FMO DATABASE

FMODB ID: KG973

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1608299.393162
FMO2-HF: Nuclear repulsion	1542078.409908
FMO2-HF: Total energy	-66220.983254
FMO2-MP2: Total energy	-66414.974363

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.
-61.205	-59.331	13.289	-8.145	-7.019	0.094

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 : -0.869 / q_NPA : -0.942

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	-0.003	-0.012	1.749	-38.775	-37.331	13.274	-7.876	-6.843	0.092
4	A	147	GLU	-1	-0.783	-0.885	4.059	18.541	18.971	0.015	-0.269	-0.176	0.002
5	A	148	GLN	0	-0.035	-0.008	6.369	-9.794	-9.794	0.000	0.000	0.000	0.000
6	A	149	TYR	0	-0.040	-0.043	5.759	-2.674	-2.674	0.000	0.000	0.000	0.000
7	A	150	LEU	0	0.032	0.010	7.524	-4.077	-4.077	0.000	0.000	0.000	0.000
8	A	151	LYS	1	0.817	0.878	10.073	-31.204	-31.204	0.000	0.000	0.000	0.000
9	A	152	VAL	0	-0.056	-0.007	10.946	-2.188	-2.188	0.000	0.000	0.000	0.000
10	A	153	TYR	0	-0.034	-0.052	10.158	-2.821	-2.821	0.000	0.000	0.000	0.000
11	A	154	GLU	-1	-0.921	-0.953	13.731	15.928	15.928	0.000	0.000	0.000	0.000
12	A	155	HIS	0	0.046	0.021	16.058	-1.241	-1.241	0.000	0.000	0.000	0.000
13	A	156	ALA	0	-0.008	-0.003	16.472	-1.242	-1.242	0.000	0.000	0.000	0.000
14	A	157	VAL	0	0.005	-0.009	17.438	-1.063	-1.063	0.000	0.000	0.000	0.000
15	A	158	SER	0	0.019	0.037	19.652	-1.388	-1.388	0.000	0.000	0.000	0.000
16	A	159	SER	0	-0.024	-0.022	21.109	-1.038	-1.038	0.000	0.000	0.000	0.000
17	A	160	TYR	0	0.012	-0.008	22.300	-0.743	-0.743	0.000	0.000	0.000	0.000
18	A	161	THR	0	-0.028	-0.037	23.160	-0.609	-0.609	0.000	0.000	0.000	0.000
19	A	162	GLN	0	0.001	0.011	24.355	-0.947	-0.947	0.000	0.000	0.000	0.000
20	A	163	MET	0	-0.024	0.010	27.048	-0.660	-0.660	0.000	0.000	0.000	0.000
21	A	164	TYR	0	0.017	-0.031	28.186	-0.343	-0.343	0.000	0.000	0.000	0.000
22	A	165	GLN	0	-0.006	0.002	28.362	-0.050	-0.050	0.000	0.000	0.000	0.000
23	A	166	ASP	-1	-0.795	-0.865	31.553	9.584	9.584	0.000	0.000	0.000	0.000
24	A	167	PHE	0	0.006	-0.010	32.671	-0.372	-0.372	0.000	0.000	0.000	0.000
25	A	168	SER	0	0.025	-0.004	33.156	-0.296	-0.296	0.000	0.000	0.000	0.000
26	A	169	ALA	0	-0.010	0.016	35.661	-0.294	-0.294	0.000	0.000	0.000	0.000
27	A	170	VAL	0	-0.016	-0.002	37.255	-0.315	-0.315	0.000	0.000	0.000	0.000
28	A	171	LEU	0	-0.023	-0.013	35.447	-0.282	-0.282	0.000	0.000	0.000	0.000
29	A	172	SER	0	-0.050	-0.041	39.270	-0.214	-0.214	0.000	0.000	0.000	0.000
30	A	173	SER	0	-0.054	-0.025	41.636	-0.241	-0.241	0.000	0.000	0.000	0.000
31	A	174	LEU	0	-0.023	0.003	41.499	-0.215	-0.215	0.000	0.000	0.000	0.000
32	A	175	ALA	0	0.018	0.003	44.295	-0.157	-0.157	0.000	0.000	0.000	0.000
33	A	176	GLY	0	-0.008	0.008	47.013	-0.166	-0.166	0.000	0.000	0.000	0.000
34	A	177	TRP	0	-0.046	-0.039	42.691	-0.058	-0.058	0.000	0.000	0.000	0.000
35	A	178	ILE	0	0.024	0.010	46.199	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	179	SER	0	-0.031	-0.014	50.430	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	180	PRO	0	0.025	-0.005	54.168	0.025	0.025	0.000	0.000	0.000	0.000
38	A	181	GLY	0	0.010	0.015	57.003	0.028	0.028	0.000	0.000	0.000	0.000
39	A	182	GLY	0	0.007	0.019	57.921	-0.082	-0.082	0.000	0.000	0.000	0.000
40	A	183	ASN	0	-0.112	-0.047	60.888	-0.053	-0.053	0.000	0.000	0.000	0.000
41	A	184	ASP	-1	-0.859	-0.935	62.745	5.020	5.020	0.000	0.000	0.000	0.000
42	A	185	GLY	0	0.018	0.000	62.544	-0.059	-0.059	0.000	0.000	0.000	0.000
43	A	186	ASN	0	-0.074	-0.043	56.683	0.087	0.087	0.000	0.000	0.000	0.000
44	A	187	SER	0	-0.007	-0.001	55.865	0.062	0.062	0.000	0.000	0.000	0.000
45	A	188	VAL	0	0.004	0.012	51.044	-0.045	-0.045	0.000	0.000	0.000	0.000
46	A	189	LYS	1	0.845	0.898	53.678	-5.693	-5.693	0.000	0.000	0.000	0.000
47	A	190	LEU	0	0.012	0.016	46.177	0.061	0.061	0.000	0.000	0.000	0.000
48	A	191	GLN	0	-0.020	-0.026	49.136	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	192	VAL	0	0.021	0.011	46.764	0.182	0.182	0.000	0.000	0.000	0.000
50	A	193	ASN	0	0.023	0.011	46.254	0.165	0.165	0.000	0.000	0.000	0.000
51	A	194	SER	0	-0.006	-0.001	46.527	0.097	0.097	0.000	0.000	0.000	0.000
52	A	195	LEU	0	0.024	0.021	40.906	0.164	0.164	0.000	0.000	0.000	0.000
53	A	196	LYS	1	0.814	0.897	41.874	-7.044	-7.044	0.000	0.000	0.000	0.000
54	A	197	LYS	1	0.918	0.960	41.563	-7.122	-7.122	0.000	0.000	0.000	0.000
55	A	198	ALA	0	0.015	0.009	40.594	0.185	0.185	0.000	0.000	0.000	0.000
56	A	199	LEU	0	0.001	-0.002	36.885	0.298	0.298	0.000	0.000	0.000	0.000
57	A	200	GLU	-1	-0.879	-0.957	36.782	7.804	7.804	0.000	0.000	0.000	0.000
58	A	201	GLU	-1	-0.876	-0.936	37.374	7.877	7.877	0.000	0.000	0.000	0.000
59	A	202	LEU	0	-0.020	0.001	32.240	0.238	0.238	0.000	0.000	0.000	0.000
60	A	203	LYS	1	0.889	0.915	32.783	-8.712	-8.712	0.000	0.000	0.000	0.000
61	A	204	GLU	-1	-0.844	-0.897	32.771	9.042	9.042	0.000	0.000	0.000	0.000
62	A	205	LYS	1	0.806	0.891	31.713	-9.586	-9.586	0.000	0.000	0.000	0.000
63	A	206	TYR	0	-0.035	-0.065	27.000	0.521	0.521	0.000	0.000	0.000	0.000
64	A	207	LYS	1	0.794	0.901	28.095	-8.685	-8.685	0.000	0.000	0.000	0.000
65	A	208	ASP	-1	-0.844	-0.916	27.835	11.137	11.137	0.000	0.000	0.000	0.000
66	A	209	LYS	1	0.794	0.908	25.025	-11.356	-11.356	0.000	0.000	0.000	0.000
67	A	210	PRO	0	-0.031	-0.005	21.168	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	211	LEU	0	0.020	0.019	18.492	0.263	0.263	0.000	0.000	0.000	0.000
69	A	212	TYR	0	0.043	0.029	12.745	1.190	1.190	0.000	0.000	0.000	0.000
70	A	213	PRO	0	-0.010	-0.012	16.152	-0.512	-0.512	0.000	0.000	0.000	0.000
71	A	214	ALA	0	0.022	0.023	16.898	-0.761	-0.761	0.000	0.000	0.000	0.000
72	A	215	ASN	0	-0.017	-0.014	18.467	-1.511	-1.511	0.000	0.000	0.000	0.000
73	A	216	ASN	0	0.007	0.009	18.566	0.269	0.269	0.000	0.000	0.000	0.000
74	A	217	THR	0	-0.047	-0.015	20.062	-0.110	-0.110	0.000	0.000	0.000	0.000
75	A	218	VAL	0	-0.021	-0.010	15.340	0.679	0.679	0.000	0.000	0.000	0.000
76	A	219	SER	0	0.029	-0.017	17.857	-0.571	-0.571	0.000	0.000	0.000	0.000
77	A	220	GLN	0	0.059	0.042	18.532	0.259	0.259	0.000	0.000	0.000	0.000
78	A	221	GLU	-1	-0.800	-0.893	16.943	15.621	15.621	0.000	0.000	0.000	0.000
79	A	222	GLN	0	-0.002	0.005	10.713	0.842	0.842	0.000	0.000	0.000	0.000
80	A	223	ALA	0	0.033	0.017	14.377	1.003	1.003	0.000	0.000	0.000	0.000
81	A	224	ASN	0	0.016	-0.005	16.709	-0.052	-0.052	0.000	0.000	0.000	0.000
82	A	225	LYS	1	0.889	0.957	10.546	-23.540	-23.540	0.000	0.000	0.000	0.000
83	A	226	TRP	0	0.027	0.016	8.959	0.783	0.783	0.000	0.000	0.000	0.000
84	A	227	LEU	0	-0.024	0.006	13.412	0.033	0.033	0.000	0.000	0.000	0.000
85	A	228	THR	0	-0.049	-0.042	13.350	-0.603	-0.603	0.000	0.000	0.000	0.000
86	A	229	GLU	-1	-0.783	-0.860	8.815	26.188	26.188	0.000	0.000	0.000	0.000
87	A	230	LEU	0	-0.023	-0.017	11.760	0.091	0.091	0.000	0.000	0.000	0.000
88	A	231	GLY	0	0.023	0.034	14.523	-0.623	-0.623	0.000	0.000	0.000	0.000
89	A	232	GLY	0	-0.016	-0.025	16.592	-0.664	-0.664	0.000	0.000	0.000	0.000
90	A	233	THR	0	0.001	0.001	18.864	-0.361	-0.361	0.000	0.000	0.000	0.000
91	A	234	ILE	0	0.014	0.016	18.060	-0.717	-0.717	0.000	0.000	0.000	0.000
92	A	235	GLY	0	0.026	-0.004	20.673	-0.175	-0.175	0.000	0.000	0.000	0.000
93	A	236	LYS	1	0.872	0.925	21.631	-11.078	-11.078	0.000	0.000	0.000	0.000
94	A	237	VAL	0	-0.029	-0.004	19.764	0.061	0.061	0.000	0.000	0.000	0.000
95	A	238	SER	0	0.016	0.015	22.435	-0.531	-0.531	0.000	0.000	0.000	0.000
96	A	239	GLN	0	-0.004	-0.007	23.881	0.238	0.238	0.000	0.000	0.000	0.000
97	A	240	LYS	1	0.877	0.925	24.336	-12.406	-12.406	0.000	0.000	0.000	0.000
98	A	241	ASN	0	0.001	-0.014	25.826	0.474	0.474	0.000	0.000	0.000	0.000
99	A	242	GLY	0	0.028	0.020	26.475	-0.434	-0.434	0.000	0.000	0.000	0.000
100	A	243	GLY	0	-0.007	0.015	23.002	0.142	0.142	0.000	0.000	0.000	0.000
101	A	244	TYR	0	-0.059	-0.036	20.731	-0.687	-0.687	0.000	0.000	0.000	0.000
102	A	245	VAL	0	0.027	0.010	19.790	0.688	0.688	0.000	0.000	0.000	0.000
103	A	246	VAL	0	-0.014	-0.006	16.897	-0.427	-0.427	0.000	0.000	0.000	0.000
104	A	247	SER	0	0.039	0.008	20.100	0.246	0.246	0.000	0.000	0.000	0.000
105	A	248	ILE	0	0.079	0.031	22.801	0.329	0.329	0.000	0.000	0.000	0.000
106	A	249	ASN	0	-0.075	-0.037	24.086	-0.842	-0.842	0.000	0.000	0.000	0.000
107	A	250	MET	0	0.022	0.005	25.687	-0.257	-0.257	0.000	0.000	0.000	0.000
108	A	251	THR	0	-0.013	0.010	28.721	-0.353	-0.353	0.000	0.000	0.000	0.000
109	A	252	PRO	0	0.051	0.035	28.961	-0.332	-0.332	0.000	0.000	0.000	0.000
110	A	253	ILE	0	0.054	0.027	31.872	-0.349	-0.349	0.000	0.000	0.000	0.000
111	A	254	ASP	-1	-0.864	-0.934	32.037	9.266	9.266	0.000	0.000	0.000	0.000
112	A	255	ASN	0	-0.066	-0.025	33.472	-0.428	-0.428	0.000	0.000	0.000	0.000
113	A	256	MET	0	-0.022	0.008	34.518	-0.275	-0.275	0.000	0.000	0.000	0.000
114	A	257	LEU	0	-0.009	0.009	37.234	-0.248	-0.248	0.000	0.000	0.000	0.000
115	A	258	LYS	1	0.898	0.928	35.390	-8.794	-8.794	0.000	0.000	0.000	0.000
116	A	259	SER	0	-0.024	0.001	40.332	-0.300	-0.300	0.000	0.000	0.000	0.000
117	A	260	LEU	0	0.005	0.001	41.703	-0.202	-0.202	0.000	0.000	0.000	0.000
118	A	261	ASP	-1	-0.808	-0.894	42.857	7.131	7.131	0.000	0.000	0.000	0.000
119	A	262	ASN	0	-0.085	-0.047	43.555	-0.295	-0.295	0.000	0.000	0.000	0.000
120	A	263	LEU	0	-0.056	-0.025	46.487	-0.167	-0.167	0.000	0.000	0.000	0.000
121	A	264	GLY	0	0.000	0.018	48.705	-0.157	-0.157	0.000	0.000	0.000	0.000
122	A	265	GLY	0	-0.007	-0.014	50.648	-0.038	-0.038	0.000	0.000	0.000	0.000
123	A	266	ASN	0	-0.015	-0.008	48.432	0.217	0.217	0.000	0.000	0.000	0.000
124	A	267	GLY	0	-0.030	-0.033	50.799	-0.058	-0.058	0.000	0.000	0.000	0.000
125	A	268	GLU	-1	-0.809	-0.866	51.343	5.827	5.827	0.000	0.000	0.000	0.000
126	A	269	VAL	0	-0.027	-0.009	50.349	-0.101	-0.101	0.000	0.000	0.000	0.000
127	A	270	VAL	0	0.007	0.005	53.149	0.067	0.067	0.000	0.000	0.000	0.000
128	A	271	LEU	0	-0.037	-0.023	49.071	0.035	0.035	0.000	0.000	0.000	0.000
129	A	272	ASP	-1	-0.746	-0.874	53.271	5.854	5.854	0.000	0.000	0.000	0.000
130	A	273	ASN	0	0.035	0.017	51.863	0.202	0.202	0.000	0.000	0.000	0.000
131	A	274	ALA	0	-0.015	-0.003	50.584	0.145	0.145	0.000	0.000	0.000	0.000
132	A	275	LYS	1	0.893	0.931	48.695	-6.189	-6.189	0.000	0.000	0.000	0.000
133	A	276	TYR	0	0.002	0.002	45.558	0.125	0.125	0.000	0.000	0.000	0.000
134	A	277	GLN	0	0.008	-0.016	46.394	0.306	0.306	0.000	0.000	0.000	0.000
135	A	278	ALA	0	-0.027	-0.006	44.615	0.186	0.186	0.000	0.000	0.000	0.000
136	A	279	TRP	0	0.001	0.002	43.031	0.178	0.178	0.000	0.000	0.000	0.000
137	A	280	ASN	0	0.023	0.018	41.998	0.197	0.197	0.000	0.000	0.000	0.000
138	A	281	ALA	0	-0.006	0.012	40.605	0.215	0.215	0.000	0.000	0.000	0.000
139	A	282	GLY	0	0.009	0.009	38.524	0.223	0.223	0.000	0.000	0.000	0.000
140	A	283	PHE	0	0.011	-0.014	37.177	0.280	0.280	0.000	0.000	0.000	0.000
141	A	284	SER	0	0.015	-0.025	36.517	0.253	0.253	0.000	0.000	0.000	0.000
142	A	285	ALA	0	0.015	0.017	34.569	0.260	0.260	0.000	0.000	0.000	0.000
143	A	286	GLU	-1	-0.818	-0.904	32.060	9.836	9.836	0.000	0.000	0.000	0.000
144	A	287	ASP	-1	-0.842	-0.907	31.664	9.675	9.675	0.000	0.000	0.000	0.000
145	A	288	GLU	-1	-0.759	-0.868	31.097	10.170	10.170	0.000	0.000	0.000	0.000
146	A	289	THR	0	-0.056	-0.022	27.772	0.496	0.496	0.000	0.000	0.000	0.000
147	A	290	MET	0	-0.050	-0.018	26.960	0.563	0.563	0.000	0.000	0.000	0.000
148	A	291	LYS	1	0.828	0.918	26.530	-9.600	-9.600	0.000	0.000	0.000	0.000
149	A	292	ASN	0	-0.029	-0.047	25.827	0.580	0.580	0.000	0.000	0.000	0.000
150	A	293	ASN	0	0.014	0.023	22.762	0.908	0.908	0.000	0.000	0.000	0.000
151	A	294	LEU	0	-0.001	0.008	21.698	0.772	0.772	0.000	0.000	0.000	0.000
152	A	295	GLN	0	0.000	-0.005	21.938	0.314	0.314	0.000	0.000	0.000	0.000
153	A	296	THR	0	-0.029	-0.018	18.103	0.577	0.577	0.000	0.000	0.000	0.000
154	A	297	LEU	0	-0.020	-0.001	16.601	0.986	0.986	0.000	0.000	0.000	0.000
155	A	298	VAL	0	0.003	0.003	17.193	1.136	1.136	0.000	0.000	0.000	0.000
156	A	299	GLN	0	0.000	-0.002	18.157	0.707	0.707	0.000	0.000	0.000	0.000
157	A	300	LYS	1	0.847	0.934	11.329	-21.533	-21.533	0.000	0.000	0.000	0.000
158	A	301	TYR	0	-0.011	-0.011	13.238	1.240	1.240	0.000	0.000	0.000	0.000
159	A	302	SER	0	-0.017	-0.001	14.098	1.064	1.064	0.000	0.000	0.000	0.000
160	A	303	ASN	0	0.001	-0.010	11.090	-0.036	-0.036	0.000	0.000	0.000	0.000
161	A	304	ALA	0	0.004	0.005	9.896	1.406	1.406	0.000	0.000	0.000	0.000
162	A	305	ASN	0	0.012	-0.008	10.253	2.575	2.575	0.000	0.000	0.000	0.000
163	A	306	SER	0	0.023	0.025	12.243	0.565	0.565	0.000	0.000	0.000	0.000
164	A	307	ILE	0	0.012	0.009	7.410	0.127	0.127	0.000	0.000	0.000	0.000
165	A	308	PHE	0	-0.002	-0.013	6.448	0.700	0.700	0.000	0.000	0.000	0.000
166	A	309	ASP	-1	-0.813	-0.913	8.970	21.677	21.677	0.000	0.000	0.000	0.000
167	A	310	ASN	0	-0.066	-0.033	11.680	-2.446	-2.446	0.000	0.000	0.000	0.000
168	A	311	LEU	0	-0.028	-0.006	4.895	-1.213	-1.213	0.000	0.000	0.000	0.000
169	A	312	VAL	0	-0.029	-0.008	7.160	2.094	2.094	0.000	0.000	0.000	0.000
170	A	313	LYS	1	0.804	0.899	9.838	-22.992	-22.992	0.000	0.000	0.000	0.000
171	A	314	VAL	0	-0.035	-0.001	10.896	-1.764	-1.764	0.000	0.000	0.000	0.000

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