FMO DATABASE

FMODB ID: 6N9VZ

Calculation Name: 2E4L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E4L

Chain ID: A

ChEMBL ID:

UniProt ID: Q8EE30

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	155
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1514306.504453
FMO2-HF: Nuclear repulsion	1452101.533077
FMO2-HF: Total energy	-62204.971375
FMO2-MP2: Total energy	-62382.852596

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:LEU)

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

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.
-7.235	0.0029999999999994	5.304	-3.366	-9.174	-0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : -0.001

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	LEU	0	-0.021	-0.007	3.691	-2.187	-0.319	-0.007	-0.902	-0.959	0.004
4	A	7	ILE	0	-0.028	-0.015	5.565	0.293	0.293	0.000	0.000	0.000	0.000
5	A	8	HIS	0	0.011	0.009	8.278	-0.090	-0.090	0.000	0.000	0.000	0.000
6	A	9	ILE	0	0.008	-0.005	10.570	0.045	0.045	0.000	0.000	0.000	0.000
7	A	10	PHE	0	0.007	0.013	13.512	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	11	THR	0	-0.014	-0.031	16.626	0.002	0.002	0.000	0.000	0.000	0.000
9	A	12	ASP	-1	-0.867	-0.951	19.401	-0.079	-0.079	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.004	-0.004	22.997	0.002	0.002	0.000	0.000	0.000	0.000
11	A	14	SER	0	0.049	0.036	25.467	0.002	0.002	0.000	0.000	0.000	0.000
12	A	15	CYS	0	-0.043	-0.044	29.252	0.001	0.001	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.012	0.048	32.311	0.000	0.000	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.011	-0.011	35.994	0.002	0.002	0.000	0.000	0.000	0.000
15	A	18	ASN	0	-0.058	-0.002	35.044	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	19	PRO	0	-0.020	-0.024	35.647	0.000	0.000	0.000	0.000	0.000	0.000
17	A	20	GLY	0	-0.007	-0.024	35.288	0.003	0.003	0.000	0.000	0.000	0.000
18	A	21	PRO	0	0.047	0.047	34.563	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.011	-0.007	30.832	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.044	0.009	28.034	0.005	0.005	0.000	0.000	0.000	0.000
21	A	24	TYR	0	0.008	0.000	21.411	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.028	0.021	23.077	0.011	0.011	0.000	0.000	0.000	0.000
23	A	26	ILE	0	-0.029	-0.025	16.675	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	27	VAL	0	0.046	0.025	17.462	0.018	0.018	0.000	0.000	0.000	0.000
25	A	28	MET	0	-0.054	-0.032	11.962	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	29	ASN	0	0.064	0.047	13.393	0.054	0.054	0.000	0.000	0.000	0.000
27	A	30	TYR	0	-0.004	-0.020	7.370	0.071	0.071	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.894	0.949	8.991	-0.601	-0.601	0.000	0.000	0.000	0.000
29	A	32	GLY	0	0.045	0.016	12.743	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	33	HIS	0	-0.039	-0.008	13.286	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	34	THR	0	0.057	0.012	15.470	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.862	0.936	15.161	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.793	-0.890	17.953	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	37	MET	0	-0.073	-0.038	17.474	0.011	0.011	0.000	0.000	0.000	0.000
35	A	38	SER	0	0.003	0.000	21.277	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.851	-0.907	24.134	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	40	GLY	0	0.025	0.013	26.384	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	41	PHE	0	-0.052	-0.041	25.703	0.000	0.000	0.000	0.000	0.000	0.000
39	A	42	SER	0	0.014	0.012	31.350	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.015	-0.014	34.073	0.000	0.000	0.000	0.000	0.000	0.000
41	A	44	THR	0	-0.012	-0.037	29.845	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	45	THR	0	0.017	0.002	30.653	0.000	0.000	0.000	0.000	0.000	0.000
43	A	46	ASN	0	0.056	0.015	28.632	0.000	0.000	0.000	0.000	0.000	0.000
44	A	47	ASN	0	0.022	0.003	27.261	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.688	0.813	25.677	0.064	0.064	0.000	0.000	0.000	0.000
46	A	49	MET	0	0.000	0.028	24.713	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.803	-0.872	23.354	-0.101	-0.101	0.000	0.000	0.000	0.000
48	A	51	LEU	0	-0.068	-0.035	20.974	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.009	-0.009	19.933	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.063	0.049	19.756	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	54	PRO	0	-0.009	-0.010	15.740	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	55	ILE	0	-0.037	-0.004	14.958	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	56	VAL	0	0.024	0.007	15.884	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	57	ALA	0	-0.027	-0.013	14.140	0.008	0.008	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.026	-0.034	9.888	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.864	-0.929	11.387	-0.152	-0.152	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.023	0.009	13.956	0.035	0.035	0.000	0.000	0.000	0.000
58	A	61	LEU	0	-0.117	-0.049	7.516	0.080	0.080	0.000	0.000	0.000	0.000
59	A	62	LYS	1	0.961	0.963	10.093	-0.192	-0.192	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.949	-0.956	4.981	1.346	1.346	0.000	0.000	0.000	0.000
61	A	64	PRO	0	0.047	0.022	2.879	-0.600	-0.038	0.104	-0.153	-0.514	0.000
62	A	65	CYS	0	-0.077	-0.040	2.476	-2.586	-0.168	1.161	-1.235	-2.344	-0.010
63	A	66	LYS	1	0.958	0.983	2.161	-0.654	-0.002	3.583	-0.569	-3.666	-0.002
64	A	67	ILE	0	-0.003	-0.005	3.650	-0.063	0.097	0.034	0.050	-0.244	0.000
65	A	68	ILE	0	0.001	0.017	7.284	0.002	0.002	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.006	0.001	10.417	0.034	0.034	0.000	0.000	0.000	0.000
67	A	70	THR	0	-0.039	-0.014	13.058	0.001	0.001	0.000	0.000	0.000	0.000
68	A	71	SER	0	0.008	-0.008	16.659	0.019	0.019	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.788	-0.907	19.636	-0.091	-0.091	0.000	0.000	0.000	0.000
70	A	73	SER	0	-0.049	-0.012	22.116	0.001	0.001	0.000	0.000	0.000	0.000
71	A	74	GLN	0	0.101	0.008	22.442	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	75	TYR	0	0.030	0.022	24.509	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	76	MET	0	0.027	0.019	17.642	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.901	0.970	19.675	0.140	0.140	0.000	0.000	0.000	0.000
75	A	78	GLN	0	0.011	0.005	20.764	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.002	-0.013	21.793	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	80	ILE	0	-0.036	-0.012	15.442	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	81	MET	0	-0.053	-0.027	17.984	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.055	-0.024	19.742	0.007	0.007	0.000	0.000	0.000	0.000
80	A	83	TRP	0	0.007	0.010	22.738	0.000	0.000	0.000	0.000	0.000	0.000
81	A	84	ILE	0	0.046	0.029	18.372	0.008	0.008	0.000	0.000	0.000	0.000
82	A	85	HIS	0	0.000	0.000	19.595	0.017	0.017	0.000	0.000	0.000	0.000
83	A	86	GLY	0	0.015	0.004	21.390	0.007	0.007	0.000	0.000	0.000	0.000
84	A	87	TRP	0	0.019	-0.017	23.628	0.007	0.007	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.848	0.943	16.790	0.260	0.260	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.932	0.969	23.506	0.157	0.157	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.913	0.966	26.076	0.105	0.105	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.051	0.031	27.552	0.006	0.006	0.000	0.000	0.000	0.000
89	A	92	TRP	0	-0.030	-0.037	20.878	0.005	0.005	0.000	0.000	0.000	0.000
90	A	93	MET	0	0.002	0.025	27.461	0.006	0.006	0.000	0.000	0.000	0.000
91	A	94	THR	0	-0.011	-0.008	30.495	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	95	SER	0	0.013	0.004	32.482	0.001	0.001	0.000	0.000	0.000	0.000
93	A	96	ASN	0	0.006	-0.014	34.981	0.002	0.002	0.000	0.000	0.000	0.000
94	A	97	ARG	1	0.905	0.956	35.345	0.066	0.066	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.045	0.035	35.356	0.001	0.001	0.000	0.000	0.000	0.000
96	A	99	PRO	0	0.051	0.011	31.290	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.018	0.006	26.688	0.003	0.003	0.000	0.000	0.000	0.000
98	A	101	LYS	1	0.967	0.981	29.742	0.066	0.066	0.000	0.000	0.000	0.000
99	A	102	ASN	0	0.044	0.015	26.693	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	103	VAL	0	0.013	0.018	25.657	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.793	-0.902	24.434	-0.097	-0.097	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.029	0.019	22.556	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	106	TRP	0	0.005	-0.006	20.861	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	107	LYS	1	0.918	0.968	19.825	0.095	0.095	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.864	0.919	18.759	0.087	0.087	0.000	0.000	0.000	0.000
106	A	109	LEU	0	0.003	0.017	15.590	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	110	ASP	-1	-0.855	-0.940	14.995	-0.314	-0.314	0.000	0.000	0.000	0.000
108	A	111	LYS	1	0.951	0.973	14.057	0.174	0.174	0.000	0.000	0.000	0.000
109	A	112	ALA	0	-0.003	0.001	12.789	-0.044	-0.044	0.000	0.000	0.000	0.000
110	A	113	ALA	0	0.030	-0.002	10.791	-0.083	-0.083	0.000	0.000	0.000	0.000
111	A	114	GLN	0	-0.090	-0.038	9.296	-0.121	-0.121	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.051	-0.012	8.193	-0.052	-0.052	0.000	0.000	0.000	0.000
113	A	116	HIS	0	0.014	0.021	4.751	-0.672	-0.527	-0.001	-0.003	-0.140	0.000
114	A	117	GLN	0	0.010	0.022	2.761	-1.339	0.065	0.431	-0.551	-1.283	-0.004
115	A	118	ILE	0	-0.023	-0.027	4.786	0.057	0.086	-0.001	-0.003	-0.024	0.000
116	A	119	ASP	-1	-0.867	-0.908	7.802	-0.267	-0.267	0.000	0.000	0.000	0.000
117	A	120	TRP	0	0.044	0.010	10.090	0.035	0.035	0.000	0.000	0.000	0.000
118	A	121	ARG	1	0.820	0.887	12.942	0.254	0.254	0.000	0.000	0.000	0.000
119	A	122	TRP	0	0.018	-0.012	16.342	0.004	0.004	0.000	0.000	0.000	0.000
120	A	123	VAL	0	0.023	0.003	19.984	0.002	0.002	0.000	0.000	0.000	0.000
121	A	124	LYS	1	0.912	0.955	21.853	0.128	0.128	0.000	0.000	0.000	0.000
122	A	125	GLY	0	0.029	0.016	25.165	0.004	0.004	0.000	0.000	0.000	0.000
123	A	126	HIS	0	0.035	0.031	26.292	0.001	0.001	0.000	0.000	0.000	0.000
124	A	127	ALA	0	-0.035	0.001	26.096	0.006	0.006	0.000	0.000	0.000	0.000
125	A	128	GLY	0	-0.029	-0.028	22.629	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	129	HIS	0	-0.002	0.015	17.916	0.013	0.013	0.000	0.000	0.000	0.000
127	A	130	ALA	0	0.061	0.024	21.826	0.000	0.000	0.000	0.000	0.000	0.000
128	A	131	GLU	-1	-0.829	-0.939	18.637	-0.049	-0.049	0.000	0.000	0.000	0.000
129	A	132	ASN	0	-0.057	-0.036	19.601	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.859	-0.921	22.450	-0.046	-0.046	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.829	0.917	23.078	0.014	0.014	0.000	0.000	0.000	0.000
132	A	135	CYS	0	-0.105	-0.043	21.066	0.000	0.000	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.823	-0.910	23.724	-0.046	-0.046	0.000	0.000	0.000	0.000
134	A	137	GLN	0	-0.012	-0.017	26.999	0.008	0.008	0.000	0.000	0.000	0.000
135	A	138	LEU	0	-0.066	-0.030	23.361	0.004	0.004	0.000	0.000	0.000	0.000
136	A	139	ALA	0	-0.007	0.000	25.680	0.002	0.002	0.000	0.000	0.000	0.000
137	A	140	ARG	1	0.867	0.945	27.376	0.038	0.038	0.000	0.000	0.000	0.000
138	A	141	ALA	0	0.018	0.014	30.179	0.003	0.003	0.000	0.000	0.000	0.000
139	A	142	ALA	0	-0.005	0.000	28.686	0.003	0.003	0.000	0.000	0.000	0.000
140	A	143	ALA	0	-0.079	-0.043	30.662	0.001	0.001	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.868	-0.957	32.494	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.039	0.005	33.950	0.002	0.002	0.000	0.000	0.000	0.000
143	A	146	ASN	0	-0.108	-0.052	35.860	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	PRO	0	0.028	0.042	32.684	0.002	0.002	0.000	0.000	0.000	0.000
145	A	148	THR	0	0.028	-0.012	34.630	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	149	GLN	0	-0.069	-0.034	27.525	0.000	0.000	0.000	0.000	0.000	0.000
147	A	150	ILE	0	0.006	-0.006	32.678	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.721	-0.810	28.940	-0.065	-0.065	0.000	0.000	0.000	0.000
149	A	152	THR	0	-0.029	-0.035	30.032	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	153	GLY	0	0.005	0.021	28.992	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	TYR	0	-0.050	-0.033	30.046	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	155	GLN	0	-0.031	-0.014	32.063	0.005	0.005	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.094	0.033	34.957	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.981	-0.971	38.315	-0.045	-0.045	0.000	0.000	0.000	0.000
155	A	158	SER	0	-0.056	-0.033	33.610	-0.005	-0.005	0.000	0.000	0.000	0.000

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