000
120	A	263	LEU	0	-0.176	-0.061	46.058	-0.179	-0.179	0.000	0.000	0.000	0.000
121	A	264	GLY	0	0.048	0.011	48.497	0.019	0.019	0.000	0.000	0.000	0.000
122	A	265	GLY	0	0.017	0.010	50.318	0.034	0.034	0.000	0.000	0.000	0.000
123	A	266	ASN	0	0.014	0.034	48.928	0.231	0.231	0.000	0.000	0.000	0.000
124	A	267	GLY	0	-0.056	-0.060	50.882	-0.063	-0.063	0.000	0.000	0.000	0.000
125	A	268	GLU	-1	-0.892	-0.942	51.475	5.635	5.635	0.000	0.000	0.000	0.000
126	A	269	VAL	0	-0.006	0.008	49.906	-0.102	-0.102	0.000	0.000	0.000	0.000
127	A	270	VAL	0	0.001	-0.010	53.017	0.036	0.036	0.000	0.000	0.000	0.000
128	A	271	LEU	0	-0.039	-0.025	48.365	0.015	0.015	0.000	0.000	0.000	0.000
129	A	272	ASP	-1	-0.795	-0.904	52.763	5.651	5.651	0.000	0.000	0.000	0.000
130	A	273	ASN	0	0.029	-0.006	51.591	0.168	0.168	0.000	0.000	0.000	0.000
131	A	274	ALA	0	0.011	0.011	50.436	0.125	0.125	0.000	0.000	0.000	0.000
132	A	275	LYS	1	0.990	0.993	48.955	-5.926	-5.926	0.000	0.000	0.000	0.000
133	A	276	TYR	0	0.019	0.010	46.751	0.162	0.162	0.000	0.000	0.000	0.000
134	A	277	GLN	0	0.000	-0.012	46.297	0.271	0.271	0.000	0.000	0.000	0.000
135	A	278	ALA	0	-0.032	0.002	44.467	0.173	0.173	0.000	0.000	0.000	0.000
136	A	279	TRP	0	-0.005	-0.005	42.522	0.144	0.144	0.000	0.000	0.000	0.000
137	A	280	ASN	0	0.023	0.003	41.865	0.238	0.238	0.000	0.000	0.000	0.000
138	A	281	ALA	0	-0.013	0.007	40.409	0.195	0.195	0.000	0.000	0.000	0.000
139	A	282	GLY	0	0.008	0.007	38.218	0.203	0.203	0.000	0.000	0.000	0.000
140	A	283	PHE	0	0.015	-0.004	36.913	0.247	0.247	0.000	0.000	0.000	0.000
141	A	284	SER	0	0.002	-0.021	36.341	0.247	0.247	0.000	0.000	0.000	0.000
142	A	285	ALA	0	0.026	0.027	34.353	0.242	0.242	0.000	0.000	0.000	0.000
143	A	286	GLU	-1	-0.855	-0.947	32.352	9.254	9.254	0.000	0.000	0.000	0.000
144	A	287	ASP	-1	-0.856	-0.915	31.349	9.280	9.280	0.000	0.000	0.000	0.000
145	A	288	GLU	-1	-0.783	-0.905	30.852	9.748	9.748	0.000	0.000	0.000	0.000
146	A	289	THR	0	-0.051	-0.004	27.038	0.488	0.488	0.000	0.000	0.000	0.000
147	A	290	MET	0	-0.051	-0.023	26.497	0.533	0.533	0.000	0.000	0.000	0.000
148	A	291	LYS	1	0.903	0.971	26.160	-9.312	-9.312	0.000	0.000	0.000	0.000
149	A	292	ASN	0	-0.053	-0.051	25.162	0.605	0.605	0.000	0.000	0.000	0.000
150	A	293	ASN	0	0.003	0.009	22.290	0.929	0.929	0.000	0.000	0.000	0.000
151	A	294	LEU	0	-0.001	0.007	21.263	0.706	0.706	0.000	0.000	0.000	0.000
152	A	295	GLN	0	0.029	0.000	21.590	0.245	0.245	0.000	0.000	0.000	0.000
153	A	296	THR	0	-0.031	-0.018	17.735	0.606	0.606	0.000	0.000	0.000	0.000
154	A	297	LEU	0	-0.012	-0.003	15.786	0.919	0.919	0.000	0.000	0.000	0.000
155	A	298	VAL	0	0.022	0.013	16.795	0.966	0.966	0.000	0.000	0.000	0.000
156	A	299	GLN	0	-0.017	-0.007	17.762	0.366	0.366	0.000	0.000	0.000	0.000
157	A	300	LYS	1	0.913	0.960	12.744	-17.455	-17.455	0.000	0.000	0.000	0.000
158	A	301	TYR	0	0.020	0.014	12.799	1.184	1.184	0.000	0.000	0.000	0.000
159	A	302	SER	0	-0.004	-0.001	13.600	1.353	1.353	0.000	0.000	0.000	0.000
160	A	303	ASN	0	0.025	0.006	10.937	0.190	0.190	0.000	0.000	0.000	0.000
161	A	304	ALA	0	-0.011	-0.001	9.149	1.407	1.407	0.000	0.000	0.000	0.000
162	A	305	ASN	0	0.031	-0.009	9.553	2.595	2.595	0.000	0.000	0.000	0.000
163	A	306	SER	0	0.019	0.021	12.246	-0.106	-0.106	0.000	0.000	0.000	0.000
164	A	307	ILE	0	-0.029	-0.014	6.370	0.499	0.499	0.000	0.000	0.000	0.000
165	A	308	PHE	0	-0.030	-0.019	7.309	1.041	1.041	0.000	0.000	0.000	0.000
166	A	309	ASP	-1	-0.884	-0.945	9.240	21.384	21.384	0.000	0.000	0.000	0.000
167	A	310	ASN	0	-0.048	-0.035	12.044	-1.531	-1.531	0.000	0.000	0.000	0.000
168	A	311	LEU	0	-0.041	-0.016	4.840	-1.046	-1.046	0.000	0.000	0.000	0.000
169	A	312	VAL	0	0.005	0.002	7.236	3.157	3.157	0.000	0.000	0.000	0.000
170	A	313	LYS	1	0.895	0.975	10.057	-21.278	-21.278	0.000	0.000	0.000	0.000
171	A	314	VAL	0	-0.050	-0.016	10.499	-1.097	-1.097	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:144:ASP)