FMO DATABASE

FMODB ID: 14Q8Z

Calculation Name: 2EJ8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EJ8

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UKG1

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	OptH
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	139
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1267515.243499
FMO2-HF: Nuclear repulsion	1211177.262435
FMO2-HF: Total energy	-56337.981064
FMO2-MP2: Total energy	-56498.729909

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:GLU)

Summations of interaction energy for fragment #1(A:8:GLU)

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.
22.752	39.661	3.01	-9.331	-10.59	0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.929 / q_NPA : -0.985

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	10	GLU	-1	-0.922	-0.928	2.732	23.588	31.272	0.783	-4.492	-3.976	-0.028
4	A	11	ASP	-1	-0.943	-0.968	5.295	21.945	21.945	0.000	0.000	0.000	0.000
5	A	12	SER	0	-0.017	-0.005	5.905	-2.120	-2.120	0.000	0.000	0.000	0.000
6	A	13	ILE	0	-0.001	-0.011	7.855	1.311	1.311	0.000	0.000	0.000	0.000
7	A	14	LEU	0	-0.045	-0.017	9.244	0.524	0.524	0.000	0.000	0.000	0.000
8	A	15	HIS	0	0.087	0.018	2.973	-4.326	-1.945	0.241	-1.243	-1.378	0.012
9	A	16	GLN	0	-0.054	0.000	6.628	-1.075	-1.075	0.000	0.000	0.000	0.000
10	A	17	LEU	0	0.057	0.023	4.523	-0.537	-0.396	-0.001	-0.008	-0.131	0.000
11	A	18	PHE	0	-0.008	-0.001	8.416	-3.627	-3.627	0.000	0.000	0.000	0.000
12	A	19	ILE	0	0.021	0.022	10.937	1.381	1.381	0.000	0.000	0.000	0.000
13	A	20	VAL	0	-0.039	-0.016	12.388	-1.724	-1.724	0.000	0.000	0.000	0.000
14	A	21	ARG	1	0.811	0.895	14.850	-15.947	-15.947	0.000	0.000	0.000	0.000
15	A	22	PHE	0	0.009	0.007	16.437	-0.570	-0.570	0.000	0.000	0.000	0.000
16	A	23	LEU	0	-0.044	-0.024	18.190	-0.717	-0.717	0.000	0.000	0.000	0.000
17	A	24	GLY	0	0.036	0.013	20.934	-0.778	-0.778	0.000	0.000	0.000	0.000
18	A	25	SER	0	0.003	0.003	20.152	0.689	0.689	0.000	0.000	0.000	0.000
19	A	26	MET	0	-0.040	-0.009	22.234	-0.425	-0.425	0.000	0.000	0.000	0.000
20	A	27	GLU	-1	-0.933	-0.952	24.081	11.501	11.501	0.000	0.000	0.000	0.000
21	A	28	VAL	0	-0.054	-0.024	24.122	-0.356	-0.356	0.000	0.000	0.000	0.000
22	A	29	LYS	1	0.971	0.985	26.744	-9.341	-9.341	0.000	0.000	0.000	0.000
23	A	30	SER	0	-0.015	-0.002	25.799	0.485	0.485	0.000	0.000	0.000	0.000
24	A	31	ASP	-1	-0.870	-0.932	26.657	9.501	9.501	0.000	0.000	0.000	0.000
25	A	32	ASP	-1	-0.905	-0.960	25.327	11.673	11.673	0.000	0.000	0.000	0.000
26	A	33	HIS	0	0.042	0.024	26.682	0.112	0.112	0.000	0.000	0.000	0.000
27	A	34	PRO	0	0.060	0.013	25.317	0.219	0.219	0.000	0.000	0.000	0.000
28	A	35	ASP	-1	-0.940	-0.975	26.390	10.104	10.104	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.084	0.042	25.431	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	37	VAL	0	-0.008	-0.009	22.341	0.160	0.160	0.000	0.000	0.000	0.000
31	A	38	TYR	0	-0.019	-0.010	24.979	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	39	GLU	-1	-0.756	-0.847	27.903	9.452	9.452	0.000	0.000	0.000	0.000
33	A	40	THR	0	0.011	-0.014	24.219	-0.128	-0.128	0.000	0.000	0.000	0.000
34	A	41	MET	0	-0.053	-0.013	23.061	-0.094	-0.094	0.000	0.000	0.000	0.000
35	A	42	ARG	1	0.836	0.914	26.800	-9.413	-9.413	0.000	0.000	0.000	0.000
36	A	43	GLN	0	-0.060	-0.051	29.561	-0.158	-0.158	0.000	0.000	0.000	0.000
37	A	44	ILE	0	0.030	0.014	24.376	-0.150	-0.150	0.000	0.000	0.000	0.000
38	A	45	LEU	0	-0.024	-0.018	26.195	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	46	ALA	0	0.004	0.008	28.995	-0.204	-0.204	0.000	0.000	0.000	0.000
40	A	47	ALA	0	-0.004	0.007	29.829	-0.231	-0.231	0.000	0.000	0.000	0.000
41	A	48	ARG	1	0.878	0.923	23.865	-13.110	-13.110	0.000	0.000	0.000	0.000
42	A	49	ALA	0	0.003	0.011	29.810	-0.113	-0.113	0.000	0.000	0.000	0.000
43	A	50	ILE	0	-0.036	-0.012	32.632	-0.213	-0.213	0.000	0.000	0.000	0.000
44	A	51	HIS	0	-0.036	-0.018	32.102	-0.285	-0.285	0.000	0.000	0.000	0.000
45	A	52	ASN	0	-0.027	0.000	33.110	0.089	0.089	0.000	0.000	0.000	0.000
46	A	53	ILE	0	-0.040	-0.015	26.588	0.236	0.236	0.000	0.000	0.000	0.000
47	A	54	PHE	0	0.034	0.004	27.931	0.227	0.227	0.000	0.000	0.000	0.000
48	A	55	ARG	1	0.917	0.958	21.900	-13.500	-13.500	0.000	0.000	0.000	0.000
49	A	56	MET	0	0.019	0.018	20.651	0.330	0.330	0.000	0.000	0.000	0.000
50	A	57	THR	0	-0.064	-0.036	16.787	0.027	0.027	0.000	0.000	0.000	0.000
51	A	58	GLU	-1	-0.894	-0.951	13.724	21.674	21.674	0.000	0.000	0.000	0.000
52	A	59	SER	0	-0.073	-0.044	11.250	0.472	0.472	0.000	0.000	0.000	0.000
53	A	60	HIS	0	0.015	0.020	7.493	1.121	1.121	0.000	0.000	0.000	0.000
54	A	61	LEU	0	-0.015	-0.012	8.379	1.798	1.798	0.000	0.000	0.000	0.000
55	A	62	LEU	0	0.012	0.012	2.656	-5.757	-3.075	0.852	-1.444	-2.090	0.013
56	A	63	VAL	0	-0.006	-0.005	6.943	-1.790	-1.790	0.000	0.000	0.000	0.000
57	A	64	THR	0	-0.018	-0.009	3.236	0.195	0.511	0.031	-0.096	-0.251	0.000
58	A	65	CYS	0	-0.032	-0.025	6.689	-2.065	-2.065	0.000	0.000	0.000	0.000
59	A	66	ASP	-1	-0.833	-0.896	6.335	22.257	22.257	0.000	0.000	0.000	0.000
60	A	67	CYS	0	-0.147	-0.065	5.285	0.997	1.067	-0.001	-0.008	-0.062	0.000
61	A	68	LEU	0	0.031	0.028	6.956	1.411	1.411	0.000	0.000	0.000	0.000
62	A	69	LYS	1	0.948	0.966	2.644	-54.295	-52.225	0.970	-1.314	-1.727	0.011
63	A	70	LEU	0	-0.009	-0.003	6.874	-0.436	-0.436	0.000	0.000	0.000	0.000
64	A	71	ILE	0	0.025	0.009	3.218	-4.061	-2.674	0.136	-0.716	-0.807	0.006
65	A	72	ASP	-1	-0.918	-0.966	7.516	21.011	21.011	0.000	0.000	0.000	0.000
66	A	73	PRO	0	0.039	0.011	9.121	2.786	2.786	0.000	0.000	0.000	0.000
67	A	74	GLN	0	-0.067	-0.024	10.373	-1.049	-1.049	0.000	0.000	0.000	0.000
68	A	75	THR	0	-0.019	-0.021	11.111	1.109	1.109	0.000	0.000	0.000	0.000
69	A	76	GLN	0	0.009	0.011	5.783	5.123	5.123	0.000	0.000	0.000	0.000
70	A	77	VAL	0	0.019	0.025	5.995	6.982	6.982	0.000	0.000	0.000	0.000
71	A	78	THR	0	-0.009	-0.016	4.401	1.664	1.842	-0.001	-0.010	-0.168	0.000
72	A	79	ARG	1	0.895	0.951	6.697	-28.858	-28.858	0.000	0.000	0.000	0.000
73	A	80	LEU	0	0.000	0.005	9.041	-2.741	-2.741	0.000	0.000	0.000	0.000
74	A	81	THR	0	0.026	0.002	7.118	5.517	5.517	0.000	0.000	0.000	0.000
75	A	82	PHE	0	-0.017	-0.008	8.784	-2.649	-2.649	0.000	0.000	0.000	0.000
76	A	83	PRO	0	0.047	0.023	9.872	1.107	1.107	0.000	0.000	0.000	0.000
77	A	84	LEU	0	0.084	0.029	10.470	-1.463	-1.463	0.000	0.000	0.000	0.000
78	A	85	PRO	0	-0.034	-0.030	12.063	-1.088	-1.088	0.000	0.000	0.000	0.000
79	A	86	CYS	0	0.004	0.014	14.576	-0.777	-0.777	0.000	0.000	0.000	0.000
80	A	87	VAL	0	-0.022	0.005	12.713	-0.522	-0.522	0.000	0.000	0.000	0.000
81	A	88	VAL	0	-0.030	-0.017	15.824	-0.182	-0.182	0.000	0.000	0.000	0.000
82	A	89	LEU	0	-0.006	0.005	19.270	-0.534	-0.534	0.000	0.000	0.000	0.000
83	A	90	TYR	0	0.024	-0.004	17.312	0.827	0.827	0.000	0.000	0.000	0.000
84	A	91	ALA	0	0.000	0.001	19.442	-0.585	-0.585	0.000	0.000	0.000	0.000
85	A	92	THR	0	0.018	-0.003	21.313	0.362	0.362	0.000	0.000	0.000	0.000
86	A	93	HIS	0	0.023	0.014	23.164	-0.317	-0.317	0.000	0.000	0.000	0.000
87	A	94	GLN	0	0.021	-0.012	26.804	0.398	0.398	0.000	0.000	0.000	0.000
88	A	95	GLU	-1	-0.937	-0.975	29.511	9.225	9.225	0.000	0.000	0.000	0.000
89	A	96	ASN	0	0.009	-0.008	26.402	0.187	0.187	0.000	0.000	0.000	0.000
90	A	97	LYS	1	0.903	0.974	24.327	-11.266	-11.266	0.000	0.000	0.000	0.000
91	A	98	ARG	1	0.873	0.944	22.193	-12.867	-12.867	0.000	0.000	0.000	0.000
92	A	99	LEU	0	-0.023	0.006	21.075	0.784	0.784	0.000	0.000	0.000	0.000
93	A	100	PHE	0	0.046	0.022	15.000	-0.108	-0.108	0.000	0.000	0.000	0.000
94	A	101	GLY	0	0.018	0.008	19.332	0.119	0.119	0.000	0.000	0.000	0.000
95	A	102	PHE	0	-0.004	0.000	13.908	-0.049	-0.049	0.000	0.000	0.000	0.000
96	A	103	VAL	0	0.025	0.011	18.440	-0.146	-0.146	0.000	0.000	0.000	0.000
97	A	104	LEU	0	-0.030	-0.010	14.417	0.554	0.554	0.000	0.000	0.000	0.000
98	A	105	ARG	1	0.868	0.947	17.781	-12.685	-12.685	0.000	0.000	0.000	0.000
99	A	106	THR	0	-0.003	-0.009	18.878	0.797	0.797	0.000	0.000	0.000	0.000
100	A	107	SER	0	0.006	-0.008	20.150	-0.570	-0.570	0.000	0.000	0.000	0.000
101	A	108	SER	0	0.035	0.013	21.452	0.379	0.379	0.000	0.000	0.000	0.000
102	A	109	GLY	0	0.010	0.010	22.413	0.387	0.387	0.000	0.000	0.000	0.000
103	A	110	ARG	1	0.780	0.847	22.921	-11.038	-11.038	0.000	0.000	0.000	0.000
104	A	111	SER	0	-0.009	-0.034	26.915	-0.110	-0.110	0.000	0.000	0.000	0.000
105	A	112	GLU	-1	-0.822	-0.861	27.035	10.296	10.296	0.000	0.000	0.000	0.000
106	A	113	SER	0	0.022	0.025	27.518	-0.184	-0.184	0.000	0.000	0.000	0.000
107	A	114	ASN	0	-0.036	-0.029	25.198	0.481	0.481	0.000	0.000	0.000	0.000
108	A	115	LEU	0	-0.009	0.000	24.217	0.470	0.470	0.000	0.000	0.000	0.000
109	A	116	SER	0	0.026	0.015	23.680	-0.047	-0.047	0.000	0.000	0.000	0.000
110	A	117	SER	0	0.019	-0.008	21.933	0.647	0.647	0.000	0.000	0.000	0.000
111	A	118	VAL	0	0.010	0.021	19.815	-0.396	-0.396	0.000	0.000	0.000	0.000
112	A	119	CYS	0	-0.056	-0.009	20.122	0.506	0.506	0.000	0.000	0.000	0.000
113	A	120	TYR	0	0.016	0.002	17.148	-0.051	-0.051	0.000	0.000	0.000	0.000
114	A	121	ILE	0	0.000	-0.006	19.231	0.134	0.134	0.000	0.000	0.000	0.000
115	A	122	PHE	0	0.009	-0.004	14.653	0.510	0.510	0.000	0.000	0.000	0.000
116	A	123	GLU	-1	-0.833	-0.918	19.081	13.334	13.334	0.000	0.000	0.000	0.000
117	A	124	SER	0	0.040	0.018	17.324	1.019	1.019	0.000	0.000	0.000	0.000
118	A	125	ASN	0	0.033	-0.001	17.357	-1.590	-1.590	0.000	0.000	0.000	0.000
119	A	126	ASN	0	-0.038	-0.032	19.872	-0.098	-0.098	0.000	0.000	0.000	0.000
120	A	127	GLU	-1	-0.857	-0.936	15.807	19.516	19.516	0.000	0.000	0.000	0.000
121	A	128	GLY	0	0.031	0.031	18.358	0.618	0.618	0.000	0.000	0.000	0.000
122	A	129	GLU	-1	-0.874	-0.961	19.812	12.732	12.732	0.000	0.000	0.000	0.000
123	A	130	LYS	1	0.992	1.021	15.362	-19.090	-19.090	0.000	0.000	0.000	0.000
124	A	131	ILE	0	-0.015	-0.007	14.158	0.731	0.731	0.000	0.000	0.000	0.000
125	A	132	CYS	0	-0.063	-0.024	15.570	0.385	0.385	0.000	0.000	0.000	0.000
126	A	133	ASP	-1	-0.873	-0.932	17.747	14.701	14.701	0.000	0.000	0.000	0.000
127	A	134	SER	0	-0.072	-0.028	12.479	0.685	0.685	0.000	0.000	0.000	0.000
128	A	135	VAL	0	0.007	-0.011	12.642	0.524	0.524	0.000	0.000	0.000	0.000
129	A	136	GLY	0	0.006	0.009	14.139	-0.237	-0.237	0.000	0.000	0.000	0.000
130	A	137	LEU	0	-0.008	-0.004	14.801	-0.373	-0.373	0.000	0.000	0.000	0.000
131	A	138	ALA	0	0.038	0.011	11.356	-0.264	-0.264	0.000	0.000	0.000	0.000
132	A	139	LYS	1	0.844	0.923	13.198	-16.951	-16.951	0.000	0.000	0.000	0.000
133	A	140	GLN	0	0.000	0.008	15.967	-0.183	-0.183	0.000	0.000	0.000	0.000
134	A	141	ILE	0	-0.022	-0.014	13.249	-0.542	-0.542	0.000	0.000	0.000	0.000
135	A	142	ALA	0	0.009	-0.005	14.343	-0.492	-0.492	0.000	0.000	0.000	0.000
136	A	143	LEU	0	-0.026	-0.012	16.153	-0.562	-0.562	0.000	0.000	0.000	0.000
137	A	144	HIS	0	-0.060	-0.023	19.172	-0.676	-0.676	0.000	0.000	0.000	0.000
138	A	145	ALA	0	-0.055	-0.021	16.379	-0.341	-0.341	0.000	0.000	0.000	0.000
139	A	146	GLU	-1	-1.018	-0.989	18.436	11.955	11.955	0.000	0.000	0.000	0.000

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