FMO DATABASE

FMODB ID: MVG1Z

Calculation Name: 2E8F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E8F

Chain ID: A

ChEMBL ID:

UniProt ID: O67503

Base Structure: X-ray

Registration Date: 2023-09-20

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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1087366.288412
FMO2-HF: Nuclear repulsion	1034772.662924
FMO2-HF: Total energy	-52593.625488
FMO2-MP2: Total energy	-52746.614796

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-1.967	-0.494	-0.014	-0.585	-0.874	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.039

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	3	VAL	0	0.022	0.016	3.785	-1.845	-0.372	-0.014	-0.585	-0.874	0.003
4	A	4	LYS	1	0.825	0.915	5.914	1.349	1.349	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.921	-0.964	9.111	-0.908	-0.908	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.055	-0.024	12.029	0.074	0.074	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.935	-0.955	15.570	-0.366	-0.366	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.046	-0.031	18.623	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.891	-0.935	21.727	-0.177	-0.177	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.066	-0.019	25.245	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.012	-0.011	28.416	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.017	-0.021	30.595	0.012	0.012	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.928	-0.970	31.835	-0.099	-0.099	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.053	0.043	29.949	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.043	-0.021	28.495	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.015	-0.001	24.527	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.024	0.021	25.859	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.027	-0.027	20.712	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	19	LYS	1	1.028	1.022	19.496	0.296	0.296	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.018	-0.026	17.250	-0.044	-0.044	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.003	-0.026	15.286	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.030	-0.011	17.675	0.027	0.027	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.009	0.013	20.954	0.028	0.028	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.940	-0.961	21.783	-0.226	-0.226	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.018	0.003	21.563	0.020	0.020	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.020	0.008	24.930	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.017	-0.004	23.810	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.011	-0.021	25.815	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.953	-0.977	27.620	-0.105	-0.105	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.918	0.956	31.154	0.104	0.104	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.008	0.003	29.519	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.036	-0.019	25.420	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.105	0.046	26.809	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.064	0.020	22.872	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.035	-0.013	22.759	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.910	-0.932	24.255	-0.118	-0.118	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.037	0.006	21.658	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.011	0.017	18.036	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.007	-0.011	20.343	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.046	0.030	22.243	0.008	0.008	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.030	-0.005	17.130	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.011	-0.011	18.432	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.012	0.001	19.419	0.016	0.016	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.029	-0.024	19.783	0.010	0.010	0.000	0.000	0.000	0.000
45	A	45	CYS	0	-0.015	0.004	15.013	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.005	0.004	17.401	0.030	0.030	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.042	0.004	19.532	0.024	0.024	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.021	-0.005	16.852	0.022	0.022	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.797	-0.897	16.217	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.010	-0.022	18.952	0.024	0.024	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.008	0.014	22.222	0.014	0.014	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.032	0.007	18.161	0.022	0.022	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.026	0.003	19.744	0.015	0.015	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.044	-0.026	22.794	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	LYS	1	1.028	1.028	24.460	-0.039	-0.039	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.914	0.959	21.329	-0.119	-0.119	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.778	0.894	25.205	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.911	0.953	27.958	-0.053	-0.053	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.013	0.030	29.627	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.900	-0.947	30.786	0.011	0.011	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.035	-0.027	28.393	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.817	0.893	31.605	0.014	0.014	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.869	-0.950	31.329	-0.046	-0.046	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.049	-0.026	26.285	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.948	0.993	29.213	0.035	0.035	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.015	0.002	24.433	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.042	-0.014	28.440	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.014	0.007	23.689	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.955	0.982	27.993	0.061	0.061	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.023	0.024	27.424	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.856	0.937	28.294	0.068	0.068	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.895	0.930	27.097	0.121	0.121	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.938	0.979	25.544	0.108	0.108	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.896	-0.958	30.269	-0.067	-0.067	0.000	0.000	0.000	0.000
75	A	75	LYN	0	-0.017	0.020	29.522	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	HIS	0	0.004	0.006	28.163	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.026	0.001	23.395	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.965	0.989	26.107	0.092	0.092	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.039	0.016	22.245	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.006	-0.025	23.082	0.017	0.017	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.876	-0.933	24.899	-0.083	-0.083	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.881	-0.954	27.260	-0.057	-0.057	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.009	-0.004	22.335	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.945	-0.976	26.453	-0.051	-0.051	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.014	0.000	23.060	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.842	0.911	27.473	0.042	0.042	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.006	-0.039	22.577	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.006	-0.006	29.288	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.011	0.008	30.266	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.026	0.004	31.816	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.020	0.018	33.940	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.932	0.984	35.609	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.018	-0.004	31.179	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.860	-0.950	33.768	0.023	0.023	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.823	-0.910	32.777	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.985	0.999	32.205	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.073	-0.030	29.525	0.005	0.005	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.026	0.001	27.676	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.869	-0.919	27.473	0.008	0.008	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.022	-0.028	26.065	0.007	0.007	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.041	-0.026	23.529	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.038	0.020	22.565	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.963	0.996	22.935	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.001	0.007	19.978	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.058	-0.016	18.403	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.006	-0.017	18.019	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.972	-0.986	18.695	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.875	0.944	14.704	-0.186	-0.186	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.054	-0.029	13.721	0.028	0.028	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.005	0.029	13.350	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.045	0.011	10.486	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.020	0.005	12.337	-0.043	-0.043	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.016	-0.006	14.204	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.011	-0.013	12.444	0.016	0.016	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.016	-0.007	9.508	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.006	0.010	13.395	0.013	0.013	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.882	0.944	16.818	0.113	0.113	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.011	-0.009	15.381	0.022	0.022	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.062	-0.025	18.668	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.036	-0.025	20.616	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.005	0.020	23.339	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.014	-0.011	21.410	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.923	0.970	25.191	0.060	0.060	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.020	0.006	23.367	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.013	-0.001	27.899	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	TRP	0	-0.043	-0.055	28.695	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.868	-0.910	31.624	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.006	0.009	33.162	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.956	0.978	35.366	0.019	0.019	0.000	0.000	0.000	0.000
130	A	130	TRP	0	0.026	0.007	37.351	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.908	-0.956	38.687	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.933	-0.947	39.261	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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