FMO DATABASE

FMODB ID: G6511

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:

Apendix: None

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	160
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1793897.225731
FMO2-HF: Nuclear repulsion	1727162.432427
FMO2-HF: Total energy	-66734.793304
FMO2-MP2: Total energy	-66932.634316

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.
11.14	16.255	14.132	-10.349	-8.898	0.053

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 : -0.908 / q_NPA : -0.948

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	-0.006	-0.008	3.814	-2.440	-0.533	-0.019	-0.983	-0.905	0.006
4	A	-5	PHE	0	0.047	0.029	5.053	-1.918	-1.918	0.000	0.000	0.000	0.000
5	A	-4	GLN	0	-0.030	-0.008	8.502	-0.542	-0.542	0.000	0.000	0.000	0.000
6	A	-3	GLY	0	0.077	0.034	11.863	-0.621	-0.621	0.000	0.000	0.000	0.000
7	A	-2	GLY	0	-0.039	-0.027	13.068	-0.483	-0.483	0.000	0.000	0.000	0.000
8	A	-1	SER	0	-0.042	-0.022	14.017	-0.531	-0.531	0.000	0.000	0.000	0.000
9	A	0	GLY	0	0.034	0.010	14.162	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	1	MET	0	-0.015	0.002	15.164	-0.920	-0.920	0.000	0.000	0.000	0.000
11	A	2	GLN	0	-0.051	-0.026	13.935	0.947	0.947	0.000	0.000	0.000	0.000
12	A	3	CYS	0	-0.032	-0.025	16.168	-1.223	-1.223	0.000	0.000	0.000	0.000
13	A	4	GLU	-1	-0.797	-0.872	16.683	15.933	15.933	0.000	0.000	0.000	0.000
14	A	5	GLU	-1	-0.848	-0.902	16.367	20.221	20.221	0.000	0.000	0.000	0.000
15	A	6	LYS	1	0.805	0.880	11.392	-21.642	-21.642	0.000	0.000	0.000	0.000
16	A	7	LEU	0	-0.027	0.013	11.412	2.774	2.774	0.000	0.000	0.000	0.000
17	A	8	GLU	-1	-0.849	-0.924	9.494	25.700	25.700	0.000	0.000	0.000	0.000
18	A	9	VAL	0	-0.009	-0.008	11.784	1.796	1.796	0.000	0.000	0.000	0.000
19	A	10	PHE	0	0.029	0.018	9.681	-0.624	-0.624	0.000	0.000	0.000	0.000
20	A	11	GLU	-1	-0.866	-0.939	14.176	14.550	14.550	0.000	0.000	0.000	0.000
21	A	12	ASN	0	-0.096	-0.065	13.029	-0.246	-0.246	0.000	0.000	0.000	0.000
22	A	13	GLY	0	0.015	-0.017	11.138	1.067	1.067	0.000	0.000	0.000	0.000
23	A	14	PHE	0	-0.034	-0.006	10.318	-1.631	-1.631	0.000	0.000	0.000	0.000
24	A	15	LYS	1	0.856	0.920	5.186	-34.361	-34.361	0.000	0.000	0.000	0.000
25	A	16	ASP	-1	-0.736	-0.852	8.328	23.623	23.623	0.000	0.000	0.000	0.000
26	A	17	GLU	-1	-0.847	-0.934	6.841	39.730	39.730	0.000	0.000	0.000	0.000
27	A	18	LYS	1	0.775	0.880	8.664	-18.707	-18.707	0.000	0.000	0.000	0.000
28	A	19	PHE	0	-0.033	-0.029	10.656	0.217	0.217	0.000	0.000	0.000	0.000
29	A	20	ASN	0	-0.010	0.004	4.203	7.415	7.735	0.001	-0.042	-0.279	0.000
30	A	21	VAL	0	-0.012	-0.005	6.383	2.147	2.147	0.000	0.000	0.000	0.000
31	A	22	GLU	-1	-0.782	-0.881	2.716	57.681	61.189	1.155	-2.436	-2.226	-0.024
32	A	23	VAL	0	-0.022	-0.028	6.207	0.416	0.416	0.000	0.000	0.000	0.000
33	A	24	LYS	1	0.867	0.936	7.444	-29.532	-29.532	0.000	0.000	0.000	0.000
34	A	25	PHE	0	-0.002	0.006	10.360	0.060	0.060	0.000	0.000	0.000	0.000
35	A	26	TYR	0	0.041	0.011	11.161	0.382	0.382	0.000	0.000	0.000	0.000
36	A	27	GLY	0	0.025	0.012	16.223	-0.172	-0.172	0.000	0.000	0.000	0.000
37	A	28	ASN	0	-0.067	-0.053	19.906	-0.333	-0.333	0.000	0.000	0.000	0.000
38	A	29	ASP	-1	-0.799	-0.885	19.866	14.538	14.538	0.000	0.000	0.000	0.000
39	A	30	ALA	0	0.009	-0.004	16.817	-0.344	-0.344	0.000	0.000	0.000	0.000
40	A	31	ARG	1	0.873	0.925	18.013	-13.068	-13.068	0.000	0.000	0.000	0.000
41	A	32	LYS	1	0.935	0.977	19.017	-11.240	-11.240	0.000	0.000	0.000	0.000
42	A	33	VAL	0	-0.021	0.002	16.799	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	34	LEU	0	-0.004	0.001	13.230	0.572	0.572	0.000	0.000	0.000	0.000
44	A	35	LEU	0	0.014	0.014	16.156	0.499	0.499	0.000	0.000	0.000	0.000
45	A	36	ALA	0	0.010	0.009	19.086	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	37	MET	0	-0.059	-0.026	11.909	0.025	0.025	0.000	0.000	0.000	0.000
47	A	38	ILE	0	0.014	0.018	15.091	0.479	0.479	0.000	0.000	0.000	0.000
48	A	39	TYR	0	0.034	0.010	16.951	-0.149	-0.149	0.000	0.000	0.000	0.000
49	A	40	GLU	-1	-0.833	-0.886	17.738	17.222	17.222	0.000	0.000	0.000	0.000
50	A	41	LEU	0	-0.098	-0.057	12.656	0.108	0.108	0.000	0.000	0.000	0.000
51	A	42	TYR	0	-0.002	-0.029	14.189	-0.390	-0.390	0.000	0.000	0.000	0.000
52	A	43	LEU	0	-0.019	0.010	19.378	-0.772	-0.772	0.000	0.000	0.000	0.000
53	A	44	PRO	0	-0.074	-0.045	19.889	-0.697	-0.697	0.000	0.000	0.000	0.000
54	A	45	GLU	-1	-0.838	-0.892	18.805	16.743	16.743	0.000	0.000	0.000	0.000
55	A	46	TYR	0	-0.040	-0.044	21.251	-0.742	-0.742	0.000	0.000	0.000	0.000
56	A	47	GLY	0	-0.014	0.013	25.192	-0.610	-0.610	0.000	0.000	0.000	0.000
57	A	48	ARG	1	0.864	0.890	26.496	-11.417	-11.417	0.000	0.000	0.000	0.000
58	A	49	GLU	-1	-1.008	-1.006	28.129	10.082	10.082	0.000	0.000	0.000	0.000
59	A	50	TYR	0	0.128	0.101	27.147	0.105	0.105	0.000	0.000	0.000	0.000
60	A	51	VAL	0	-0.030	-0.016	21.925	0.201	0.201	0.000	0.000	0.000	0.000
61	A	52	TYR	0	0.055	0.022	21.369	-0.054	-0.054	0.000	0.000	0.000	0.000
62	A	53	PRO	0	0.009	0.021	18.477	-0.069	-0.069	0.000	0.000	0.000	0.000
63	A	54	PHE	0	-0.023	-0.029	19.959	0.423	0.423	0.000	0.000	0.000	0.000
64	A	55	GLU	-1	-0.807	-0.905	21.505	11.678	11.678	0.000	0.000	0.000	0.000
65	A	57	ALA	0	0.015	0.006	18.544	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	58	LYS	1	0.759	0.872	20.171	-11.976	-11.976	0.000	0.000	0.000	0.000
67	A	59	GLU	-1	-0.949	-0.964	23.415	11.166	11.166	0.000	0.000	0.000	0.000
68	A	60	PHE	0	-0.042	-0.019	17.198	-0.263	-0.263	0.000	0.000	0.000	0.000
69	A	61	TRP	0	-0.061	-0.051	15.423	-0.104	-0.104	0.000	0.000	0.000	0.000
70	A	62	ASN	0	-0.032	-0.010	22.313	-0.478	-0.478	0.000	0.000	0.000	0.000
71	A	63	ILE	0	-0.079	-0.036	21.924	-0.247	-0.247	0.000	0.000	0.000	0.000
72	A	64	TYR	0	-0.062	-0.056	25.914	0.015	0.015	0.000	0.000	0.000	0.000
73	A	65	LEU	0	-0.057	-0.053	23.219	0.159	0.159	0.000	0.000	0.000	0.000
74	A	66	GLU	-1	-0.768	-0.834	27.140	10.436	10.436	0.000	0.000	0.000	0.000
75	A	67	GLY	0	0.059	0.024	26.364	0.251	0.251	0.000	0.000	0.000	0.000
76	A	68	GLU	-1	-0.896	-0.953	27.400	10.489	10.489	0.000	0.000	0.000	0.000
77	A	69	GLU	-1	-0.894	-0.949	27.731	10.820	10.820	0.000	0.000	0.000	0.000
78	A	70	ILE	0	-0.074	-0.029	22.592	0.210	0.210	0.000	0.000	0.000	0.000
79	A	71	GLN	0	-0.054	-0.038	25.772	0.130	0.130	0.000	0.000	0.000	0.000
80	A	72	ASP	-1	-0.847	-0.925	23.771	13.773	13.773	0.000	0.000	0.000	0.000
81	A	73	GLU	-1	-0.862	-0.914	24.750	11.308	11.308	0.000	0.000	0.000	0.000
82	A	74	GLU	-1	-0.871	-0.951	25.226	12.574	12.574	0.000	0.000	0.000	0.000
83	A	75	PHE	0	-0.071	-0.030	26.881	-0.483	-0.483	0.000	0.000	0.000	0.000
84	A	76	GLN	0	-0.034	-0.024	24.392	-0.475	-0.475	0.000	0.000	0.000	0.000
85	A	77	LEU	0	-0.017	-0.009	25.553	0.141	0.141	0.000	0.000	0.000	0.000
86	A	78	LYS	1	0.992	1.002	27.320	-9.406	-9.406	0.000	0.000	0.000	0.000
87	A	79	PRO	0	-0.002	0.017	25.434	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	80	ILE	0	-0.027	-0.015	26.634	-0.629	-0.629	0.000	0.000	0.000	0.000
89	A	81	LYS	1	0.852	0.924	27.409	-10.153	-10.153	0.000	0.000	0.000	0.000
90	A	82	PHE	0	0.088	0.039	29.100	0.132	0.132	0.000	0.000	0.000	0.000
91	A	83	THR	0	0.005	0.005	25.661	-0.303	-0.303	0.000	0.000	0.000	0.000
92	A	84	SER	0	0.010	0.010	28.959	0.044	0.044	0.000	0.000	0.000	0.000
93	A	85	GLU	-1	-0.818	-0.929	28.625	9.974	9.974	0.000	0.000	0.000	0.000
94	A	86	GLN	0	-0.013	-0.002	28.840	0.336	0.336	0.000	0.000	0.000	0.000
95	A	87	VAL	0	-0.007	-0.004	27.036	0.062	0.062	0.000	0.000	0.000	0.000
96	A	88	ILE	0	0.055	0.034	23.468	0.220	0.220	0.000	0.000	0.000	0.000
97	A	89	LYS	1	0.929	0.970	24.753	-9.934	-9.934	0.000	0.000	0.000	0.000
98	A	90	LYS	1	0.838	0.906	26.610	-9.746	-9.746	0.000	0.000	0.000	0.000
99	A	91	LEU	0	0.014	0.010	22.873	0.105	0.105	0.000	0.000	0.000	0.000
100	A	92	GLN	0	0.032	0.003	18.937	0.420	0.420	0.000	0.000	0.000	0.000
101	A	93	GLU	-1	-0.872	-0.951	22.622	10.595	10.595	0.000	0.000	0.000	0.000
102	A	94	GLU	-1	-0.839	-0.904	23.132	11.376	11.376	0.000	0.000	0.000	0.000
103	A	95	ILE	0	0.015	0.019	17.198	0.155	0.155	0.000	0.000	0.000	0.000
104	A	96	LYS	1	0.927	0.956	20.104	-11.722	-11.722	0.000	0.000	0.000	0.000
105	A	97	LYS	1	0.820	0.899	22.251	-11.292	-11.292	0.000	0.000	0.000	0.000
106	A	98	ILE	0	-0.009	0.006	17.701	-0.198	-0.198	0.000	0.000	0.000	0.000
107	A	99	LYS	1	0.827	0.921	19.168	-12.638	-12.638	0.000	0.000	0.000	0.000
108	A	100	PRO	0	0.029	0.030	13.887	0.249	0.249	0.000	0.000	0.000	0.000
109	A	101	PRO	0	-0.051	-0.020	10.959	-0.574	-0.574	0.000	0.000	0.000	0.000
110	A	102	LEU	0	0.000	-0.002	8.252	0.660	0.660	0.000	0.000	0.000	0.000
111	A	103	GLU	-1	-0.887	-0.945	12.414	15.913	15.913	0.000	0.000	0.000	0.000
112	A	104	ILE	0	0.007	0.025	12.389	1.416	1.416	0.000	0.000	0.000	0.000
113	A	105	LYS	1	0.904	0.967	14.952	-16.275	-16.275	0.000	0.000	0.000	0.000
114	A	106	ILE	0	0.009	-0.008	17.356	0.271	0.271	0.000	0.000	0.000	0.000
115	A	107	GLU	-1	-0.889	-0.949	19.429	14.281	14.281	0.000	0.000	0.000	0.000
116	A	108	GLU	-1	-0.937	-0.960	15.266	18.087	18.087	0.000	0.000	0.000	0.000
117	A	109	ALA	0	-0.066	-0.022	17.412	0.677	0.677	0.000	0.000	0.000	0.000
118	A	110	LYS	1	0.920	0.971	18.319	-14.763	-14.763	0.000	0.000	0.000	0.000
119	A	111	ILE	0	0.002	0.006	20.655	0.131	0.131	0.000	0.000	0.000	0.000
120	A	112	TYR	0	0.032	-0.005	20.687	-0.733	-0.733	0.000	0.000	0.000	0.000
121	A	113	LYS	1	0.907	0.959	25.251	-9.743	-9.743	0.000	0.000	0.000	0.000
122	A	114	THR	0	0.010	-0.002	25.227	-0.110	-0.110	0.000	0.000	0.000	0.000
123	A	115	LYS	1	0.922	0.938	28.532	-9.461	-9.461	0.000	0.000	0.000	0.000
124	A	116	GLU	-1	-0.749	-0.831	27.335	10.929	10.929	0.000	0.000	0.000	0.000
125	A	117	GLY	0	0.026	0.030	28.182	0.005	0.005	0.000	0.000	0.000	0.000
126	A	118	TYR	0	-0.056	-0.046	25.177	-0.143	-0.143	0.000	0.000	0.000	0.000
127	A	119	LEU	0	0.036	0.041	19.470	0.067	0.067	0.000	0.000	0.000	0.000
128	A	120	ALA	0	-0.014	-0.010	19.282	-0.345	-0.345	0.000	0.000	0.000	0.000
129	A	121	VAL	0	0.022	-0.005	15.906	0.584	0.584	0.000	0.000	0.000	0.000
130	A	122	GLY	0	0.051	0.031	14.161	-0.899	-0.899	0.000	0.000	0.000	0.000
131	A	123	ASN	0	-0.030	-0.029	9.486	-0.975	-0.975	0.000	0.000	0.000	0.000
132	A	124	TYR	0	0.015	-0.019	7.443	2.086	2.086	0.000	0.000	0.000	0.000
133	A	125	PHE	0	0.041	0.026	9.180	0.215	0.215	0.000	0.000	0.000	0.000
134	A	126	ILE	0	-0.001	0.011	11.885	-1.101	-1.101	0.000	0.000	0.000	0.000
135	A	127	LEU	0	-0.012	0.016	15.148	0.112	0.112	0.000	0.000	0.000	0.000
136	A	128	ASP	-1	-0.729	-0.870	18.125	14.122	14.122	0.000	0.000	0.000	0.000
137	A	129	PRO	0	-0.042	-0.027	20.735	-0.112	-0.112	0.000	0.000	0.000	0.000
138	A	130	ARG	1	0.757	0.848	23.048	-12.177	-12.177	0.000	0.000	0.000	0.000
139	A	131	GLY	0	0.004	0.013	22.607	-0.180	-0.180	0.000	0.000	0.000	0.000
140	A	132	ARG	1	0.766	0.888	18.162	-14.038	-14.038	0.000	0.000	0.000	0.000
141	A	133	LEU	0	0.009	-0.004	14.101	-0.139	-0.139	0.000	0.000	0.000	0.000
142	A	134	PHE	0	0.001	-0.002	12.206	0.343	0.343	0.000	0.000	0.000	0.000
143	A	135	ILE	0	-0.014	-0.012	8.148	-0.406	-0.406	0.000	0.000	0.000	0.000
144	A	136	PHE	0	0.003	-0.021	6.433	-1.098	-1.098	0.000	0.000	0.000	0.000
145	A	137	ASN	0	-0.008	-0.009	1.786	-38.010	-39.014	12.995	-6.837	-5.155	0.071
146	A	138	LYS	1	0.872	0.944	3.937	-40.062	-39.678	0.000	-0.051	-0.333	0.000
147	A	139	PRO	0	0.041	0.003	6.823	-3.546	-3.546	0.000	0.000	0.000	0.000
148	A	140	SER	0	-0.021	-0.006	10.461	-0.993	-0.993	0.000	0.000	0.000	0.000
149	A	141	ILE	0	-0.016	0.000	7.815	-2.275	-2.275	0.000	0.000	0.000	0.000
150	A	142	ALA	0	0.035	0.022	11.045	-2.007	-2.007	0.000	0.000	0.000	0.000
151	A	143	ASN	0	-0.028	-0.035	13.625	-0.467	-0.467	0.000	0.000	0.000	0.000
152	A	144	LYS	1	0.932	0.970	12.539	-22.219	-22.219	0.000	0.000	0.000	0.000
153	A	145	ILE	0	0.026	0.024	11.494	-0.907	-0.907	0.000	0.000	0.000	0.000
154	A	146	LEU	0	-0.045	-0.041	15.862	-1.246	-1.246	0.000	0.000	0.000	0.000
155	A	147	LYS	1	0.792	0.899	18.789	-16.189	-16.189	0.000	0.000	0.000	0.000
156	A	148	TYR	0	0.035	-0.016	18.373	-1.094	-1.094	0.000	0.000	0.000	0.000
157	A	149	ILE	0	-0.044	-0.009	18.456	-0.391	-0.391	0.000	0.000	0.000	0.000
158	A	150	TRP	0	-0.007	-0.006	21.147	-0.421	-0.421	0.000	0.000	0.000	0.000
159	A	151	LYS	1	0.879	0.945	24.183	-12.399	-12.399	0.000	0.000	0.000	0.000
160	A	152	TRP	0	-0.017	0.007	22.138	-0.062	-0.062	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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