FMO DATABASE

FMODB ID: R9RG8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1515447.246562
FMO2-HF: Nuclear repulsion	1453239.810907
FMO2-HF: Total energy	-62207.435656
FMO2-MP2: Total energy	-62385.161079

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.
-9.681	-0.764	6.067	-4.479	-10.503	-0.035

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 : 0.002 / q_NPA : -0.006

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	-0.007	0.000	3.792	-2.092	-0.635	-0.002	-0.677	-0.779	0.003
4	A	7	ILE	0	-0.049	-0.027	5.742	0.370	0.370	0.000	0.000	0.000	0.000
5	A	8	HIS	0	0.015	0.016	8.122	-0.113	-0.113	0.000	0.000	0.000	0.000
6	A	9	ILE	0	0.003	-0.006	10.629	0.038	0.038	0.000	0.000	0.000	0.000
7	A	10	PHE	0	-0.014	0.006	13.471	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	11	THR	0	-0.007	-0.030	16.505	0.004	0.004	0.000	0.000	0.000	0.000
9	A	12	ASP	-1	-0.832	-0.930	19.276	-0.107	-0.107	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.035	-0.026	22.831	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	14	SER	0	0.037	0.030	25.209	0.003	0.003	0.000	0.000	0.000	0.000
12	A	15	CYS	0	-0.041	-0.026	28.981	0.002	0.002	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.005	0.019	32.033	0.000	0.000	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.011	-0.008	35.319	0.004	0.004	0.000	0.000	0.000	0.000
15	A	18	ASN	0	-0.067	-0.019	34.867	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	19	PRO	0	0.007	0.002	35.307	0.001	0.001	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.017	-0.005	35.169	0.004	0.004	0.000	0.000	0.000	0.000
18	A	21	PRO	0	0.038	0.040	34.592	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.008	-0.010	31.068	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.050	0.012	28.050	0.004	0.004	0.000	0.000	0.000	0.000
21	A	24	TYR	0	-0.087	-0.066	21.526	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.038	0.021	23.304	0.011	0.011	0.000	0.000	0.000	0.000
23	A	26	ILE	0	-0.050	-0.033	16.983	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	27	VAL	0	0.054	0.030	17.916	0.020	0.020	0.000	0.000	0.000	0.000
25	A	28	MET	0	-0.022	-0.002	12.297	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	29	ASN	0	0.032	0.025	13.179	0.056	0.056	0.000	0.000	0.000	0.000
27	A	30	TYR	0	0.010	-0.016	7.741	0.033	0.033	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.903	0.946	9.403	-0.526	-0.526	0.000	0.000	0.000	0.000
29	A	32	GLY	0	0.040	0.029	12.813	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	33	HIS	0	-0.033	0.001	13.921	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	34	THR	0	0.043	-0.002	15.466	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.813	0.899	15.090	0.101	0.101	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.751	-0.846	18.043	-0.067	-0.067	0.000	0.000	0.000	0.000
34	A	37	MET	0	-0.054	-0.030	18.200	0.003	0.003	0.000	0.000	0.000	0.000
35	A	38	SER	0	0.035	0.020	21.625	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.827	-0.883	24.710	-0.059	-0.059	0.000	0.000	0.000	0.000
37	A	40	GLY	0	0.057	0.016	26.533	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	41	PHE	0	-0.056	-0.038	25.960	0.002	0.002	0.000	0.000	0.000	0.000
39	A	42	SER	0	0.040	0.023	31.669	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.051	-0.026	34.401	0.001	0.001	0.000	0.000	0.000	0.000
41	A	44	THR	0	-0.010	-0.035	29.640	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	45	THR	0	0.027	-0.003	30.526	0.001	0.001	0.000	0.000	0.000	0.000
43	A	46	ASN	0	0.016	-0.014	27.757	0.001	0.001	0.000	0.000	0.000	0.000
44	A	47	ASN	0	-0.023	-0.026	26.321	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.694	0.806	25.152	0.088	0.088	0.000	0.000	0.000	0.000
46	A	49	MET	0	-0.003	0.032	24.313	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.792	-0.857	22.785	-0.132	-0.132	0.000	0.000	0.000	0.000
48	A	51	LEU	0	-0.037	-0.014	20.128	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.011	-0.014	19.324	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.071	0.049	19.812	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	54	PRO	0	-0.008	-0.012	14.966	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	55	ILE	0	-0.037	-0.006	14.799	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	56	VAL	0	0.015	0.005	15.691	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	57	ALA	0	-0.016	-0.005	14.463	0.007	0.007	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.028	-0.021	9.496	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.850	-0.917	11.296	-0.225	-0.225	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.011	0.015	13.901	0.042	0.042	0.000	0.000	0.000	0.000
58	A	61	LEU	0	-0.090	-0.044	7.609	0.068	0.068	0.000	0.000	0.000	0.000
59	A	62	LYS	1	0.926	0.954	9.277	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.795	-0.877	4.878	0.585	0.585	0.000	0.000	0.000	0.000
61	A	64	PRO	0	0.045	0.030	2.862	-1.055	-0.115	0.206	-0.273	-0.872	-0.001
62	A	65	CYS	0	-0.087	-0.042	2.660	-3.678	-0.263	1.955	-2.109	-3.261	-0.024
63	A	66	LYS	1	0.947	0.974	2.327	-1.628	0.235	2.809	-1.000	-3.672	-0.013
64	A	67	ILE	0	-0.012	-0.008	3.514	0.221	0.292	0.043	0.113	-0.227	0.000
65	A	68	ILE	0	0.019	0.023	7.056	0.062	0.062	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.021	0.000	10.283	0.045	0.045	0.000	0.000	0.000	0.000
67	A	70	THR	0	-0.015	-0.004	12.358	0.018	0.018	0.000	0.000	0.000	0.000
68	A	71	SER	0	0.004	-0.009	16.087	0.017	0.017	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.769	-0.887	18.938	-0.121	-0.121	0.000	0.000	0.000	0.000
70	A	73	SER	0	-0.022	-0.036	21.342	0.003	0.003	0.000	0.000	0.000	0.000
71	A	74	GLN	0	0.061	0.008	21.742	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	75	TYR	0	0.030	0.029	23.821	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	76	MET	0	0.030	0.014	17.348	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.882	0.946	19.047	0.151	0.151	0.000	0.000	0.000	0.000
75	A	78	GLN	0	0.018	0.016	20.076	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.010	-0.009	20.957	0.001	0.001	0.000	0.000	0.000	0.000
77	A	80	ILE	0	-0.031	-0.014	14.670	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	81	MET	0	-0.042	-0.014	17.631	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.057	-0.014	19.308	0.013	0.013	0.000	0.000	0.000	0.000
80	A	83	TRP	0	0.020	0.007	22.191	0.000	0.000	0.000	0.000	0.000	0.000
81	A	84	ILE	0	0.031	0.017	17.949	0.011	0.011	0.000	0.000	0.000	0.000
82	A	85	HIS	0	0.028	0.032	18.770	0.018	0.018	0.000	0.000	0.000	0.000
83	A	86	GLY	0	0.012	0.005	20.974	0.009	0.009	0.000	0.000	0.000	0.000
84	A	87	TRP	0	0.034	-0.008	22.931	0.005	0.005	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.836	0.925	15.899	0.293	0.293	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.889	0.942	22.566	0.167	0.167	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.902	0.952	25.344	0.113	0.113	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.043	0.032	26.584	0.006	0.006	0.000	0.000	0.000	0.000
89	A	92	TRP	0	-0.023	-0.041	19.506	0.005	0.005	0.000	0.000	0.000	0.000
90	A	93	MET	0	-0.007	0.022	26.577	0.005	0.005	0.000	0.000	0.000	0.000
91	A	94	THR	0	-0.023	-0.023	29.477	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	95	SER	0	0.014	-0.009	31.791	0.001	0.001	0.000	0.000	0.000	0.000
93	A	96	ASN	0	-0.003	-0.002	34.435	0.001	0.001	0.000	0.000	0.000	0.000
94	A	97	ARG	1	0.918	0.958	34.547	0.071	0.071	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.092	0.069	34.697	0.002	0.002	0.000	0.000	0.000	0.000
96	A	99	PRO	0	0.033	-0.007	30.398	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.041	-0.002	25.865	0.003	0.003	0.000	0.000	0.000	0.000
98	A	101	LYS	1	0.953	0.969	28.791	0.081	0.081	0.000	0.000	0.000	0.000
99	A	102	ASN	0	0.065	0.026	25.773	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	103	VAL	0	-0.010	-0.008	24.820	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.787	-0.883	23.702	-0.123	-0.123	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.011	0.022	22.011	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	106	TRP	0	-0.009	-0.007	20.219	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	107	LYS	1	0.911	0.969	18.969	0.111	0.111	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.903	0.944	17.939	0.132	0.132	0.000	0.000	0.000	0.000
106	A	109	LEU	0	0.028	0.017	15.088	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	110	ASP	-1	-0.827	-0.910	14.321	-0.346	-0.346	0.000	0.000	0.000	0.000
108	A	111	LYS	1	0.921	0.958	13.338	0.194	0.194	0.000	0.000	0.000	0.000
109	A	112	ALA	0	-0.017	-0.009	12.070	-0.046	-0.046	0.000	0.000	0.000	0.000
110	A	113	ALA	0	0.015	-0.006	10.039	-0.107	-0.107	0.000	0.000	0.000	0.000
111	A	114	GLN	0	-0.117	-0.063	8.763	-0.091	-0.091	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.034	-0.002	7.265	-0.041	-0.041	0.000	0.000	0.000	0.000
113	A	116	HIS	0	0.044	0.019	4.086	-0.930	-0.715	0.000	-0.016	-0.198	0.000
114	A	117	GLN	0	0.002	0.003	2.464	-0.731	0.177	1.055	-0.517	-1.446	0.000
115	A	118	ILE	0	-0.023	-0.011	4.031	-0.087	-0.039	0.001	0.000	-0.048	0.000
116	A	119	ASP	-1	-0.837	-0.871	7.359	-0.325	-0.325	0.000	0.000	0.000	0.000
117	A	120	TRP	0	0.044	0.000	9.703	0.038	0.038	0.000	0.000	0.000	0.000
118	A	121	ARG	1	0.782	0.852	12.477	0.347	0.347	0.000	0.000	0.000	0.000
119	A	122	TRP	0	0.038	0.000	15.768	0.006	0.006	0.000	0.000	0.000	0.000
120	A	123	VAL	0	0.008	0.009	19.401	0.004	0.004	0.000	0.000	0.000	0.000
121	A	124	LYS	1	0.903	0.952	21.549	0.152	0.152	0.000	0.000	0.000	0.000
122	A	125	GLY	0	0.027	0.030	25.102	0.007	0.007	0.000	0.000	0.000	0.000
123	A	126	HIS	0	0.004	-0.005	25.598	0.009	0.009	0.000	0.000	0.000	0.000
124	A	127	ALA	0	-0.031	-0.012	26.018	0.003	0.003	0.000	0.000	0.000	0.000
125	A	128	GLY	0	-0.011	-0.022	22.602	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	129	HIS	0	-0.017	0.000	18.612	0.016	0.016	0.000	0.000	0.000	0.000
127	A	130	ALA	0	0.058	0.025	21.998	0.001	0.001	0.000	0.000	0.000	0.000
128	A	131	GLU	-1	-0.804	-0.913	18.426	-0.096	-0.096	0.000	0.000	0.000	0.000
129	A	132	ASN	0	-0.034	-0.017	19.829	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.857	-0.929	22.540	-0.076	-0.076	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.755	0.853	23.042	0.048	0.048	0.000	0.000	0.000	0.000
132	A	135	CYS	0	-0.079	-0.038	20.841	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	136	ASP	-1	-0.833	-0.914	23.555	-0.066	-0.066	0.000	0.000	0.000	0.000
134	A	137	GLN	0	0.022	0.006	27.075	0.008	0.008	0.000	0.000	0.000	0.000
135	A	138	LEU	0	-0.078	-0.023	23.003	0.004	0.004	0.000	0.000	0.000	0.000
136	A	139	ALA	0	0.004	0.002	25.528	0.003	0.003	0.000	0.000	0.000	0.000
137	A	140	ARG	1	0.814	0.907	27.288	0.060	0.060	0.000	0.000	0.000	0.000
138	A	141	ALA	0	0.026	0.015	30.191	0.003	0.003	0.000	0.000	0.000	0.000
139	A	142	ALA	0	-0.027	-0.014	28.438	0.004	0.004	0.000	0.000	0.000	0.000
140	A	143	ALA	0	-0.047	-0.018	30.507	0.002	0.002	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.835	-0.929	32.518	-0.043	-0.043	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.056	-0.013	33.844	0.004	0.004	0.000	0.000	0.000	0.000
143	A	146	ASN	0	-0.080	-0.037	35.834	0.002	0.002	0.000	0.000	0.000	0.000
144	A	147	PRO	0	0.001	0.034	32.660	0.003	0.003	0.000	0.000	0.000	0.000
145	A	148	THR	0	0.044	-0.010	34.624	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	149	GLN	0	-0.065	-0.027	27.842	0.002	0.002	0.000	0.000	0.000	0.000
147	A	150	ILE	0	0.027	0.013	32.855	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.704	-0.798	28.936	-0.092	-0.092	0.000	0.000	0.000	0.000
149	A	152	THR	0	-0.040	-0.030	29.547	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	153	GLY	0	-0.004	0.010	28.711	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	TYR	0	-0.052	-0.044	29.784	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	155	GLN	0	-0.045	-0.020	30.714	0.007	0.007	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.063	0.019	34.401	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.947	-0.959	37.378	-0.056	-0.056	0.000	0.000	0.000	0.000
155	A	158	SER	0	-0.027	0.008	32.020	-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)