FMO DATABASE

FMODB ID: Z652N

Calculation Name: 1EW3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EW3

Chain ID: A

ChEMBL ID:

UniProt ID: Q95182

Base Structure: X-ray

Registration Date: 2023-09-19

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	158
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1748272.438571
FMO2-HF: Nuclear repulsion	1682945.354132
FMO2-HF: Total energy	-65327.084438
FMO2-MP2: Total energy	-65519.34215

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:23:VAL)

Summations of interaction energy for fragment #1(A:23:VAL)

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.
-19.046	-15.744	12.632	-7.627	-8.304	-0.071

Interaction energy analysis for fragmet #1(A:23:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.055 / q_NPA : -0.037

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	25	ILE	0	-0.010	0.001	3.862	0.390	2.183	-0.008	-0.747	-1.038	0.001
4	A	26	ARG	1	0.884	0.947	5.955	0.819	0.873	-0.001	-0.005	-0.048	0.000
5	A	27	ASN	0	0.048	0.020	9.410	0.181	0.181	0.000	0.000	0.000	0.000
6	A	28	PHE	0	0.028	0.015	12.491	-0.052	-0.052	0.000	0.000	0.000	0.000
7	A	29	ASP	-1	-0.847	-0.897	13.876	-0.089	-0.089	0.000	0.000	0.000	0.000
8	A	30	ILE	0	0.031	-0.002	16.636	0.007	0.007	0.000	0.000	0.000	0.000
9	A	31	SER	0	-0.084	-0.052	19.342	0.008	0.008	0.000	0.000	0.000	0.000
10	A	32	LYS	1	0.777	0.874	13.370	0.166	0.166	0.000	0.000	0.000	0.000
11	A	33	ILE	0	-0.008	-0.002	17.394	0.009	0.009	0.000	0.000	0.000	0.000
12	A	34	SER	0	-0.035	0.005	19.114	0.013	0.013	0.000	0.000	0.000	0.000
13	A	35	GLY	0	0.045	0.028	21.530	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	36	GLU	-1	-0.790	-0.877	22.462	0.053	0.053	0.000	0.000	0.000	0.000
15	A	37	TRP	0	-0.087	-0.033	13.899	0.007	0.007	0.000	0.000	0.000	0.000
16	A	38	TYR	0	-0.018	-0.010	18.169	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	39	SER	0	0.034	0.018	17.276	0.030	0.030	0.000	0.000	0.000	0.000
18	A	40	ILE	0	-0.048	-0.008	13.342	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	41	PHE	0	-0.011	-0.022	11.429	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	42	LEU	0	0.020	0.029	16.047	0.000	0.000	0.000	0.000	0.000	0.000
21	A	43	ALA	0	-0.001	-0.013	15.370	0.003	0.003	0.000	0.000	0.000	0.000
22	A	44	SER	0	0.006	-0.010	17.451	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	45	ASP	-1	-0.792	-0.889	19.654	0.201	0.201	0.000	0.000	0.000	0.000
24	A	46	VAL	0	-0.024	-0.010	21.382	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	47	LYS	1	0.864	0.959	21.749	-0.167	-0.167	0.000	0.000	0.000	0.000
26	A	48	GLU	-1	-0.770	-0.836	24.270	0.100	0.100	0.000	0.000	0.000	0.000
27	A	49	LYS	1	0.859	0.927	24.578	-0.119	-0.119	0.000	0.000	0.000	0.000
28	A	50	ILE	0	-0.038	-0.005	20.372	0.002	0.002	0.000	0.000	0.000	0.000
29	A	51	GLU	-1	-0.863	-0.934	24.385	0.134	0.134	0.000	0.000	0.000	0.000
30	A	52	GLU	-1	-0.818	-0.906	26.928	0.096	0.096	0.000	0.000	0.000	0.000
31	A	53	ASN	0	-0.008	-0.013	29.881	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	54	GLY	0	-0.001	0.027	28.038	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	55	SER	0	-0.037	-0.052	28.059	0.005	0.005	0.000	0.000	0.000	0.000
34	A	56	MET	0	-0.006	0.014	22.953	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	57	ARG	1	0.776	0.869	23.344	-0.105	-0.105	0.000	0.000	0.000	0.000
36	A	58	VAL	0	-0.023	0.009	22.676	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	59	PHE	0	-0.004	-0.030	22.319	0.021	0.021	0.000	0.000	0.000	0.000
38	A	60	VAL	0	-0.026	0.011	19.170	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	61	ASP	-1	-0.759	-0.856	22.447	0.056	0.056	0.000	0.000	0.000	0.000
40	A	62	VAL	0	0.018	-0.001	23.498	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	63	ILE	0	0.007	0.018	19.325	0.003	0.003	0.000	0.000	0.000	0.000
42	A	64	ARG	1	0.881	0.931	23.486	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	65	ALA	0	0.045	0.024	24.870	0.006	0.006	0.000	0.000	0.000	0.000
44	A	66	LEU	0	-0.052	-0.026	26.182	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	67	ASP	-1	-0.914	-0.963	29.145	0.001	0.001	0.000	0.000	0.000	0.000
46	A	68	ASN	0	-0.052	-0.026	30.694	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	69	SER	0	-0.063	-0.029	26.160	0.002	0.002	0.000	0.000	0.000	0.000
48	A	70	SER	0	0.030	-0.011	25.766	0.003	0.003	0.000	0.000	0.000	0.000
49	A	71	LEU	0	-0.050	-0.020	21.208	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	72	TYR	0	-0.051	-0.070	25.446	0.002	0.002	0.000	0.000	0.000	0.000
51	A	73	ALA	0	0.022	0.009	23.403	0.000	0.000	0.000	0.000	0.000	0.000
52	A	74	GLU	-1	-0.837	-0.876	25.381	0.044	0.044	0.000	0.000	0.000	0.000
53	A	75	TYR	0	0.022	-0.009	21.094	0.001	0.001	0.000	0.000	0.000	0.000
54	A	76	GLN	0	-0.007	-0.017	26.447	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	77	THR	0	-0.048	-0.041	26.744	0.010	0.010	0.000	0.000	0.000	0.000
56	A	78	LYS	1	0.846	0.904	28.799	-0.078	-0.078	0.000	0.000	0.000	0.000
57	A	79	VAL	0	0.014	0.019	31.238	0.004	0.004	0.000	0.000	0.000	0.000
58	A	80	ASN	0	-0.047	-0.038	34.274	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	81	GLY	0	-0.008	0.002	34.582	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	82	GLU	-1	-0.948	-0.973	35.086	0.044	0.044	0.000	0.000	0.000	0.000
61	A	83	CYS	0	-0.059	-0.021	25.588	0.004	0.004	0.000	0.000	0.000	0.000
62	A	84	THR	0	-0.015	-0.007	32.262	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	85	GLU	-1	-0.835	-0.925	30.548	0.057	0.057	0.000	0.000	0.000	0.000
64	A	86	PHE	0	-0.051	-0.019	28.129	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	87	PRO	0	0.009	0.018	29.364	0.005	0.005	0.000	0.000	0.000	0.000
66	A	88	MET	0	-0.024	-0.005	25.373	0.003	0.003	0.000	0.000	0.000	0.000
67	A	89	VAL	0	-0.008	-0.016	27.648	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	90	PHE	0	-0.023	-0.014	22.017	0.006	0.006	0.000	0.000	0.000	0.000
69	A	91	ASP	-1	-0.838	-0.891	25.650	0.043	0.043	0.000	0.000	0.000	0.000
70	A	92	LYS	1	0.826	0.908	22.904	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	93	THR	0	-0.060	-0.032	22.566	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	94	GLU	-1	-0.944	-0.988	25.072	0.015	0.015	0.000	0.000	0.000	0.000
73	A	95	GLU	-1	-0.783	-0.875	17.798	0.014	0.014	0.000	0.000	0.000	0.000
74	A	96	ASP	-1	-0.873	-0.931	19.046	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	97	GLY	0	-0.010	-0.008	16.651	0.003	0.003	0.000	0.000	0.000	0.000
76	A	98	VAL	0	-0.056	-0.022	17.502	0.034	0.034	0.000	0.000	0.000	0.000
77	A	99	TYR	0	0.007	0.017	19.426	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	100	SER	0	-0.036	-0.014	22.002	0.011	0.011	0.000	0.000	0.000	0.000
79	A	101	LEU	0	0.038	0.012	24.087	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	102	ASN	0	-0.022	-0.006	26.370	0.004	0.004	0.000	0.000	0.000	0.000
81	A	103	TYR	0	0.024	-0.016	26.954	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	104	ASP	-1	-0.777	-0.853	28.096	0.114	0.114	0.000	0.000	0.000	0.000
83	A	105	GLY	0	0.033	0.039	29.417	0.004	0.004	0.000	0.000	0.000	0.000
84	A	106	TYR	0	0.002	-0.001	27.179	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	107	ASN	0	-0.008	-0.025	23.429	0.015	0.015	0.000	0.000	0.000	0.000
86	A	108	VAL	0	-0.015	-0.003	21.078	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	109	PHE	0	0.011	0.004	17.709	0.017	0.017	0.000	0.000	0.000	0.000
88	A	110	ARG	1	0.801	0.889	12.861	-0.116	-0.116	0.000	0.000	0.000	0.000
89	A	111	ILE	0	0.015	0.012	14.627	0.059	0.059	0.000	0.000	0.000	0.000
90	A	112	SER	0	-0.034	-0.028	9.989	-0.082	-0.082	0.000	0.000	0.000	0.000
91	A	113	GLU	-1	-0.829	-0.897	9.084	-0.153	-0.153	0.000	0.000	0.000	0.000
92	A	114	PHE	0	0.008	-0.013	5.223	0.714	0.714	0.000	0.000	0.000	0.000
93	A	115	GLU	-1	-0.851	-0.918	1.835	-16.320	-18.484	10.700	-4.780	-3.755	-0.061
94	A	116	ASN	0	-0.010	-0.014	4.523	-0.324	-0.254	-0.001	-0.009	-0.059	0.000
95	A	117	ASP	-1	-0.790	-0.892	8.333	0.003	0.003	0.000	0.000	0.000	0.000
96	A	118	GLU	-1	-0.927	-0.955	11.532	-0.071	-0.071	0.000	0.000	0.000	0.000
97	A	119	HIS	0	-0.076	-0.054	8.753	0.087	0.087	0.000	0.000	0.000	0.000
98	A	120	ILE	0	0.000	0.002	10.395	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	121	ILE	0	-0.054	-0.011	8.182	0.087	0.087	0.000	0.000	0.000	0.000
100	A	122	LEU	0	0.019	0.012	10.985	-0.099	-0.099	0.000	0.000	0.000	0.000
101	A	123	TYR	0	-0.075	-0.061	12.599	0.046	0.046	0.000	0.000	0.000	0.000
102	A	124	LEU	0	0.017	0.002	14.474	-0.041	-0.041	0.000	0.000	0.000	0.000
103	A	125	VAL	0	-0.024	-0.006	18.270	0.014	0.014	0.000	0.000	0.000	0.000
104	A	126	ASN	0	0.004	-0.012	21.010	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	127	PHE	0	-0.056	-0.049	22.863	0.001	0.001	0.000	0.000	0.000	0.000
106	A	128	ASP	-1	-0.795	-0.898	27.354	0.075	0.075	0.000	0.000	0.000	0.000
107	A	129	LYS	1	0.732	0.846	29.892	-0.062	-0.062	0.000	0.000	0.000	0.000
108	A	130	ASP	-1	-0.858	-0.910	32.580	0.067	0.067	0.000	0.000	0.000	0.000
109	A	131	ARG	1	0.721	0.814	28.346	-0.101	-0.101	0.000	0.000	0.000	0.000
110	A	132	PRO	0	0.023	0.039	25.710	0.004	0.004	0.000	0.000	0.000	0.000
111	A	133	PHE	0	-0.037	-0.026	22.320	0.001	0.001	0.000	0.000	0.000	0.000
112	A	134	GLN	0	0.016	0.024	17.336	0.017	0.017	0.000	0.000	0.000	0.000
113	A	135	LEU	0	0.003	0.005	18.425	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	136	PHE	0	-0.017	-0.015	10.756	0.024	0.024	0.000	0.000	0.000	0.000
115	A	137	GLU	-1	-0.797	-0.877	14.981	0.181	0.181	0.000	0.000	0.000	0.000
116	A	138	PHE	0	-0.018	-0.014	7.987	0.043	0.043	0.000	0.000	0.000	0.000
117	A	139	TYR	0	-0.042	-0.053	13.102	-0.075	-0.075	0.000	0.000	0.000	0.000
118	A	140	ALA	0	0.027	0.012	12.838	0.066	0.066	0.000	0.000	0.000	0.000
119	A	141	ARG	1	0.836	0.901	14.449	-0.050	-0.050	0.000	0.000	0.000	0.000
120	A	142	GLU	-1	-0.864	-0.923	15.946	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	143	PRO	0	-0.001	-0.002	17.226	0.035	0.035	0.000	0.000	0.000	0.000
122	A	144	ASP	-1	-0.815	-0.906	16.096	0.173	0.173	0.000	0.000	0.000	0.000
123	A	145	VAL	0	0.008	0.008	11.272	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	146	SER	0	-0.016	-0.033	10.131	0.039	0.039	0.000	0.000	0.000	0.000
125	A	147	PRO	0	0.022	-0.010	10.654	0.073	0.073	0.000	0.000	0.000	0.000
126	A	148	GLU	-1	-0.831	-0.897	7.188	-0.125	-0.125	0.000	0.000	0.000	0.000
127	A	149	ILE	0	0.011	0.018	5.688	0.125	0.125	0.000	0.000	0.000	0.000
128	A	150	LYS	1	0.786	0.888	7.266	0.133	0.133	0.000	0.000	0.000	0.000
129	A	151	GLU	-1	-0.911	-0.967	8.981	0.414	0.414	0.000	0.000	0.000	0.000
130	A	152	GLU	-1	-0.795	-0.876	2.227	-1.743	1.044	1.791	-1.869	-2.710	-0.013
131	A	153	PHE	0	0.040	0.022	5.612	0.325	0.325	0.000	0.000	0.000	0.000
132	A	154	VAL	0	0.024	0.015	8.071	-0.110	-0.110	0.000	0.000	0.000	0.000
133	A	155	LYS	1	0.717	0.842	2.854	-2.145	-1.612	0.141	-0.174	-0.499	0.002
134	A	156	ILE	0	-0.008	-0.012	3.380	-0.480	-0.251	0.010	-0.043	-0.195	0.000
135	A	157	VAL	0	0.002	0.009	7.596	-0.166	-0.166	0.000	0.000	0.000	0.000
136	A	158	GLN	0	0.027	0.007	10.984	-0.148	-0.148	0.000	0.000	0.000	0.000
137	A	159	LYS	1	0.894	0.960	7.900	-0.599	-0.599	0.000	0.000	0.000	0.000
138	A	160	ARG	1	0.828	0.907	11.287	-0.338	-0.338	0.000	0.000	0.000	0.000
139	A	161	GLY	0	-0.021	-0.011	13.528	-0.046	-0.046	0.000	0.000	0.000	0.000
140	A	162	ILE	0	-0.038	-0.003	15.258	-0.034	-0.034	0.000	0.000	0.000	0.000
141	A	163	VAL	0	0.013	0.002	15.568	0.038	0.038	0.000	0.000	0.000	0.000
142	A	164	LYS	1	0.965	0.971	13.285	-0.314	-0.314	0.000	0.000	0.000	0.000
143	A	165	GLU	-1	-0.872	-0.945	17.639	0.196	0.196	0.000	0.000	0.000	0.000
144	A	166	ASN	0	-0.087	-0.058	19.455	-0.027	-0.027	0.000	0.000	0.000	0.000
145	A	167	ILE	0	0.001	0.002	13.803	0.020	0.020	0.000	0.000	0.000	0.000
146	A	168	ILE	0	-0.014	-0.005	17.925	-0.029	-0.029	0.000	0.000	0.000	0.000
147	A	169	ASP	-1	-0.753	-0.848	17.082	0.231	0.231	0.000	0.000	0.000	0.000
148	A	170	LEU	0	0.022	0.005	18.012	-0.032	-0.032	0.000	0.000	0.000	0.000
149	A	171	THR	0	-0.070	-0.050	16.954	-0.031	-0.031	0.000	0.000	0.000	0.000
150	A	172	LYS	1	0.755	0.881	18.457	-0.150	-0.150	0.000	0.000	0.000	0.000
151	A	173	ILE	0	-0.010	0.004	22.663	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	174	ASP	-1	-0.819	-0.910	24.980	0.069	0.069	0.000	0.000	0.000	0.000
153	A	175	ARG	1	0.798	0.897	19.142	-0.136	-0.136	0.000	0.000	0.000	0.000
154	A	177	PHE	0	0.025	-0.007	22.253	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	178	GLN	0	-0.050	-0.029	28.351	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	179	LEU	0	-0.040	-0.008	31.104	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	180	ARG	1	0.756	0.884	22.798	-0.075	-0.075	0.000	0.000	0.000	0.000
158	A	181	GLY	0	-0.088	-0.040	29.244	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:VAL)