FMO DATABASE

FMODB ID: R8QJ8

Calculation Name: 2H1E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H1E

Chain ID: A

ChEMBL ID:

UniProt ID: P32657

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptHSide
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	166
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1714714.642231
FMO2-HF: Nuclear repulsion	1645001.417388
FMO2-HF: Total energy	-69713.224843
FMO2-MP2: Total energy	-69918.249301

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:11:ASP)

Summations of interaction energy for fragment #1(A:11: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.
126.991	132.326	0.544	-3.347	-2.532	-0.021

Interaction energy analysis for fragmet #1(A:11:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.978 / q_NPA : -0.990

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	13	HIS	0	0.060	0.033	3.866	-5.019	-2.508	-0.029	-1.406	-1.076	0.002
4	A	14	GLY	0	-0.042	-0.015	7.224	-2.313	-2.313	0.000	0.000	0.000	0.000
5	A	15	ILE	0	-0.005	-0.008	9.049	-0.142	-0.142	0.000	0.000	0.000	0.000
6	A	16	ASP	-1	-0.859	-0.926	9.572	21.805	21.805	0.000	0.000	0.000	0.000
7	A	17	ILE	0	-0.043	-0.024	11.220	-1.284	-1.284	0.000	0.000	0.000	0.000
8	A	18	VAL	0	0.003	0.019	14.982	0.353	0.353	0.000	0.000	0.000	0.000
9	A	19	ILE	0	0.011	0.013	17.476	-0.555	-0.555	0.000	0.000	0.000	0.000
10	A	20	ASN	0	0.069	0.038	20.372	-0.879	-0.879	0.000	0.000	0.000	0.000
11	A	21	HIS	0	0.019	0.042	22.594	0.875	0.875	0.000	0.000	0.000	0.000
12	A	22	ARG	1	0.854	0.920	25.303	-12.102	-12.102	0.000	0.000	0.000	0.000
13	A	23	LEU	0	0.003	0.008	27.923	0.221	0.221	0.000	0.000	0.000	0.000
14	A	24	LYS	1	0.845	0.921	27.502	-10.225	-10.225	0.000	0.000	0.000	0.000
15	A	25	THR	0	-0.003	-0.035	27.889	-0.432	-0.432	0.000	0.000	0.000	0.000
16	A	26	SER	0	-0.072	-0.044	30.420	0.025	0.025	0.000	0.000	0.000	0.000
17	A	27	LEU	0	-0.030	0.010	32.094	-0.163	-0.163	0.000	0.000	0.000	0.000
18	A	28	GLU	-1	-0.935	-0.971	34.613	7.614	7.614	0.000	0.000	0.000	0.000
19	A	29	GLU	-1	-0.876	-0.955	36.572	8.115	8.115	0.000	0.000	0.000	0.000
20	A	30	GLY	0	-0.037	-0.025	37.638	0.021	0.021	0.000	0.000	0.000	0.000
21	A	31	LYS	1	0.808	0.892	35.459	-8.232	-8.232	0.000	0.000	0.000	0.000
22	A	32	VAL	0	-0.016	-0.002	32.343	0.092	0.092	0.000	0.000	0.000	0.000
23	A	33	LEU	0	-0.007	0.002	35.572	-0.068	-0.068	0.000	0.000	0.000	0.000
24	A	34	GLU	-1	-0.848	-0.891	38.732	7.622	7.622	0.000	0.000	0.000	0.000
25	A	35	LYS	1	0.857	0.922	39.371	-7.170	-7.170	0.000	0.000	0.000	0.000
26	A	36	THR	0	0.026	0.010	38.963	-0.205	-0.205	0.000	0.000	0.000	0.000
27	A	37	VAL	0	0.007	0.011	34.523	0.126	0.126	0.000	0.000	0.000	0.000
28	A	38	PRO	0	-0.001	0.012	31.863	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	39	ASP	-1	-0.738	-0.867	32.279	9.409	9.409	0.000	0.000	0.000	0.000
30	A	40	LEU	0	-0.004	-0.020	24.717	0.104	0.104	0.000	0.000	0.000	0.000
31	A	41	ASN	0	-0.076	-0.050	27.896	0.686	0.686	0.000	0.000	0.000	0.000
32	A	42	ASN	0	0.034	0.026	29.942	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	43	CYS	0	-0.007	0.004	26.644	0.032	0.032	0.000	0.000	0.000	0.000
34	A	44	LYS	1	0.848	0.915	24.552	-10.886	-10.886	0.000	0.000	0.000	0.000
35	A	45	GLU	-1	-0.903	-0.939	26.482	9.659	9.659	0.000	0.000	0.000	0.000
36	A	46	ASN	0	-0.024	-0.037	29.424	-0.233	-0.233	0.000	0.000	0.000	0.000
37	A	47	TYR	0	0.015	0.019	26.724	-0.203	-0.203	0.000	0.000	0.000	0.000
38	A	48	GLU	-1	-0.769	-0.836	23.964	11.946	11.946	0.000	0.000	0.000	0.000
39	A	49	PHE	0	-0.011	-0.028	20.543	-0.440	-0.440	0.000	0.000	0.000	0.000
40	A	50	LEU	0	-0.006	0.017	19.215	0.470	0.470	0.000	0.000	0.000	0.000
41	A	51	ILE	0	-0.026	-0.023	13.576	-0.202	-0.202	0.000	0.000	0.000	0.000
42	A	52	LYS	1	0.917	0.976	11.216	-21.425	-21.425	0.000	0.000	0.000	0.000
43	A	53	TRP	0	0.024	-0.006	9.659	0.449	0.449	0.000	0.000	0.000	0.000
44	A	54	THR	0	-0.004	-0.023	5.429	-1.263	-1.263	0.000	0.000	0.000	0.000
45	A	55	ASP	-1	-0.882	-0.947	2.600	40.374	43.198	0.573	-1.941	-1.456	-0.023
46	A	56	GLU	-1	-0.886	-0.919	6.233	28.387	28.387	0.000	0.000	0.000	0.000
47	A	57	SER	0	-0.042	-0.058	9.399	-1.912	-1.912	0.000	0.000	0.000	0.000
48	A	58	HIS	0	0.061	0.004	12.805	0.043	0.043	0.000	0.000	0.000	0.000
49	A	59	LEU	0	-0.052	-0.015	15.798	-0.799	-0.799	0.000	0.000	0.000	0.000
50	A	60	HIS	1	0.750	0.840	11.939	-23.769	-23.769	0.000	0.000	0.000	0.000
51	A	61	ASN	0	0.044	0.037	14.596	1.457	1.457	0.000	0.000	0.000	0.000
52	A	62	THR	0	-0.014	-0.021	16.011	-0.341	-0.341	0.000	0.000	0.000	0.000
53	A	63	TRP	0	-0.034	-0.019	18.079	-0.087	-0.087	0.000	0.000	0.000	0.000
54	A	64	GLU	-1	-0.783	-0.834	16.978	16.745	16.745	0.000	0.000	0.000	0.000
55	A	65	THR	0	0.028	0.005	20.428	-0.632	-0.632	0.000	0.000	0.000	0.000
56	A	66	TYR	0	0.007	-0.057	20.703	0.504	0.504	0.000	0.000	0.000	0.000
57	A	67	GLU	-1	-1.007	-0.992	20.935	12.214	12.214	0.000	0.000	0.000	0.000
58	A	68	SER	0	-0.027	-0.037	20.054	0.114	0.114	0.000	0.000	0.000	0.000
59	A	69	ILE	0	-0.018	0.005	16.054	0.775	0.775	0.000	0.000	0.000	0.000
60	A	70	GLY	0	0.022	0.022	16.252	1.036	1.036	0.000	0.000	0.000	0.000
61	A	71	GLN	0	-0.096	-0.057	15.521	0.187	0.187	0.000	0.000	0.000	0.000
62	A	72	VAL	0	0.059	0.051	12.139	1.514	1.514	0.000	0.000	0.000	0.000
63	A	73	ARG	1	0.842	0.921	5.439	-35.357	-35.357	0.000	0.000	0.000	0.000
64	A	74	GLY	0	0.055	0.022	11.184	0.004	0.004	0.000	0.000	0.000	0.000
65	A	75	LEU	0	0.075	0.037	12.626	-0.732	-0.732	0.000	0.000	0.000	0.000
66	A	76	LYS	1	0.906	0.936	16.094	-14.393	-14.393	0.000	0.000	0.000	0.000
67	A	77	ARG	1	0.828	0.908	10.705	-20.617	-20.617	0.000	0.000	0.000	0.000
68	A	78	LEU	0	0.052	0.044	17.116	-0.384	-0.384	0.000	0.000	0.000	0.000
69	A	79	ASP	-1	-0.839	-0.901	19.021	12.603	12.603	0.000	0.000	0.000	0.000
70	A	80	ASN	0	-0.047	-0.041	20.279	-0.207	-0.207	0.000	0.000	0.000	0.000
71	A	81	TYR	0	0.039	0.021	20.463	-0.348	-0.348	0.000	0.000	0.000	0.000
72	A	82	CYS	0	-0.030	-0.021	22.314	-0.525	-0.525	0.000	0.000	0.000	0.000
73	A	83	LYS	1	0.905	0.952	24.963	-10.645	-10.645	0.000	0.000	0.000	0.000
74	A	84	GLN	0	0.079	0.054	24.710	0.048	0.048	0.000	0.000	0.000	0.000
75	A	85	PHE	0	-0.021	-0.025	23.156	-0.260	-0.260	0.000	0.000	0.000	0.000
76	A	86	ILE	0	-0.041	-0.011	26.410	-0.147	-0.147	0.000	0.000	0.000	0.000
77	A	87	ILE	0	-0.049	-0.037	28.526	-0.282	-0.282	0.000	0.000	0.000	0.000
78	A	88	GLU	-1	-0.926	-0.972	29.008	9.622	9.622	0.000	0.000	0.000	0.000
79	A	89	ASP	-1	-0.799	-0.884	30.950	8.698	8.698	0.000	0.000	0.000	0.000
80	A	90	GLN	0	-0.010	-0.041	32.618	-0.469	-0.469	0.000	0.000	0.000	0.000
81	A	91	GLN	0	-0.083	-0.044	34.314	-0.153	-0.153	0.000	0.000	0.000	0.000
82	A	92	VAL	0	0.058	0.041	35.457	-0.213	-0.213	0.000	0.000	0.000	0.000
83	A	93	ARG	1	0.787	0.858	34.648	-8.500	-8.500	0.000	0.000	0.000	0.000
84	A	94	LEU	0	-0.108	-0.047	38.090	-0.211	-0.211	0.000	0.000	0.000	0.000
85	A	95	ASP	-1	-0.923	-0.982	40.400	7.151	7.151	0.000	0.000	0.000	0.000
86	A	96	PRO	0	-0.039	-0.051	42.205	-0.177	-0.177	0.000	0.000	0.000	0.000
87	A	97	TYR	0	-0.084	-0.002	43.228	-0.180	-0.180	0.000	0.000	0.000	0.000
88	A	98	VAL	0	0.006	0.065	41.286	0.037	0.037	0.000	0.000	0.000	0.000
89	A	99	THR	0	-0.089	-0.098	43.357	-0.194	-0.194	0.000	0.000	0.000	0.000
90	A	100	ALA	0	0.000	-0.024	43.051	0.135	0.135	0.000	0.000	0.000	0.000
91	A	101	GLU	-1	-0.949	-0.972	42.496	6.842	6.842	0.000	0.000	0.000	0.000
92	A	102	ASP	-1	-0.798	-0.876	39.575	7.301	7.301	0.000	0.000	0.000	0.000
93	A	103	ILE	0	-0.017	-0.011	38.386	0.218	0.218	0.000	0.000	0.000	0.000
94	A	104	GLU	-1	-0.947	-0.963	38.025	7.422	7.422	0.000	0.000	0.000	0.000
95	A	105	ILE	0	-0.009	-0.008	35.977	0.173	0.173	0.000	0.000	0.000	0.000
96	A	106	MET	0	-0.018	-0.003	33.687	0.177	0.177	0.000	0.000	0.000	0.000
97	A	107	ASP	-1	-0.822	-0.884	33.141	8.572	8.572	0.000	0.000	0.000	0.000
98	A	108	MET	0	-0.035	-0.010	33.568	0.218	0.218	0.000	0.000	0.000	0.000
99	A	109	GLU	-1	-0.946	-0.973	30.815	9.145	9.145	0.000	0.000	0.000	0.000
100	A	110	ARG	1	0.871	0.930	27.882	-9.560	-9.560	0.000	0.000	0.000	0.000
101	A	111	GLU	-1	-0.939	-0.968	28.588	8.965	8.965	0.000	0.000	0.000	0.000
102	A	112	ARG	1	0.898	0.952	27.875	-9.786	-9.786	0.000	0.000	0.000	0.000
103	A	113	ARG	1	0.821	0.900	21.269	-11.806	-11.806	0.000	0.000	0.000	0.000
104	A	114	LEU	0	-0.070	-0.053	24.485	0.534	0.534	0.000	0.000	0.000	0.000
105	A	115	ASP	-1	-0.876	-0.936	25.579	10.022	10.022	0.000	0.000	0.000	0.000
106	A	116	GLU	-1	-0.920	-0.954	23.854	11.062	11.062	0.000	0.000	0.000	0.000
107	A	117	PHE	0	-0.019	-0.033	17.945	0.568	0.568	0.000	0.000	0.000	0.000
108	A	118	GLU	-1	-0.882	-0.915	21.617	12.570	12.570	0.000	0.000	0.000	0.000
109	A	119	GLU	-1	-0.786	-0.859	23.598	11.067	11.067	0.000	0.000	0.000	0.000
110	A	120	PHE	0	-0.006	-0.005	18.207	0.286	0.286	0.000	0.000	0.000	0.000
111	A	121	HIS	0	-0.040	-0.012	18.759	1.130	1.130	0.000	0.000	0.000	0.000
112	A	122	VAL	0	0.035	0.015	20.148	-0.205	-0.205	0.000	0.000	0.000	0.000
113	A	123	PRO	0	-0.056	-0.025	20.785	0.025	0.025	0.000	0.000	0.000	0.000
114	A	124	GLU	-1	-0.819	-0.891	22.328	11.347	11.347	0.000	0.000	0.000	0.000
115	A	125	ARG	1	0.797	0.869	22.863	-12.604	-12.604	0.000	0.000	0.000	0.000
116	A	126	ILE	0	-0.006	0.011	20.852	0.563	0.563	0.000	0.000	0.000	0.000
117	A	127	ILE	0	-0.085	-0.056	18.527	-0.706	-0.706	0.000	0.000	0.000	0.000
118	A	128	ASP	-1	-0.780	-0.886	18.997	15.439	15.439	0.000	0.000	0.000	0.000
119	A	129	SER	0	-0.101	-0.045	19.366	0.174	0.174	0.000	0.000	0.000	0.000
120	A	130	GLN	0	-0.006	-0.011	16.207	-0.240	-0.240	0.000	0.000	0.000	0.000
121	A	131	ARG	1	0.908	0.953	17.709	-14.478	-14.478	0.000	0.000	0.000	0.000
122	A	132	ALA	0	0.029	0.017	13.419	0.242	0.242	0.000	0.000	0.000	0.000
123	A	133	SER	0	0.005	-0.014	15.031	-1.661	-1.661	0.000	0.000	0.000	0.000
124	A	134	LEU	0	-0.035	-0.015	13.598	1.708	1.708	0.000	0.000	0.000	0.000
125	A	135	GLU	-1	-0.900	-0.956	12.230	23.940	23.940	0.000	0.000	0.000	0.000
126	A	136	ASP	-1	-0.921	-0.957	15.529	16.501	16.501	0.000	0.000	0.000	0.000
127	A	137	GLY	0	-0.020	-0.002	18.469	-1.071	-1.071	0.000	0.000	0.000	0.000
128	A	138	THR	0	-0.035	-0.005	18.835	-0.937	-0.937	0.000	0.000	0.000	0.000
129	A	139	SER	0	-0.019	-0.024	18.168	0.715	0.715	0.000	0.000	0.000	0.000
130	A	140	GLN	0	0.000	0.000	16.360	-0.819	-0.819	0.000	0.000	0.000	0.000
131	A	141	LEU	0	-0.038	-0.014	16.926	0.729	0.729	0.000	0.000	0.000	0.000
132	A	142	GLN	0	0.025	0.035	12.989	-0.099	-0.099	0.000	0.000	0.000	0.000
133	A	143	TYR	0	0.019	-0.007	16.566	-0.927	-0.927	0.000	0.000	0.000	0.000
134	A	144	LEU	0	0.031	0.036	14.548	0.916	0.916	0.000	0.000	0.000	0.000
135	A	145	VAL	0	0.013	0.012	16.444	-1.446	-1.446	0.000	0.000	0.000	0.000
136	A	146	LYS	1	0.813	0.917	16.981	-12.389	-12.389	0.000	0.000	0.000	0.000
137	A	147	TRP	0	0.034	0.004	14.950	-1.282	-1.282	0.000	0.000	0.000	0.000
138	A	148	ARG	1	0.815	0.879	20.015	-11.332	-11.332	0.000	0.000	0.000	0.000
139	A	149	ARG	1	0.852	0.907	21.709	-10.418	-10.418	0.000	0.000	0.000	0.000
140	A	150	LEU	0	0.057	0.035	15.558	-0.063	-0.063	0.000	0.000	0.000	0.000
141	A	151	ASN	0	-0.094	-0.034	18.670	-0.479	-0.479	0.000	0.000	0.000	0.000
142	A	152	TYR	0	0.043	-0.003	18.132	-0.378	-0.378	0.000	0.000	0.000	0.000
143	A	153	ASP	-1	-0.904	-0.942	13.694	17.081	17.081	0.000	0.000	0.000	0.000
144	A	154	GLU	-1	-0.906	-0.947	12.674	20.615	20.615	0.000	0.000	0.000	0.000
145	A	155	ALA	0	-0.067	-0.028	13.888	0.016	0.016	0.000	0.000	0.000	0.000
146	A	156	THR	0	0.015	-0.013	10.915	0.944	0.944	0.000	0.000	0.000	0.000
147	A	157	TRP	0	-0.068	-0.033	11.213	-1.850	-1.850	0.000	0.000	0.000	0.000
148	A	158	GLU	-1	-0.731	-0.802	12.122	23.187	23.187	0.000	0.000	0.000	0.000
149	A	159	ASN	0	0.054	0.020	14.570	-1.663	-1.663	0.000	0.000	0.000	0.000
150	A	160	ALA	0	0.048	0.016	16.180	-0.821	-0.821	0.000	0.000	0.000	0.000
151	A	161	THR	0	-0.031	-0.028	19.622	-1.070	-1.070	0.000	0.000	0.000	0.000
152	A	162	ASP	-1	-0.816	-0.894	17.226	16.257	16.257	0.000	0.000	0.000	0.000
153	A	163	ILE	0	0.014	0.010	17.990	-0.691	-0.691	0.000	0.000	0.000	0.000
154	A	164	VAL	0	-0.080	-0.062	21.272	-0.606	-0.606	0.000	0.000	0.000	0.000
155	A	165	LYS	1	0.818	0.904	20.958	-14.944	-14.944	0.000	0.000	0.000	0.000
156	A	166	LEU	0	-0.017	0.018	20.587	-0.407	-0.407	0.000	0.000	0.000	0.000
157	A	167	ALA	0	0.006	0.000	23.982	-0.381	-0.381	0.000	0.000	0.000	0.000
158	A	168	PRO	0	0.049	0.029	25.890	0.051	0.051	0.000	0.000	0.000	0.000
159	A	169	GLU	-1	-0.773	-0.872	28.263	9.291	9.291	0.000	0.000	0.000	0.000
160	A	170	GLN	0	-0.009	-0.014	25.704	-0.386	-0.386	0.000	0.000	0.000	0.000
161	A	171	VAL	0	0.023	0.011	24.131	0.251	0.251	0.000	0.000	0.000	0.000
162	A	172	LYS	1	0.764	0.875	26.854	-9.519	-9.519	0.000	0.000	0.000	0.000
163	A	173	HIS	0	-0.035	-0.029	29.284	-0.441	-0.441	0.000	0.000	0.000	0.000
164	A	174	PHE	0	-0.012	-0.018	23.324	-0.148	-0.148	0.000	0.000	0.000	0.000
165	A	175	GLN	0	-0.012	0.001	26.044	-0.326	-0.326	0.000	0.000	0.000	0.000
166	A	176	LYS	1	0.839	0.944	29.386	-9.599	-9.599	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ASP)