FMO DATABASE

FMODB ID: 8214Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1269514.261361
FMO2-HF: Nuclear repulsion	1213175.283864
FMO2-HF: Total energy	-56338.977496
FMO2-MP2: Total energy	-56499.746782

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.
2.005	10.197	22.665	-16.049	-14.803	-0.029

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 : -0.992 / q_NPA : -1.016

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	-0.892	-0.923	2.047	17.273	18.867	13.999	-8.653	-6.939	-0.076
4	A	11	ASP	-1	-0.908	-0.945	5.337	20.319	20.472	-0.001	-0.004	-0.148	0.000
5	A	12	SER	0	-0.034	-0.014	6.080	-2.078	-2.078	0.000	0.000	0.000	0.000
6	A	13	ILE	0	0.004	-0.013	7.876	1.537	1.537	0.000	0.000	0.000	0.000
7	A	14	LEU	0	-0.067	-0.018	9.334	-0.124	-0.124	0.000	0.000	0.000	0.000
8	A	15	HIS	0	0.089	0.022	3.060	-4.405	-2.521	0.099	-1.003	-0.979	0.010
9	A	16	GLN	0	-0.040	-0.010	6.902	-2.127	-2.127	0.000	0.000	0.000	0.000
10	A	17	LEU	0	0.032	0.018	4.467	0.248	0.386	-0.001	-0.010	-0.126	0.000
11	A	18	PHE	0	0.002	0.003	8.370	-4.470	-4.470	0.000	0.000	0.000	0.000
12	A	19	ILE	0	-0.014	0.006	10.831	1.608	1.608	0.000	0.000	0.000	0.000
13	A	20	VAL	0	-0.026	-0.020	12.098	-1.950	-1.950	0.000	0.000	0.000	0.000
14	A	21	ARG	1	0.804	0.881	14.604	-16.413	-16.413	0.000	0.000	0.000	0.000
15	A	22	PHE	0	-0.015	-0.002	16.158	-0.619	-0.619	0.000	0.000	0.000	0.000
16	A	23	LEU	0	-0.044	-0.020	17.819	-0.798	-0.798	0.000	0.000	0.000	0.000
17	A	24	GLY	0	0.047	0.016	20.779	-0.762	-0.762	0.000	0.000	0.000	0.000
18	A	25	SER	0	-0.012	-0.009	19.644	0.391	0.391	0.000	0.000	0.000	0.000
19	A	26	MET	0	-0.020	0.000	21.785	-0.488	-0.488	0.000	0.000	0.000	0.000
20	A	27	GLU	-1	-0.875	-0.913	23.721	12.280	12.280	0.000	0.000	0.000	0.000
21	A	28	VAL	0	-0.051	-0.025	24.277	-0.415	-0.415	0.000	0.000	0.000	0.000
22	A	29	LYS	1	0.847	0.905	26.816	-9.683	-9.683	0.000	0.000	0.000	0.000
23	A	30	SER	0	0.021	0.017	25.742	0.253	0.253	0.000	0.000	0.000	0.000
24	A	31	ASP	-1	-0.786	-0.878	26.838	9.676	9.676	0.000	0.000	0.000	0.000
25	A	32	ASP	-1	-0.777	-0.880	25.581	11.923	11.923	0.000	0.000	0.000	0.000
26	A	33	HIS	0	0.011	0.014	26.870	0.103	0.103	0.000	0.000	0.000	0.000
27	A	34	PRO	0	0.025	0.010	25.508	0.272	0.272	0.000	0.000	0.000	0.000
28	A	35	ASP	-1	-0.900	-0.959	26.451	10.546	10.546	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.053	0.024	25.882	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	37	VAL	0	0.011	0.013	22.442	0.165	0.165	0.000	0.000	0.000	0.000
31	A	38	TYR	0	-0.002	-0.001	25.026	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	39	GLU	-1	-0.732	-0.813	27.981	9.675	9.675	0.000	0.000	0.000	0.000
33	A	40	THR	0	-0.001	-0.022	24.497	-0.066	-0.066	0.000	0.000	0.000	0.000
34	A	41	MET	0	-0.055	-0.015	22.441	-0.063	-0.063	0.000	0.000	0.000	0.000
35	A	42	ARG	1	0.825	0.885	26.439	-9.631	-9.631	0.000	0.000	0.000	0.000
36	A	43	GLN	0	-0.048	-0.043	29.413	-0.135	-0.135	0.000	0.000	0.000	0.000
37	A	44	ILE	0	0.025	0.014	24.086	-0.163	-0.163	0.000	0.000	0.000	0.000
38	A	45	LEU	0	-0.020	-0.013	25.912	-0.055	-0.055	0.000	0.000	0.000	0.000
39	A	46	ALA	0	0.001	0.006	28.693	-0.228	-0.228	0.000	0.000	0.000	0.000
40	A	47	ALA	0	0.001	-0.002	29.775	-0.246	-0.246	0.000	0.000	0.000	0.000
41	A	48	ARG	1	0.796	0.874	23.074	-13.449	-13.449	0.000	0.000	0.000	0.000
42	A	49	ALA	0	-0.016	0.004	29.605	-0.107	-0.107	0.000	0.000	0.000	0.000
43	A	50	ILE	0	-0.028	-0.012	32.475	-0.240	-0.240	0.000	0.000	0.000	0.000
44	A	51	HIS	0	-0.017	-0.006	31.840	-0.311	-0.311	0.000	0.000	0.000	0.000
45	A	52	ASN	0	-0.016	-0.006	32.619	0.208	0.208	0.000	0.000	0.000	0.000
46	A	53	ILE	0	0.005	0.011	26.257	0.228	0.228	0.000	0.000	0.000	0.000
47	A	54	PHE	0	0.016	-0.003	27.616	0.447	0.447	0.000	0.000	0.000	0.000
48	A	55	ARG	1	0.912	0.962	21.298	-14.071	-14.071	0.000	0.000	0.000	0.000
49	A	56	MET	0	0.019	0.025	20.412	0.382	0.382	0.000	0.000	0.000	0.000
50	A	57	THR	0	-0.013	-0.022	16.386	-0.686	-0.686	0.000	0.000	0.000	0.000
51	A	58	GLU	-1	-0.877	-0.924	13.176	22.252	22.252	0.000	0.000	0.000	0.000
52	A	59	SER	0	-0.041	-0.027	10.686	0.479	0.479	0.000	0.000	0.000	0.000
53	A	60	HIS	0	-0.041	-0.014	7.447	0.377	0.377	0.000	0.000	0.000	0.000
54	A	61	LEU	0	-0.003	0.003	7.534	3.593	3.593	0.000	0.000	0.000	0.000
55	A	62	LEU	0	-0.002	0.009	2.586	-5.727	-3.467	1.210	-1.351	-2.118	0.017
56	A	63	VAL	0	-0.024	-0.017	6.659	-2.570	-2.570	0.000	0.000	0.000	0.000
57	A	64	THR	0	0.020	-0.016	3.860	1.203	1.355	0.001	-0.055	-0.099	0.000
58	A	65	CYS	0	-0.045	-0.025	7.317	-2.719	-2.719	0.000	0.000	0.000	0.000
59	A	66	ASP	-1	-0.807	-0.872	6.755	25.141	25.141	0.000	0.000	0.000	0.000
60	A	67	CYS	0	-0.135	-0.061	5.357	1.080	1.146	-0.001	-0.009	-0.056	0.000
61	A	68	LEU	0	0.044	0.044	7.719	0.705	0.705	0.000	0.000	0.000	0.000
62	A	69	LYS	1	0.918	0.946	2.042	-56.314	-56.906	6.643	-3.644	-2.407	0.006
63	A	70	LEU	0	-0.017	0.000	6.822	-1.474	-1.474	0.000	0.000	0.000	0.000
64	A	71	ILE	0	0.027	0.019	2.889	-6.532	-4.471	0.715	-1.265	-1.511	0.014
65	A	72	ASP	-1	-0.767	-0.865	7.175	21.735	21.735	0.000	0.000	0.000	0.000
66	A	73	PRO	0	0.002	0.001	9.013	2.673	2.673	0.000	0.000	0.000	0.000
67	A	74	GLN	0	-0.097	-0.051	10.725	-2.138	-2.138	0.000	0.000	0.000	0.000
68	A	75	THR	0	-0.054	-0.059	10.266	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	76	GLN	0	0.000	0.003	4.956	1.234	1.305	-0.001	-0.001	-0.068	0.000
70	A	77	VAL	0	0.012	0.019	4.966	8.934	9.045	-0.001	0.000	-0.109	0.000
71	A	78	THR	0	0.017	-0.001	3.817	-0.955	-0.661	0.003	-0.054	-0.243	0.000
72	A	79	ARG	1	0.816	0.904	6.290	-30.759	-30.759	0.000	0.000	0.000	0.000
73	A	80	LEU	0	-0.012	-0.004	8.819	-2.951	-2.951	0.000	0.000	0.000	0.000
74	A	81	THR	0	0.033	0.004	6.574	5.914	5.914	0.000	0.000	0.000	0.000
75	A	82	PHE	0	-0.008	-0.006	8.443	-2.776	-2.776	0.000	0.000	0.000	0.000
76	A	83	PRO	0	0.044	0.019	9.957	0.818	0.818	0.000	0.000	0.000	0.000
77	A	84	LEU	0	0.062	0.027	10.718	-1.313	-1.313	0.000	0.000	0.000	0.000
78	A	85	PRO	0	-0.014	-0.014	12.368	-1.051	-1.051	0.000	0.000	0.000	0.000
79	A	86	CYS	0	0.011	0.013	14.610	-0.670	-0.670	0.000	0.000	0.000	0.000
80	A	87	VAL	0	-0.007	0.014	12.766	-0.670	-0.670	0.000	0.000	0.000	0.000
81	A	88	VAL	0	-0.024	0.000	15.834	-0.196	-0.196	0.000	0.000	0.000	0.000
82	A	89	LEU	0	-0.008	0.008	19.392	-0.458	-0.458	0.000	0.000	0.000	0.000
83	A	90	TYR	0	0.012	-0.014	17.497	0.852	0.852	0.000	0.000	0.000	0.000
84	A	91	ALA	0	-0.008	0.001	19.604	-0.609	-0.609	0.000	0.000	0.000	0.000
85	A	92	THR	0	0.009	-0.018	21.161	0.461	0.461	0.000	0.000	0.000	0.000
86	A	93	HIS	0	0.017	-0.004	23.007	-0.224	-0.224	0.000	0.000	0.000	0.000
87	A	94	GLN	0	0.040	0.009	26.520	0.257	0.257	0.000	0.000	0.000	0.000
88	A	95	GLU	-1	-0.922	-0.957	28.970	9.585	9.585	0.000	0.000	0.000	0.000
89	A	96	ASN	0	-0.036	-0.031	26.079	0.113	0.113	0.000	0.000	0.000	0.000
90	A	97	LYS	1	0.875	0.942	24.032	-11.419	-11.419	0.000	0.000	0.000	0.000
91	A	98	ARG	1	0.791	0.881	21.671	-13.257	-13.257	0.000	0.000	0.000	0.000
92	A	99	LEU	0	-0.034	0.003	20.648	0.801	0.801	0.000	0.000	0.000	0.000
93	A	100	PHE	0	0.056	0.020	15.009	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	101	GLY	0	0.024	0.000	18.891	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	102	PHE	0	-0.016	-0.001	13.912	-0.117	-0.117	0.000	0.000	0.000	0.000
96	A	103	VAL	0	0.031	0.009	18.734	-0.081	-0.081	0.000	0.000	0.000	0.000
97	A	104	LEU	0	-0.020	-0.007	14.361	0.459	0.459	0.000	0.000	0.000	0.000
98	A	105	ARG	1	0.802	0.885	17.811	-12.845	-12.845	0.000	0.000	0.000	0.000
99	A	106	THR	0	-0.025	-0.017	18.732	0.976	0.976	0.000	0.000	0.000	0.000
100	A	107	SER	0	0.015	0.005	20.398	-0.517	-0.517	0.000	0.000	0.000	0.000
101	A	108	SER	0	-0.011	-0.008	21.563	0.436	0.436	0.000	0.000	0.000	0.000
102	A	109	GLY	0	0.048	0.018	22.751	0.304	0.304	0.000	0.000	0.000	0.000
103	A	110	ARG	1	0.774	0.853	23.732	-11.071	-11.071	0.000	0.000	0.000	0.000
104	A	111	SER	0	-0.016	-0.037	27.019	-0.039	-0.039	0.000	0.000	0.000	0.000
105	A	112	GLU	-1	-0.828	-0.861	27.718	10.297	10.297	0.000	0.000	0.000	0.000
106	A	113	SER	0	0.027	0.026	27.268	-0.156	-0.156	0.000	0.000	0.000	0.000
107	A	114	ASN	0	-0.024	-0.038	24.832	0.526	0.526	0.000	0.000	0.000	0.000
108	A	115	LEU	0	-0.064	-0.020	24.449	0.474	0.474	0.000	0.000	0.000	0.000
109	A	116	SER	0	0.032	0.014	23.816	-0.053	-0.053	0.000	0.000	0.000	0.000
110	A	117	SER	0	-0.018	-0.024	21.933	0.412	0.412	0.000	0.000	0.000	0.000
111	A	118	VAL	0	0.003	0.026	19.643	-0.408	-0.408	0.000	0.000	0.000	0.000
112	A	119	CYS	0	-0.048	-0.004	19.813	0.869	0.869	0.000	0.000	0.000	0.000
113	A	120	TYR	0	0.010	-0.006	16.737	0.065	0.065	0.000	0.000	0.000	0.000
114	A	121	ILE	0	0.007	-0.006	19.231	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	122	PHE	0	-0.005	-0.007	14.570	0.535	0.535	0.000	0.000	0.000	0.000
116	A	123	GLU	-1	-0.767	-0.847	18.760	13.938	13.938	0.000	0.000	0.000	0.000
117	A	124	SER	0	0.056	0.017	16.988	1.111	1.111	0.000	0.000	0.000	0.000
118	A	125	ASN	0	0.042	0.018	17.134	-1.557	-1.557	0.000	0.000	0.000	0.000
119	A	126	ASN	0	-0.013	-0.021	19.443	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	127	GLU	-1	-0.794	-0.894	15.000	20.964	20.964	0.000	0.000	0.000	0.000
121	A	128	GLY	0	0.038	0.034	18.053	0.520	0.520	0.000	0.000	0.000	0.000
122	A	129	GLU	-1	-0.807	-0.898	19.424	12.674	12.674	0.000	0.000	0.000	0.000
123	A	130	LYS	1	0.934	0.977	14.442	-20.778	-20.778	0.000	0.000	0.000	0.000
124	A	131	ILE	0	-0.029	-0.008	13.933	0.804	0.804	0.000	0.000	0.000	0.000
125	A	132	CYS	0	-0.054	-0.027	15.841	0.396	0.396	0.000	0.000	0.000	0.000
126	A	133	ASP	-1	-0.866	-0.928	18.345	14.872	14.872	0.000	0.000	0.000	0.000
127	A	134	SER	0	-0.022	-0.015	12.388	0.469	0.469	0.000	0.000	0.000	0.000
128	A	135	VAL	0	-0.024	-0.014	13.032	0.762	0.762	0.000	0.000	0.000	0.000
129	A	136	GLY	0	-0.008	-0.001	14.773	-0.406	-0.406	0.000	0.000	0.000	0.000
130	A	137	LEU	0	-0.002	0.001	14.990	-0.440	-0.440	0.000	0.000	0.000	0.000
131	A	138	ALA	0	0.037	0.013	11.952	-0.263	-0.263	0.000	0.000	0.000	0.000
132	A	139	LYS	1	0.824	0.898	13.772	-17.045	-17.045	0.000	0.000	0.000	0.000
133	A	140	GLN	0	-0.017	-0.002	16.572	-0.325	-0.325	0.000	0.000	0.000	0.000
134	A	141	ILE	0	-0.007	-0.013	13.891	-0.599	-0.599	0.000	0.000	0.000	0.000
135	A	142	ALA	0	-0.003	-0.008	14.333	-0.445	-0.445	0.000	0.000	0.000	0.000
136	A	143	LEU	0	-0.046	-0.025	16.073	-0.584	-0.584	0.000	0.000	0.000	0.000
137	A	144	HIS	0	-0.055	-0.026	19.403	-0.597	-0.597	0.000	0.000	0.000	0.000
138	A	145	ALA	0	-0.052	-0.022	16.717	-0.346	-0.346	0.000	0.000	0.000	0.000
139	A	146	GLU	-1	-1.014	-0.983	18.733	11.792	11.792	0.000	0.000	0.000	0.000

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