FMO DATABASE

FMODB ID: R8828

Calculation Name: 1EIF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EIF

Chain ID: A

ChEMBL ID:

UniProt ID: Q58625

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-971378.932192
FMO2-HF: Nuclear repulsion	921943.242803
FMO2-HF: Total energy	-49435.689388
FMO2-MP2: Total energy	-49577.971055

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:4:MET)

Summations of interaction energy for fragment #1(A:4:MET)

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.
-2.07	-0.681	0.032	-0.427	-0.994	0.006

Interaction energy analysis for fragmet #1(A:4:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.023

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	GLY	0	0.047	0.026	3.829	-2.735	-1.346	0.032	-0.427	-0.994	0.006
4	A	7	THR	0	-0.053	-0.066	5.901	0.332	0.332	0.000	0.000	0.000	0.000
5	A	8	LYS	1	0.912	0.970	8.852	0.151	0.151	0.000	0.000	0.000	0.000
6	A	9	GLN	0	0.007	-0.005	11.089	-0.073	-0.073	0.000	0.000	0.000	0.000
7	A	10	VAL	0	0.014	0.007	13.890	0.045	0.045	0.000	0.000	0.000	0.000
8	A	11	ASN	0	0.041	0.038	17.399	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	12	VAL	0	0.060	0.042	20.921	0.006	0.006	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.008	-0.017	23.250	0.002	0.002	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.114	-0.046	21.605	0.009	0.009	0.000	0.000	0.000	0.000
12	A	15	LEU	0	0.033	0.032	19.782	0.008	0.008	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.857	0.911	23.135	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	17	VAL	0	0.030	0.007	23.862	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.021	0.001	23.979	0.008	0.008	0.000	0.000	0.000	0.000
16	A	19	GLN	0	-0.040	-0.009	19.751	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	20	TYR	0	-0.007	-0.016	16.051	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	21	VAL	0	-0.052	-0.038	16.776	0.013	0.013	0.000	0.000	0.000	0.000
19	A	22	MET	0	0.013	0.029	12.089	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	23	ILE	0	-0.036	-0.028	16.121	0.025	0.025	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.838	-0.905	19.087	-0.155	-0.155	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.011	0.001	14.949	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	26	VAL	0	0.028	0.018	14.566	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	27	PRO	0	0.028	0.021	12.776	0.026	0.026	0.000	0.000	0.000	0.000
25	A	28	CYS	0	-0.074	-0.041	15.483	0.024	0.024	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.831	-0.909	18.625	-0.042	-0.042	0.000	0.000	0.000	0.000
27	A	30	ILE	0	-0.074	-0.048	20.940	0.000	0.000	0.000	0.000	0.000	0.000
28	A	31	VAL	0	0.023	0.017	23.626	0.009	0.009	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.869	-0.927	27.125	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.031	-0.022	25.316	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	34	SER	0	-0.049	-0.010	29.304	0.004	0.004	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.005	-0.004	30.224	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	36	SER	0	-0.006	0.005	32.869	0.002	0.002	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.940	0.956	34.460	0.007	0.007	0.000	0.000	0.000	0.000
35	A	38	PRO	0	-0.008	0.018	35.637	0.001	0.001	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.060	0.023	38.551	0.000	0.000	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.975	0.991	39.512	0.007	0.007	0.000	0.000	0.000	0.000
38	A	41	HIS	0	0.006	-0.021	39.037	0.003	0.003	0.000	0.000	0.000	0.000
39	A	42	GLY	0	0.047	0.030	36.133	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	43	GLY	0	-0.023	-0.006	31.867	0.003	0.003	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.002	-0.006	31.239	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.945	0.967	30.022	0.040	0.040	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.025	0.012	27.777	0.004	0.004	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.883	0.934	28.884	0.044	0.044	0.000	0.000	0.000	0.000
45	A	48	VAL	0	-0.023	-0.014	23.400	0.007	0.007	0.000	0.000	0.000	0.000
46	A	49	VAL	0	0.037	0.017	26.233	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	50	GLY	0	0.022	0.007	22.771	0.006	0.006	0.000	0.000	0.000	0.000
48	A	51	ILE	0	-0.010	-0.005	23.117	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.023	0.014	19.795	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	53	ILE	0	-0.054	-0.013	15.508	0.017	0.017	0.000	0.000	0.000	0.000
51	A	54	PHE	0	0.062	0.016	13.077	0.015	0.015	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.886	-0.929	18.135	-0.163	-0.163	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.840	0.896	20.926	0.050	0.050	0.000	0.000	0.000	0.000
54	A	57	VAL	0	0.013	0.019	21.156	0.003	0.003	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.900	0.948	23.977	0.069	0.069	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.849	0.910	21.012	0.151	0.151	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.795	-0.886	24.535	-0.051	-0.051	0.000	0.000	0.000	0.000
58	A	61	PHE	0	0.017	0.020	21.776	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	62	VAL	0	0.033	0.004	26.000	0.010	0.010	0.000	0.000	0.000	0.000
60	A	63	ALA	0	-0.002	0.003	24.789	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	64	PRO	0	-0.003	-0.003	26.082	0.008	0.008	0.000	0.000	0.000	0.000
62	A	65	THR	0	0.011	0.010	25.675	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.016	-0.018	24.774	0.004	0.004	0.000	0.000	0.000	0.000
64	A	67	SER	0	0.007	-0.011	22.330	0.003	0.003	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.866	0.929	16.882	0.015	0.015	0.000	0.000	0.000	0.000
66	A	69	VAL	0	0.009	0.005	18.062	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.820	-0.879	12.295	-0.322	-0.322	0.000	0.000	0.000	0.000
68	A	71	VAL	0	-0.025	-0.014	13.691	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	72	PRO	0	0.054	0.024	10.602	0.005	0.005	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.107	-0.060	7.042	0.217	0.217	0.000	0.000	0.000	0.000
71	A	74	ILE	0	-0.032	-0.009	8.500	-0.159	-0.159	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.827	-0.886	7.716	0.329	0.329	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.840	0.915	9.822	-0.049	-0.049	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.793	0.863	9.655	-0.307	-0.307	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.889	0.917	14.540	-0.142	-0.142	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.044	0.028	17.350	0.026	0.026	0.000	0.000	0.000	0.000
77	A	80	GLN	0	-0.033	-0.009	19.331	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	81	VAL	0	0.022	0.013	22.646	0.004	0.004	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.031	-0.011	23.405	0.001	0.001	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.000	-0.010	25.802	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	84	ILE	0	0.028	0.020	26.190	0.001	0.001	0.000	0.000	0.000	0.000
82	A	85	MET	0	-0.031	-0.004	27.340	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	86	GLY	0	-0.014	-0.012	28.668	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.910	-0.956	26.602	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	88	MET	0	-0.020	-0.004	22.194	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	89	VAL	0	-0.002	-0.010	22.172	0.005	0.005	0.000	0.000	0.000	0.000
87	A	90	GLN	0	0.004	0.016	21.637	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	91	ILE	0	0.003	-0.011	17.262	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	92	MET	0	0.005	0.002	19.313	0.009	0.009	0.000	0.000	0.000	0.000
90	A	93	ASP	-1	-0.697	-0.799	14.255	0.266	0.266	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.029	-0.030	16.840	0.010	0.010	0.000	0.000	0.000	0.000
92	A	95	GLN	0	-0.064	-0.018	12.320	0.032	0.032	0.000	0.000	0.000	0.000
93	A	96	THR	0	-0.047	-0.061	11.736	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	97	TYR	0	-0.045	-0.015	15.133	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.878	-0.896	12.677	0.466	0.466	0.000	0.000	0.000	0.000
96	A	99	THR	0	-0.070	-0.044	16.772	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.023	-0.009	13.727	0.008	0.008	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.929	-0.965	17.404	0.015	0.015	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.040	-0.024	15.452	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	103	PRO	0	0.044	0.026	18.873	0.004	0.004	0.000	0.000	0.000	0.000
101	A	104	ILE	0	0.026	0.017	21.960	0.004	0.004	0.000	0.000	0.000	0.000
102	A	105	PRO	0	-0.082	-0.041	22.182	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	106	GLU	-1	-0.848	-0.916	24.545	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	107	GLY	0	-0.007	0.002	27.178	0.002	0.002	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.061	-0.020	25.020	0.001	0.001	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.915	-0.948	28.337	0.027	0.027	0.000	0.000	0.000	0.000
107	A	110	GLY	0	-0.010	-0.018	30.668	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	111	LEU	0	-0.064	-0.027	25.306	0.005	0.005	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.840	-0.953	29.222	0.026	0.026	0.000	0.000	0.000	0.000
110	A	113	PRO	0	-0.048	-0.023	28.555	0.005	0.005	0.000	0.000	0.000	0.000
111	A	114	GLY	0	-0.033	-0.005	27.939	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.005	0.015	27.692	0.005	0.005	0.000	0.000	0.000	0.000
113	A	116	GLU	-1	-0.882	-0.922	23.194	0.100	0.100	0.000	0.000	0.000	0.000
114	A	117	VAL	0	-0.005	-0.005	20.051	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	118	GLU	-1	-0.788	-0.887	17.803	0.080	0.080	0.000	0.000	0.000	0.000
116	A	119	TYR	0	-0.047	-0.058	12.912	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	120	ILE	0	-0.057	-0.032	13.227	0.020	0.020	0.000	0.000	0.000	0.000
118	A	121	GLU	-1	-0.748	-0.864	7.010	-0.672	-0.672	0.000	0.000	0.000	0.000
119	A	122	ALA	0	-0.031	-0.035	8.742	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	123	VAL	0	-0.052	-0.029	6.735	0.062	0.062	0.000	0.000	0.000	0.000
121	A	124	GLY	0	0.006	0.002	7.094	0.080	0.080	0.000	0.000	0.000	0.000
122	A	125	GLN	0	-0.053	-0.001	8.214	0.203	0.203	0.000	0.000	0.000	0.000
123	A	126	TYR	0	0.021	-0.009	8.193	0.051	0.051	0.000	0.000	0.000	0.000
124	A	127	LYS	1	0.847	0.913	13.565	0.072	0.072	0.000	0.000	0.000	0.000
125	A	128	ILE	0	0.053	0.035	16.950	0.009	0.009	0.000	0.000	0.000	0.000
126	A	129	THR	0	-0.087	-0.037	18.091	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.898	0.939	20.739	-0.060	-0.060	0.000	0.000	0.000	0.000
128	A	131	VAL	0	0.074	0.040	22.709	0.005	0.005	0.000	0.000	0.000	0.000
129	A	132	ILE	0	-0.133	-0.058	21.742	0.000	0.000	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.007	-0.007	25.106	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:MET)