FMO DATABASE

FMODB ID: 72LVK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1087451.345795
FMO2-HF: Nuclear repulsion	1034856.859029
FMO2-HF: Total energy	-52594.486766
FMO2-MP2: Total energy	-52747.45405

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.
-1.064	1.105	-0.018	-1.022	-1.13	0.006

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 : -0.003 / q_NPA : -0.007

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	0.028	0.017	3.785	-1.677	0.492	-0.018	-1.022	-1.130	0.006
4	A	4	LYS	1	0.786	0.882	5.967	2.320	2.320	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.925	-0.966	9.152	-1.269	-1.269	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.042	-0.021	12.075	0.063	0.063	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.852	-0.902	15.612	-0.522	-0.522	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.032	-0.022	18.668	0.017	0.017	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.902	-0.944	21.585	-0.254	-0.254	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.068	-0.015	25.082	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.000	-0.009	28.110	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.007	-0.013	30.466	0.015	0.015	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.867	-0.933	31.601	-0.125	-0.125	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.045	0.031	29.729	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.049	-0.020	28.336	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.042	0.012	24.286	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.009	0.017	25.741	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.032	-0.029	20.739	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.912	0.948	19.611	0.520	0.520	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.013	-0.027	17.287	-0.067	-0.067	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.006	-0.018	15.086	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.037	-0.016	17.675	0.025	0.025	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.019	0.019	20.954	0.048	0.048	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.926	-0.950	21.822	-0.383	-0.383	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.028	-0.006	21.599	0.028	0.028	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.021	0.011	24.962	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.017	-0.002	23.694	0.008	0.008	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.012	-0.020	25.740	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.940	-0.976	27.536	-0.130	-0.130	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.837	0.914	31.076	0.139	0.139	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.018	-0.001	29.447	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.033	-0.018	25.791	0.009	0.009	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.044	0.008	26.808	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.076	0.025	22.836	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.027	-0.014	22.864	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.877	-0.913	24.457	-0.165	-0.165	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.050	0.013	21.731	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.008	0.021	18.153	-0.027	-0.027	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.013	-0.011	20.623	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.044	0.028	22.406	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.027	-0.002	17.392	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.017	-0.014	18.505	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.019	0.004	19.589	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.029	-0.028	19.874	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	CYS	0	-0.019	-0.001	15.027	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.010	-0.003	17.410	0.020	0.020	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.035	0.002	19.539	0.023	0.023	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.021	-0.007	16.741	0.021	0.021	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.779	-0.863	16.195	-0.230	-0.230	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.013	-0.023	18.946	0.029	0.029	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.013	0.016	22.159	0.019	0.019	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.029	0.006	18.281	0.046	0.046	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.030	-0.008	19.436	0.026	0.026	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.016	-0.009	22.780	0.021	0.021	0.000	0.000	0.000	0.000
55	A	55	LYS	1	1.008	1.017	24.156	0.180	0.180	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.909	0.958	21.548	0.045	0.045	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.768	0.885	25.183	0.065	0.065	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.908	0.952	27.939	0.067	0.067	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.006	0.016	29.612	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.878	-0.938	30.769	-0.080	-0.080	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.044	-0.033	28.360	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.816	0.893	31.594	0.080	0.080	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.857	-0.949	31.348	-0.145	-0.145	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.039	-0.023	26.071	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.919	0.986	29.214	0.101	0.101	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.011	-0.001	24.466	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.035	-0.009	28.449	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.006	0.005	23.689	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.870	0.928	28.094	0.076	0.076	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.027	0.026	27.537	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.801	0.891	28.380	0.067	0.067	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.888	0.928	26.856	0.131	0.131	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.909	0.966	25.249	0.057	0.057	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.913	-0.963	30.372	-0.053	-0.053	0.000	0.000	0.000	0.000
75	A	75	LYN	0	-0.005	0.009	29.389	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.014	0.002	28.221	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.030	0.004	23.434	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.969	0.992	26.148	0.085	0.085	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.036	0.015	22.253	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.004	-0.016	23.260	0.016	0.016	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.816	-0.889	24.840	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.812	-0.896	27.077	-0.041	-0.041	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.010	0.006	22.269	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.820	-0.900	26.375	-0.056	-0.056	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.031	0.009	22.905	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.848	0.917	27.384	0.079	0.079	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.007	-0.027	22.560	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.002	-0.012	29.295	0.013	0.013	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.002	0.014	30.208	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.012	-0.002	31.814	0.009	0.009	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.025	0.024	33.933	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.829	0.940	35.645	0.068	0.068	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.006	-0.014	31.115	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.789	-0.895	33.683	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.842	-0.927	32.769	-0.029	-0.029	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.943	0.968	32.201	0.019	0.019	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.043	-0.013	29.522	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.027	0.008	27.613	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.813	-0.872	27.471	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.002	-0.020	26.140	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.047	-0.023	23.522	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.033	0.015	22.563	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.882	0.944	22.940	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.005	0.001	20.042	0.010	0.010	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.070	-0.041	18.404	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.001	-0.024	18.015	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.971	-0.982	18.674	0.043	0.043	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.873	0.944	14.438	-0.175	-0.175	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.046	-0.028	13.695	0.047	0.047	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.002	0.031	13.354	-0.073	-0.073	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.043	0.011	10.459	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.021	0.004	12.230	0.010	0.010	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.018	-0.005	14.296	0.034	0.034	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.014	-0.006	12.350	0.038	0.038	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.015	-0.005	9.779	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.003	0.005	13.226	0.022	0.022	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.890	0.941	16.879	0.035	0.035	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.008	-0.004	15.283	0.015	0.015	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.063	-0.026	18.591	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.044	-0.038	20.651	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.003	0.020	23.216	0.017	0.017	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.010	-0.013	21.294	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.820	0.909	25.056	0.059	0.059	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.019	0.007	23.197	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.022	-0.007	27.782	0.010	0.010	0.000	0.000	0.000	0.000
126	A	126	TRP	0	-0.017	-0.037	28.622	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.823	-0.894	31.630	-0.054	-0.054	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.006	0.009	33.104	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.874	0.941	35.365	0.067	0.067	0.000	0.000	0.000	0.000
130	A	130	TRP	0	0.011	-0.006	37.462	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.887	-0.938	38.690	-0.080	-0.080	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.806	-0.893	39.250	-0.059	-0.059	0.000	0.000	0.000	0.000

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