FMO DATABASE

FMODB ID: 859LY

Calculation Name: 2HQ4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HQ4

Chain ID: A

ChEMBL ID:

UniProt ID: O59278

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	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	160
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1796602.791153
FMO2-HF: Nuclear repulsion	1729867.496488
FMO2-HF: Total energy	-66735.294666
FMO2-MP2: Total energy	-66933.052388

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:-8:ASP)

Summations of interaction energy for fragment #1(A:-8: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.
2.9680000000001	4.8970000000001	18.32	-10.966	-9.283	0.056

Interaction energy analysis for fragmet #1(A:-8:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.896 / q_NPA : -0.945

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	-6	TYR	0	-0.003	-0.003	3.859	-2.744	-1.203	-0.016	-0.756	-0.769	0.004
4	A	-5	PHE	0	0.035	0.023	5.083	-1.773	-1.773	0.000	0.000	0.000	0.000
5	A	-4	GLN	0	-0.021	-0.002	8.991	-0.638	-0.638	0.000	0.000	0.000	0.000
6	A	-3	GLY	0	0.062	0.029	11.838	-0.821	-0.821	0.000	0.000	0.000	0.000
7	A	-2	GLY	0	-0.022	-0.009	12.994	-0.538	-0.538	0.000	0.000	0.000	0.000
8	A	-1	SER	0	-0.063	-0.042	14.458	-0.697	-0.697	0.000	0.000	0.000	0.000
9	A	0	GLY	0	0.045	0.005	14.834	0.265	0.265	0.000	0.000	0.000	0.000
10	A	1	MET	0	-0.031	-0.004	15.892	-0.838	-0.838	0.000	0.000	0.000	0.000
11	A	2	GLN	0	-0.028	-0.010	13.950	1.097	1.097	0.000	0.000	0.000	0.000
12	A	3	CYS	0	-0.013	-0.006	16.364	-1.193	-1.193	0.000	0.000	0.000	0.000
13	A	4	GLU	-1	-0.762	-0.859	16.828	16.165	16.165	0.000	0.000	0.000	0.000
14	A	5	GLU	-1	-0.859	-0.908	16.326	20.583	20.583	0.000	0.000	0.000	0.000
15	A	6	LYS	1	0.816	0.890	11.737	-21.739	-21.739	0.000	0.000	0.000	0.000
16	A	7	LEU	0	-0.038	0.008	11.638	2.597	2.597	0.000	0.000	0.000	0.000
17	A	8	GLU	-1	-0.835	-0.920	9.752	25.922	25.922	0.000	0.000	0.000	0.000
18	A	9	VAL	0	-0.015	-0.016	11.970	1.716	1.716	0.000	0.000	0.000	0.000
19	A	10	PHE	0	0.038	0.013	10.271	-0.760	-0.760	0.000	0.000	0.000	0.000
20	A	11	GLU	-1	-0.886	-0.940	14.494	14.993	14.993	0.000	0.000	0.000	0.000
21	A	12	ASN	0	-0.082	-0.054	12.695	-0.179	-0.179	0.000	0.000	0.000	0.000
22	A	13	GLY	0	-0.008	-0.030	11.035	0.946	0.946	0.000	0.000	0.000	0.000
23	A	14	PHE	0	-0.016	0.002	10.237	-1.553	-1.553	0.000	0.000	0.000	0.000
24	A	15	LYS	1	0.855	0.921	5.601	-32.798	-32.798	0.000	0.000	0.000	0.000
25	A	16	ASP	-1	-0.744	-0.853	8.073	23.365	23.365	0.000	0.000	0.000	0.000
26	A	17	GLU	-1	-0.855	-0.925	7.326	37.958	37.958	0.000	0.000	0.000	0.000
27	A	18	LYS	1	0.747	0.868	9.052	-18.676	-18.676	0.000	0.000	0.000	0.000
28	A	19	PHE	0	-0.014	-0.011	10.787	-0.328	-0.328	0.000	0.000	0.000	0.000
29	A	20	ASN	0	-0.041	-0.011	3.807	4.103	4.717	0.003	-0.223	-0.393	0.001
30	A	21	VAL	0	-0.010	-0.009	6.637	1.281	1.281	0.000	0.000	0.000	0.000
31	A	22	GLU	-1	-0.780	-0.882	2.622	53.487	56.497	1.316	-2.340	-1.985	-0.024
32	A	23	VAL	0	-0.029	-0.032	5.842	0.364	0.364	0.000	0.000	0.000	0.000
33	A	24	LYS	1	0.892	0.951	7.393	-29.546	-29.546	0.000	0.000	0.000	0.000
34	A	25	PHE	0	-0.006	0.006	10.305	0.144	0.144	0.000	0.000	0.000	0.000
35	A	26	TYR	0	0.061	0.026	11.175	0.263	0.263	0.000	0.000	0.000	0.000
36	A	27	GLY	0	0.015	0.003	16.228	-0.101	-0.101	0.000	0.000	0.000	0.000
37	A	28	ASN	0	-0.047	-0.038	19.951	-0.247	-0.247	0.000	0.000	0.000	0.000
38	A	29	ASP	-1	-0.799	-0.889	19.933	14.738	14.738	0.000	0.000	0.000	0.000
39	A	30	ALA	0	0.015	0.003	16.722	-0.359	-0.359	0.000	0.000	0.000	0.000
40	A	31	ARG	1	0.860	0.931	17.575	-13.314	-13.314	0.000	0.000	0.000	0.000
41	A	32	LYS	1	0.899	0.966	18.692	-11.267	-11.267	0.000	0.000	0.000	0.000
42	A	33	VAL	0	-0.021	-0.004	17.089	0.028	0.028	0.000	0.000	0.000	0.000
43	A	34	LEU	0	0.001	-0.009	12.846	0.486	0.486	0.000	0.000	0.000	0.000
44	A	35	LEU	0	0.021	0.024	15.964	0.581	0.581	0.000	0.000	0.000	0.000
45	A	36	ALA	0	0.013	0.015	18.777	-0.076	-0.076	0.000	0.000	0.000	0.000
46	A	37	MET	0	-0.079	-0.030	11.846	0.055	0.055	0.000	0.000	0.000	0.000
47	A	38	ILE	0	0.012	0.012	14.667	0.543	0.543	0.000	0.000	0.000	0.000
48	A	39	TYR	0	0.017	-0.004	16.521	-0.205	-0.205	0.000	0.000	0.000	0.000
49	A	40	GLU	-1	-0.806	-0.870	17.953	17.081	17.081	0.000	0.000	0.000	0.000
50	A	41	LEU	0	-0.098	-0.051	12.564	0.142	0.142	0.000	0.000	0.000	0.000
51	A	42	TYR	0	0.006	-0.029	14.098	-0.412	-0.412	0.000	0.000	0.000	0.000
52	A	43	LEU	0	-0.007	0.013	19.366	-0.746	-0.746	0.000	0.000	0.000	0.000
53	A	44	PRO	0	-0.090	-0.056	19.544	-0.676	-0.676	0.000	0.000	0.000	0.000
54	A	45	GLU	-1	-0.853	-0.909	18.779	16.724	16.724	0.000	0.000	0.000	0.000
55	A	46	TYR	0	-0.046	-0.047	21.090	-0.706	-0.706	0.000	0.000	0.000	0.000
56	A	47	GLY	0	-0.007	0.020	25.166	-0.607	-0.607	0.000	0.000	0.000	0.000
57	A	48	ARG	1	0.857	0.884	25.794	-11.235	-11.235	0.000	0.000	0.000	0.000
58	A	49	GLU	-1	-0.967	-0.973	27.798	10.203	10.203	0.000	0.000	0.000	0.000
59	A	50	TYR	0	0.089	0.051	27.548	0.096	0.096	0.000	0.000	0.000	0.000
60	A	51	VAL	0	-0.015	-0.003	21.674	0.255	0.255	0.000	0.000	0.000	0.000
61	A	52	TYR	0	0.048	0.027	21.734	0.133	0.133	0.000	0.000	0.000	0.000
62	A	53	PRO	0	0.020	0.017	18.296	0.016	0.016	0.000	0.000	0.000	0.000
63	A	54	PHE	0	-0.026	-0.029	19.571	0.480	0.480	0.000	0.000	0.000	0.000
64	A	55	GLU	-1	-0.824	-0.913	20.909	11.633	11.633	0.000	0.000	0.000	0.000
65	A	57	ALA	0	0.016	0.005	18.219	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	58	LYS	1	0.749	0.878	19.955	-11.860	-11.860	0.000	0.000	0.000	0.000
67	A	59	GLU	-1	-0.956	-0.971	23.223	11.178	11.178	0.000	0.000	0.000	0.000
68	A	60	PHE	0	-0.027	-0.010	17.237	-0.214	-0.214	0.000	0.000	0.000	0.000
69	A	61	TRP	0	-0.049	-0.049	15.003	-0.107	-0.107	0.000	0.000	0.000	0.000
70	A	62	ASN	0	-0.032	-0.012	21.805	-0.462	-0.462	0.000	0.000	0.000	0.000
71	A	63	ILE	0	-0.078	-0.039	21.469	-0.188	-0.188	0.000	0.000	0.000	0.000
72	A	64	TYR	0	-0.053	-0.043	25.509	0.020	0.020	0.000	0.000	0.000	0.000
73	A	65	LEU	0	-0.039	-0.042	22.793	0.115	0.115	0.000	0.000	0.000	0.000
74	A	66	GLU	-1	-0.783	-0.845	26.855	10.539	10.539	0.000	0.000	0.000	0.000
75	A	67	GLY	0	0.051	0.014	26.390	0.299	0.299	0.000	0.000	0.000	0.000
76	A	68	GLU	-1	-0.903	-0.966	27.465	10.389	10.389	0.000	0.000	0.000	0.000
77	A	69	GLU	-1	-0.819	-0.909	27.272	11.019	11.019	0.000	0.000	0.000	0.000
78	A	70	ILE	0	-0.053	-0.014	22.498	0.233	0.233	0.000	0.000	0.000	0.000
79	A	71	GLN	0	-0.033	-0.014	25.517	0.071	0.071	0.000	0.000	0.000	0.000
80	A	72	ASP	-1	-0.845	-0.920	23.967	13.615	13.615	0.000	0.000	0.000	0.000
81	A	73	GLU	-1	-0.846	-0.919	24.946	11.535	11.535	0.000	0.000	0.000	0.000
82	A	74	GLU	-1	-0.864	-0.941	25.411	12.964	12.964	0.000	0.000	0.000	0.000
83	A	75	PHE	0	-0.075	-0.019	26.772	-0.518	-0.518	0.000	0.000	0.000	0.000
84	A	76	GLN	0	-0.053	-0.030	24.551	-0.440	-0.440	0.000	0.000	0.000	0.000
85	A	77	LEU	0	-0.002	0.004	24.921	0.226	0.226	0.000	0.000	0.000	0.000
86	A	78	LYS	1	0.970	0.980	27.750	-9.622	-9.622	0.000	0.000	0.000	0.000
87	A	79	PRO	0	0.010	0.022	24.653	0.044	0.044	0.000	0.000	0.000	0.000
88	A	80	ILE	0	-0.041	-0.032	26.138	-0.633	-0.633	0.000	0.000	0.000	0.000
89	A	81	LYS	1	0.866	0.923	26.845	-10.249	-10.249	0.000	0.000	0.000	0.000
90	A	82	PHE	0	0.078	0.039	28.843	0.094	0.094	0.000	0.000	0.000	0.000
91	A	83	THR	0	-0.023	-0.012	25.874	-0.323	-0.323	0.000	0.000	0.000	0.000
92	A	84	SER	0	0.024	0.022	29.133	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	85	GLU	-1	-0.813	-0.924	28.379	9.968	9.968	0.000	0.000	0.000	0.000
94	A	86	GLN	0	0.005	-0.002	28.344	0.453	0.453	0.000	0.000	0.000	0.000
95	A	87	VAL	0	-0.028	-0.010	26.481	0.077	0.077	0.000	0.000	0.000	0.000
96	A	88	ILE	0	0.049	0.033	22.906	0.228	0.228	0.000	0.000	0.000	0.000
97	A	89	LYS	1	0.873	0.932	24.263	-9.991	-9.991	0.000	0.000	0.000	0.000
98	A	90	LYS	1	0.865	0.922	26.141	-9.913	-9.913	0.000	0.000	0.000	0.000
99	A	91	LEU	0	0.044	0.029	22.267	0.106	0.106	0.000	0.000	0.000	0.000
100	A	92	GLN	0	0.039	0.006	18.599	0.457	0.457	0.000	0.000	0.000	0.000
101	A	93	GLU	-1	-0.823	-0.923	22.406	10.611	10.611	0.000	0.000	0.000	0.000
102	A	94	GLU	-1	-0.831	-0.884	22.785	11.234	11.234	0.000	0.000	0.000	0.000
103	A	95	ILE	0	0.012	0.016	17.049	0.087	0.087	0.000	0.000	0.000	0.000
104	A	96	LYS	1	0.877	0.940	20.018	-11.612	-11.612	0.000	0.000	0.000	0.000
105	A	97	LYS	1	0.808	0.888	22.349	-11.400	-11.400	0.000	0.000	0.000	0.000
106	A	98	ILE	0	-0.006	0.002	17.824	-0.168	-0.168	0.000	0.000	0.000	0.000
107	A	99	LYS	1	0.804	0.904	19.087	-13.408	-13.408	0.000	0.000	0.000	0.000
108	A	100	PRO	0	0.034	0.030	13.694	0.197	0.197	0.000	0.000	0.000	0.000
109	A	101	PRO	0	-0.031	-0.012	10.923	-0.673	-0.673	0.000	0.000	0.000	0.000
110	A	102	LEU	0	0.001	-0.002	8.104	0.626	0.626	0.000	0.000	0.000	0.000
111	A	103	GLU	-1	-0.870	-0.931	12.328	15.791	15.791	0.000	0.000	0.000	0.000
112	A	104	ILE	0	0.005	0.012	11.708	1.565	1.565	0.000	0.000	0.000	0.000
113	A	105	LYS	1	0.883	0.961	14.600	-16.848	-16.848	0.000	0.000	0.000	0.000
114	A	106	ILE	0	0.001	-0.012	16.999	0.230	0.230	0.000	0.000	0.000	0.000
115	A	107	GLU	-1	-0.874	-0.949	19.270	14.357	14.357	0.000	0.000	0.000	0.000
116	A	108	GLU	-1	-0.931	-0.960	15.027	17.983	17.983	0.000	0.000	0.000	0.000
117	A	109	ALA	0	-0.046	-0.012	16.969	0.814	0.814	0.000	0.000	0.000	0.000
118	A	110	LYS	1	0.913	0.964	17.961	-15.082	-15.082	0.000	0.000	0.000	0.000
119	A	111	ILE	0	0.007	0.006	20.143	0.067	0.067	0.000	0.000	0.000	0.000
120	A	112	TYR	0	0.043	0.004	20.505	-0.353	-0.353	0.000	0.000	0.000	0.000
121	A	113	LYS	1	0.880	0.944	24.886	-9.987	-9.987	0.000	0.000	0.000	0.000
122	A	114	THR	0	0.006	-0.002	25.372	-0.093	-0.093	0.000	0.000	0.000	0.000
123	A	115	LYS	1	0.949	0.951	28.722	-9.482	-9.482	0.000	0.000	0.000	0.000
124	A	116	GLU	-1	-0.754	-0.830	26.979	11.078	11.078	0.000	0.000	0.000	0.000
125	A	117	GLY	0	0.025	0.015	28.167	-0.070	-0.070	0.000	0.000	0.000	0.000
126	A	118	TYR	0	-0.045	-0.032	25.187	-0.165	-0.165	0.000	0.000	0.000	0.000
127	A	119	LEU	0	0.035	0.034	19.777	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	120	ALA	0	-0.037	-0.017	19.406	-0.373	-0.373	0.000	0.000	0.000	0.000
129	A	121	VAL	0	0.037	0.015	15.562	0.626	0.626	0.000	0.000	0.000	0.000
130	A	122	GLY	0	0.062	0.031	13.780	-1.001	-1.001	0.000	0.000	0.000	0.000
131	A	123	ASN	0	-0.035	-0.027	9.155	-0.829	-0.829	0.000	0.000	0.000	0.000
132	A	124	TYR	0	0.014	-0.012	6.886	2.270	2.270	0.000	0.000	0.000	0.000
133	A	125	PHE	0	0.020	0.020	8.645	0.164	0.164	0.000	0.000	0.000	0.000
134	A	126	ILE	0	-0.008	0.001	11.641	-1.151	-1.151	0.000	0.000	0.000	0.000
135	A	127	LEU	0	-0.017	0.010	15.164	0.066	0.066	0.000	0.000	0.000	0.000
136	A	128	ASP	-1	-0.748	-0.886	18.171	14.042	14.042	0.000	0.000	0.000	0.000
137	A	129	PRO	0	-0.037	-0.019	20.842	-0.174	-0.174	0.000	0.000	0.000	0.000
138	A	130	ARG	1	0.747	0.852	23.028	-12.372	-12.372	0.000	0.000	0.000	0.000
139	A	131	GLY	0	0.009	0.022	22.895	-0.159	-0.159	0.000	0.000	0.000	0.000
140	A	132	ARG	1	0.723	0.852	18.233	-14.102	-14.102	0.000	0.000	0.000	0.000
141	A	133	LEU	0	0.011	-0.005	14.332	-0.150	-0.150	0.000	0.000	0.000	0.000
142	A	134	PHE	0	0.014	0.002	12.271	0.449	0.449	0.000	0.000	0.000	0.000
143	A	135	ILE	0	-0.020	-0.022	8.228	-0.474	-0.474	0.000	0.000	0.000	0.000
144	A	136	PHE	0	-0.003	-0.014	6.262	-1.021	-1.021	0.000	0.000	0.000	0.000
145	A	137	ASN	0	0.013	-0.001	1.729	-37.494	-41.180	17.016	-7.574	-5.757	0.075
146	A	138	LYS	1	0.862	0.941	3.906	-39.596	-39.146	0.001	-0.073	-0.379	0.000
147	A	139	PRO	0	0.030	0.000	6.562	-3.744	-3.744	0.000	0.000	0.000	0.000
148	A	140	SER	0	-0.020	-0.010	10.199	-0.878	-0.878	0.000	0.000	0.000	0.000
149	A	141	ILE	0	0.009	0.015	7.908	-2.112	-2.112	0.000	0.000	0.000	0.000
150	A	142	ALA	0	0.039	0.023	11.174	-2.079	-2.079	0.000	0.000	0.000	0.000
151	A	143	ASN	0	-0.043	-0.037	13.775	-0.522	-0.522	0.000	0.000	0.000	0.000
152	A	144	LYS	1	0.900	0.943	12.892	-21.884	-21.884	0.000	0.000	0.000	0.000
153	A	145	ILE	0	0.026	0.026	11.634	-0.903	-0.903	0.000	0.000	0.000	0.000
154	A	146	LEU	0	-0.043	-0.041	15.934	-1.266	-1.266	0.000	0.000	0.000	0.000
155	A	147	LYS	1	0.789	0.893	19.013	-16.083	-16.083	0.000	0.000	0.000	0.000
156	A	148	TYR	0	0.017	-0.021	18.300	-0.970	-0.970	0.000	0.000	0.000	0.000
157	A	149	ILE	0	-0.043	-0.015	18.391	-0.395	-0.395	0.000	0.000	0.000	0.000
158	A	150	TRP	0	-0.001	-0.005	21.025	-0.457	-0.457	0.000	0.000	0.000	0.000
159	A	151	LYS	1	0.841	0.935	24.298	-12.493	-12.493	0.000	0.000	0.000	0.000
160	A	152	TRP	0	0.000	0.006	21.663	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-8:ASP)