FMO DATABASE

FMODB ID: V55Q1

Calculation Name: 4I98-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I98

Chain ID: A

ChEMBL ID:

UniProt ID: C1CMI6

Base Structure: X-ray

Registration Date: 2023-06-21

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	150
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1186169.435705
FMO2-HF: Nuclear repulsion	1125040.674874
FMO2-HF: Total energy	-61128.76083
FMO2-MP2: Total energy	-61306.882547

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:6:LYS)

Summations of interaction energy for fragment #1(A:6:LYS)

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.
-229.233	-235.58	41.594	-17.291	-17.955	-0.189

Interaction energy analysis for fragmet #1(A:6:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.714 / q_NPA : 0.814

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	8	PHE	0	-0.012	-0.004	3.211	5.319	7.260	0.027	-0.701	-1.267	-0.002
4	A	9	GLU	-1	-0.897	-0.936	6.167	-24.776	-24.776	0.000	0.000	0.000	0.000
5	A	10	GLY	0	-0.013	-0.009	8.420	2.021	2.021	0.000	0.000	0.000	0.000
6	A	11	PRO	0	-0.020	-0.032	8.787	-0.687	-0.687	0.000	0.000	0.000	0.000
7	A	12	LEU	0	0.017	-0.001	10.451	0.277	0.277	0.000	0.000	0.000	0.000
8	A	13	ASP	-1	-0.763	-0.848	9.076	-20.829	-20.829	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.009	0.002	5.616	0.622	0.622	0.000	0.000	0.000	0.000
10	A	15	LEU	0	0.009	-0.008	8.484	0.824	0.824	0.000	0.000	0.000	0.000
11	A	16	LEU	0	0.014	0.023	12.073	1.069	1.069	0.000	0.000	0.000	0.000
12	A	17	HIS	0	0.012	0.010	7.813	1.907	1.907	0.000	0.000	0.000	0.000
13	A	18	LEU	0	-0.012	-0.003	10.168	0.780	0.780	0.000	0.000	0.000	0.000
14	A	19	VAL	0	0.056	0.018	12.556	0.762	0.762	0.000	0.000	0.000	0.000
15	A	20	SER	0	-0.023	-0.004	14.457	0.492	0.492	0.000	0.000	0.000	0.000
16	A	21	LYS	1	0.761	0.861	12.503	16.994	16.994	0.000	0.000	0.000	0.000
17	A	22	TYR	0	0.027	0.012	16.769	0.239	0.239	0.000	0.000	0.000	0.000
18	A	23	GLN	0	-0.119	-0.051	18.856	0.759	0.759	0.000	0.000	0.000	0.000
19	A	24	MET	0	-0.062	-0.019	21.809	-0.145	-0.145	0.000	0.000	0.000	0.000
20	A	25	ASP	-1	-0.851	-0.893	24.826	-9.902	-9.902	0.000	0.000	0.000	0.000
21	A	26	ILE	0	-0.091	-0.056	22.144	-0.434	-0.434	0.000	0.000	0.000	0.000
22	A	27	TYR	0	-0.030	-0.029	21.621	-0.414	-0.414	0.000	0.000	0.000	0.000
23	A	28	ASP	-1	-0.834	-0.929	23.152	-10.222	-10.222	0.000	0.000	0.000	0.000
24	A	29	VAL	0	-0.036	-0.025	24.856	0.058	0.058	0.000	0.000	0.000	0.000
25	A	30	PRO	0	0.032	0.038	20.534	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	31	ILE	0	-0.005	-0.011	19.922	-0.630	-0.630	0.000	0.000	0.000	0.000
27	A	32	THR	0	0.030	0.006	19.452	-0.684	-0.684	0.000	0.000	0.000	0.000
28	A	33	GLU	-1	-0.900	-0.955	18.885	-13.041	-13.041	0.000	0.000	0.000	0.000
29	A	34	VAL	0	-0.014	0.002	14.712	-0.956	-0.956	0.000	0.000	0.000	0.000
30	A	35	ILE	0	0.007	0.004	14.662	-1.352	-1.352	0.000	0.000	0.000	0.000
31	A	36	GLU	-1	-0.752	-0.866	15.214	-17.082	-17.082	0.000	0.000	0.000	0.000
32	A	37	GLN	0	-0.027	-0.020	12.526	-1.530	-1.530	0.000	0.000	0.000	0.000
33	A	38	TYR	0	0.015	-0.002	9.520	-2.299	-2.299	0.000	0.000	0.000	0.000
34	A	39	LEU	0	-0.009	-0.015	10.752	-2.319	-2.319	0.000	0.000	0.000	0.000
35	A	40	ALA	0	-0.011	0.005	12.009	-1.543	-1.543	0.000	0.000	0.000	0.000
36	A	41	TYR	0	0.007	0.017	3.744	-1.173	-0.884	0.002	-0.048	-0.243	0.000
37	A	42	VAL	0	-0.007	-0.001	7.098	-5.103	-5.103	0.000	0.000	0.000	0.000
38	A	43	SER	0	-0.033	-0.012	7.716	-2.799	-2.799	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.050	-0.063	9.207	-1.405	-1.405	0.000	0.000	0.000	0.000
40	A	45	LEU	0	0.001	0.014	1.986	-3.325	-3.356	3.435	-0.774	-2.630	-0.003
41	A	46	GLN	0	0.005	-0.013	4.453	-5.630	-5.565	-0.001	-0.014	-0.050	0.000
42	A	47	ALA	0	-0.021	-0.002	6.040	1.775	1.775	0.000	0.000	0.000	0.000
43	A	48	MET	0	-0.053	-0.029	6.393	3.787	3.787	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.859	0.932	2.244	51.657	51.857	2.044	-0.830	-1.414	-0.001
45	A	50	LEU	0	0.052	0.042	2.191	-29.249	-27.201	2.584	-2.371	-2.261	-0.036
46	A	51	GLU	-1	-0.778	-0.866	1.757	-137.299	-149.683	31.721	-11.643	-7.693	-0.139
47	A	52	VAL	0	0.012	-0.009	2.374	7.934	9.388	1.783	-0.908	-2.329	-0.008
48	A	53	THR	0	-0.024	-0.019	4.830	2.554	2.625	-0.001	-0.002	-0.068	0.000
49	A	54	GLY	0	0.021	0.006	6.565	3.849	3.849	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.850	-0.927	9.963	-19.336	-19.336	0.000	0.000	0.000	0.000
51	A	56	TYR	0	-0.004	0.003	6.176	0.394	0.394	0.000	0.000	0.000	0.000
52	A	57	MET	0	-0.012	-0.008	9.822	1.279	1.279	0.000	0.000	0.000	0.000
53	A	58	VAL	0	0.005	0.018	11.821	1.707	1.707	0.000	0.000	0.000	0.000
54	A	59	MET	0	0.024	0.032	12.583	1.555	1.555	0.000	0.000	0.000	0.000
55	A	60	ALA	0	-0.016	-0.014	12.637	1.122	1.122	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.061	-0.042	14.531	1.401	1.401	0.000	0.000	0.000	0.000
57	A	62	GLN	0	0.066	0.032	17.722	1.280	1.280	0.000	0.000	0.000	0.000
58	A	63	LEU	0	0.043	0.020	14.688	0.743	0.743	0.000	0.000	0.000	0.000
59	A	64	MET	0	-0.048	-0.012	16.391	0.995	0.995	0.000	0.000	0.000	0.000
60	A	65	LEU	0	-0.023	-0.016	20.357	0.802	0.802	0.000	0.000	0.000	0.000
61	A	66	ILE	0	-0.001	0.018	19.949	0.574	0.574	0.000	0.000	0.000	0.000
62	A	67	LYS	1	0.790	0.879	19.258	16.006	16.006	0.000	0.000	0.000	0.000
63	A	68	SER	0	-0.053	-0.019	23.157	0.630	0.630	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.937	0.965	25.923	10.917	10.917	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.867	0.910	25.908	11.384	11.384	0.000	0.000	0.000	0.000
66	A	71	LEU	0	-0.052	-0.019	26.719	0.277	0.277	0.000	0.000	0.000	0.000
67	A	72	LEU	0	-0.075	-0.022	29.817	0.345	0.345	0.000	0.000	0.000	0.000
68	A	73	PRO	0	-0.017	-0.002	32.930	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	74	LYS	1	0.835	0.874	32.886	9.071	9.071	0.000	0.000	0.000	0.000
70	A	75	VAL	0	-0.029	-0.006	36.355	0.196	0.196	0.000	0.000	0.000	0.000
71	A	76	ALA	0	-0.037	-0.023	38.986	0.199	0.199	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.910	-0.939	38.173	-7.994	-7.994	0.000	0.000	0.000	0.000
73	A	78	VAL	0	-0.035	-0.023	39.272	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	79	THR	0	0.004	-0.011	34.697	0.053	0.053	0.000	0.000	0.000	0.000
75	A	80	ASP	-1	-0.824	-0.887	32.941	-9.239	-9.239	0.000	0.000	0.000	0.000
76	A	81	LEU	0	0.011	0.006	28.576	-0.230	-0.230	0.000	0.000	0.000	0.000
77	A	82	GLY	0	0.001	-0.011	28.602	-0.439	-0.439	0.000	0.000	0.000	0.000
78	A	83	ASP	-1	-0.822	-0.882	28.009	-10.038	-10.038	0.000	0.000	0.000	0.000
79	A	84	ASP	-1	-0.853	-0.934	27.420	-9.878	-9.878	0.000	0.000	0.000	0.000
80	A	85	LEU	0	-0.068	-0.038	23.124	-0.259	-0.259	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.852	-0.915	22.908	-12.308	-12.308	0.000	0.000	0.000	0.000
82	A	87	GLN	0	-0.027	-0.030	23.115	-0.267	-0.267	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.877	-0.916	23.300	-12.411	-12.411	0.000	0.000	0.000	0.000
84	A	89	LEU	0	0.034	0.013	16.702	-0.308	-0.308	0.000	0.000	0.000	0.000
85	A	90	LEU	0	-0.020	-0.026	19.512	-0.488	-0.488	0.000	0.000	0.000	0.000
86	A	91	SER	0	0.019	0.015	21.198	0.072	0.072	0.000	0.000	0.000	0.000
87	A	92	GLN	0	-0.094	-0.067	18.541	-0.826	-0.826	0.000	0.000	0.000	0.000
88	A	93	ILE	0	0.004	-0.001	15.638	-0.444	-0.444	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.770	-0.839	17.797	-11.898	-11.898	0.000	0.000	0.000	0.000
90	A	95	GLU	-1	-0.842	-0.904	20.781	-11.270	-11.270	0.000	0.000	0.000	0.000
91	A	96	TYR	0	-0.048	-0.048	12.396	0.192	0.192	0.000	0.000	0.000	0.000
92	A	97	ARG	1	0.826	0.871	17.534	11.907	11.907	0.000	0.000	0.000	0.000
93	A	98	LYS	1	0.817	0.890	18.416	11.118	11.118	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.008	-0.021	20.209	0.382	0.382	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.845	0.932	14.032	15.484	15.484	0.000	0.000	0.000	0.000
96	A	101	LEU	0	-0.008	-0.007	17.778	0.111	0.111	0.000	0.000	0.000	0.000
97	A	102	LEU	0	-0.032	-0.022	20.320	0.379	0.379	0.000	0.000	0.000	0.000
98	A	103	GLY	0	0.034	0.020	19.943	0.321	0.321	0.000	0.000	0.000	0.000
99	A	104	GLU	-1	-0.813	-0.894	17.022	-14.171	-14.171	0.000	0.000	0.000	0.000
100	A	105	HIS	0	-0.030	-0.017	20.518	0.597	0.597	0.000	0.000	0.000	0.000
101	A	106	LEU	0	-0.033	-0.014	23.624	0.454	0.454	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.789	-0.871	19.837	-11.990	-11.990	0.000	0.000	0.000	0.000
103	A	108	ALA	0	-0.026	-0.011	22.808	0.261	0.261	0.000	0.000	0.000	0.000
104	A	109	LYS	1	0.801	0.873	24.778	9.192	9.192	0.000	0.000	0.000	0.000
105	A	110	HIS	0	-0.089	-0.056	23.544	0.741	0.741	0.000	0.000	0.000	0.000
106	A	111	GLN	0	-0.007	-0.018	22.935	0.353	0.353	0.000	0.000	0.000	0.000
107	A	112	GLU	-1	-0.823	-0.878	26.928	-8.612	-8.612	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.843	0.904	30.249	8.844	8.844	0.000	0.000	0.000	0.000
109	A	114	ALA	0	0.036	0.022	27.695	0.268	0.268	0.000	0.000	0.000	0.000
110	A	115	GLN	0	-0.035	-0.019	28.480	0.061	0.061	0.000	0.000	0.000	0.000
111	A	116	TYR	0	-0.073	-0.015	31.970	0.382	0.382	0.000	0.000	0.000	0.000
112	A	117	TYR	0	0.013	0.015	30.021	-0.128	-0.128	0.000	0.000	0.000	0.000
113	A	118	SER	0	-0.032	-0.029	35.911	0.280	0.280	0.000	0.000	0.000	0.000
114	A	119	LYS	1	0.861	0.932	37.950	6.691	6.691	0.000	0.000	0.000	0.000
115	A	120	ALA	0	0.067	0.033	39.300	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	121	PRO	0	0.023	0.013	40.528	0.169	0.169	0.000	0.000	0.000	0.000
117	A	122	THR	0	-0.037	-0.034	43.749	-0.091	-0.091	0.000	0.000	0.000	0.000
118	A	123	GLU	-1	-0.901	-0.940	45.523	-6.679	-6.679	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.052	-0.017	47.737	0.087	0.087	0.000	0.000	0.000	0.000
120	A	125	ILE	0	-0.005	-0.007	51.198	-0.039	-0.039	0.000	0.000	0.000	0.000
121	A	126	TYR	0	-0.012	-0.013	54.199	0.025	0.025	0.000	0.000	0.000	0.000
122	A	127	GLU	-1	-0.929	-0.968	57.815	-5.318	-5.318	0.000	0.000	0.000	0.000
123	A	128	ASP	-1	-0.964	-0.975	60.461	-5.222	-5.222	0.000	0.000	0.000	0.000
124	A	129	ALA	0	-0.018	-0.004	55.543	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	130	GLU	-1	-0.972	-0.980	56.504	-5.355	-5.355	0.000	0.000	0.000	0.000
126	A	131	LEU	0	-0.041	-0.022	50.984	-0.088	-0.088	0.000	0.000	0.000	0.000
127	A	132	VAL	0	0.023	0.008	51.977	0.054	0.054	0.000	0.000	0.000	0.000
128	A	133	HIS	0	0.005	0.001	51.258	-0.209	-0.209	0.000	0.000	0.000	0.000
129	A	134	ASP	-1	-0.873	-0.926	48.216	-6.630	-6.630	0.000	0.000	0.000	0.000
130	A	135	LYS	1	0.799	0.898	43.744	6.708	6.708	0.000	0.000	0.000	0.000
131	A	136	THR	0	-0.012	-0.025	44.565	0.105	0.105	0.000	0.000	0.000	0.000
132	A	137	THR	0	0.023	-0.014	42.842	-0.090	-0.090	0.000	0.000	0.000	0.000
133	A	138	ILE	0	0.012	0.009	40.234	-0.203	-0.203	0.000	0.000	0.000	0.000
134	A	139	ASP	-1	-0.793	-0.872	39.320	-7.587	-7.587	0.000	0.000	0.000	0.000
135	A	140	LEU	0	0.014	0.010	39.331	-0.195	-0.195	0.000	0.000	0.000	0.000
136	A	141	PHE	0	0.005	0.004	34.319	-0.184	-0.184	0.000	0.000	0.000	0.000
137	A	142	LEU	0	0.036	0.022	34.854	-0.316	-0.316	0.000	0.000	0.000	0.000
138	A	143	ALA	0	0.010	0.022	34.424	-0.303	-0.303	0.000	0.000	0.000	0.000
139	A	144	PHE	0	0.000	-0.007	34.768	-0.242	-0.242	0.000	0.000	0.000	0.000
140	A	145	SER	0	-0.002	-0.025	31.663	-0.314	-0.314	0.000	0.000	0.000	0.000
141	A	146	ASN	0	-0.035	-0.028	30.295	-0.577	-0.577	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.014	0.001	29.810	-0.309	-0.309	0.000	0.000	0.000	0.000
143	A	148	LEU	0	-0.063	-0.029	29.441	-0.263	-0.263	0.000	0.000	0.000	0.000
144	A	149	ALA	0	0.021	0.018	26.165	-0.319	-0.319	0.000	0.000	0.000	0.000
145	A	150	LYS	1	0.903	0.932	25.101	10.810	10.810	0.000	0.000	0.000	0.000
146	A	151	LYS	1	0.845	0.934	25.326	10.811	10.811	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.887	0.940	23.028	12.897	12.897	0.000	0.000	0.000	0.000
148	A	153	GLU	-1	-0.945	-0.965	20.391	-13.929	-13.929	0.000	0.000	0.000	0.000
149	A	154	GLU	-1	-0.831	-0.907	20.626	-11.828	-11.828	0.000	0.000	0.000	0.000
150	A	155	PHE	0	-0.041	-0.009	18.271	0.146	0.146	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LYS)