FMO DATABASE

FMODB ID: 6NV3Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1745682.342251
FMO2-HF: Nuclear repulsion	1680356.222941
FMO2-HF: Total energy	-65326.119309
FMO2-MP2: Total energy	-65518.392254

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.
-16.685	-13.993	10.34	-6.315	-6.716	-0.07

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 : -0.080 / q_NPA : -0.050

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	0.012	0.018	3.734	0.258	2.204	-0.015	-0.755	-1.175	0.000
4	A	26	ARG	1	0.886	0.952	6.089	1.074	1.074	0.000	0.000	0.000	0.000
5	A	27	ASN	0	0.035	0.008	9.487	0.153	0.153	0.000	0.000	0.000	0.000
6	A	28	PHE	0	0.077	0.033	12.641	-0.051	-0.051	0.000	0.000	0.000	0.000
7	A	29	ASP	-1	-0.850	-0.889	14.141	-0.133	-0.133	0.000	0.000	0.000	0.000
8	A	30	ILE	0	0.047	0.008	16.989	0.008	0.008	0.000	0.000	0.000	0.000
9	A	31	SER	0	-0.102	-0.059	19.808	0.012	0.012	0.000	0.000	0.000	0.000
10	A	32	LYS	1	0.821	0.892	13.822	0.261	0.261	0.000	0.000	0.000	0.000
11	A	33	ILE	0	-0.027	-0.008	17.663	0.004	0.004	0.000	0.000	0.000	0.000
12	A	34	SER	0	-0.044	-0.002	19.287	0.014	0.014	0.000	0.000	0.000	0.000
13	A	35	GLY	0	0.028	0.019	21.937	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	36	GLU	-1	-0.807	-0.900	22.799	0.004	0.004	0.000	0.000	0.000	0.000
15	A	37	TRP	0	-0.090	-0.039	14.188	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	38	TYR	0	0.011	0.014	18.423	0.003	0.003	0.000	0.000	0.000	0.000
17	A	39	SER	0	0.061	0.036	17.627	0.016	0.016	0.000	0.000	0.000	0.000
18	A	40	ILE	0	-0.045	-0.004	13.962	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	41	PHE	0	-0.011	-0.014	11.853	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	42	LEU	0	0.030	0.031	16.427	0.002	0.002	0.000	0.000	0.000	0.000
21	A	43	ALA	0	0.008	0.001	15.389	0.011	0.011	0.000	0.000	0.000	0.000
22	A	44	SER	0	0.003	-0.017	17.459	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	45	ASP	-1	-0.803	-0.878	19.669	0.183	0.183	0.000	0.000	0.000	0.000
24	A	46	VAL	0	0.008	0.002	21.337	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	47	LYS	1	0.870	0.944	22.687	-0.144	-0.144	0.000	0.000	0.000	0.000
26	A	48	GLU	-1	-0.779	-0.834	24.679	0.083	0.083	0.000	0.000	0.000	0.000
27	A	49	LYS	1	0.867	0.921	24.764	-0.095	-0.095	0.000	0.000	0.000	0.000
28	A	50	ILE	0	-0.027	-0.003	20.458	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	51	GLU	-1	-0.882	-0.950	24.446	0.110	0.110	0.000	0.000	0.000	0.000
30	A	52	GLU	-1	-0.854	-0.916	27.189	0.070	0.070	0.000	0.000	0.000	0.000
31	A	53	ASN	0	0.017	-0.013	30.146	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	54	GLY	0	-0.008	0.035	28.295	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	55	SER	0	-0.056	-0.074	28.537	0.001	0.001	0.000	0.000	0.000	0.000
34	A	56	MET	0	0.002	0.009	23.227	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	57	ARG	1	0.780	0.888	23.603	-0.082	-0.082	0.000	0.000	0.000	0.000
36	A	58	VAL	0	-0.026	0.005	23.403	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	59	PHE	0	0.004	-0.023	22.607	0.014	0.014	0.000	0.000	0.000	0.000
38	A	60	VAL	0	-0.012	0.020	19.554	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	61	ASP	-1	-0.798	-0.907	22.851	0.016	0.016	0.000	0.000	0.000	0.000
40	A	62	VAL	0	0.007	0.006	23.608	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	63	ILE	0	0.020	0.020	19.666	0.006	0.006	0.000	0.000	0.000	0.000
42	A	64	ARG	1	0.848	0.923	23.851	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	65	ALA	0	0.041	0.027	24.663	0.005	0.005	0.000	0.000	0.000	0.000
44	A	66	LEU	0	-0.072	-0.047	26.237	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	67	ASP	-1	-0.891	-0.948	29.205	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	68	ASN	0	-0.036	-0.009	31.290	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	69	SER	0	-0.086	-0.043	26.278	0.003	0.003	0.000	0.000	0.000	0.000
48	A	70	SER	0	0.049	0.003	26.099	0.000	0.000	0.000	0.000	0.000	0.000
49	A	71	LEU	0	-0.056	-0.013	21.376	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	72	TYR	0	-0.043	-0.059	25.692	0.006	0.006	0.000	0.000	0.000	0.000
51	A	73	ALA	0	0.038	0.009	24.070	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	74	GLU	-1	-0.861	-0.884	26.026	0.014	0.014	0.000	0.000	0.000	0.000
53	A	75	TYR	0	0.022	-0.019	21.501	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	76	GLN	0	0.000	-0.008	26.695	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	77	THR	0	-0.024	-0.023	27.320	0.008	0.008	0.000	0.000	0.000	0.000
56	A	78	LYS	1	0.857	0.917	29.460	-0.054	-0.054	0.000	0.000	0.000	0.000
57	A	79	VAL	0	0.026	0.035	31.993	0.004	0.004	0.000	0.000	0.000	0.000
58	A	80	ASN	0	-0.057	-0.051	34.749	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	81	GLY	0	-0.007	-0.011	34.968	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	82	GLU	-1	-0.932	-0.952	35.879	0.027	0.027	0.000	0.000	0.000	0.000
61	A	83	CYS	0	-0.068	-0.016	26.353	0.001	0.001	0.000	0.000	0.000	0.000
62	A	84	THR	0	-0.031	-0.017	32.657	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	85	GLU	-1	-0.849	-0.938	31.267	0.025	0.025	0.000	0.000	0.000	0.000
64	A	86	PHE	0	-0.078	-0.026	28.683	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	87	PRO	0	0.031	0.023	29.838	0.003	0.003	0.000	0.000	0.000	0.000
66	A	88	MET	0	-0.026	-0.008	25.836	0.004	0.004	0.000	0.000	0.000	0.000
67	A	89	VAL	0	-0.034	-0.024	28.001	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	90	PHE	0	-0.001	-0.012	22.400	0.005	0.005	0.000	0.000	0.000	0.000
69	A	91	ASP	-1	-0.855	-0.911	25.889	0.011	0.011	0.000	0.000	0.000	0.000
70	A	92	LYS	1	0.850	0.930	22.936	0.025	0.025	0.000	0.000	0.000	0.000
71	A	93	THR	0	-0.041	-0.024	22.845	0.003	0.003	0.000	0.000	0.000	0.000
72	A	94	GLU	-1	-0.987	-1.012	25.156	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	95	GLU	-1	-0.800	-0.872	17.958	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	96	ASP	-1	-0.850	-0.936	18.974	-0.048	-0.048	0.000	0.000	0.000	0.000
75	A	97	GLY	0	-0.026	-0.008	16.786	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	98	VAL	0	-0.065	-0.035	17.508	0.028	0.028	0.000	0.000	0.000	0.000
77	A	99	TYR	0	0.021	0.031	19.719	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	100	SER	0	-0.020	-0.011	22.366	0.011	0.011	0.000	0.000	0.000	0.000
79	A	101	LEU	0	0.042	0.013	24.148	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	102	ASN	0	-0.040	-0.014	26.699	0.007	0.007	0.000	0.000	0.000	0.000
81	A	103	TYR	0	0.014	-0.027	26.963	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	104	ASP	-1	-0.794	-0.843	28.457	0.084	0.084	0.000	0.000	0.000	0.000
83	A	105	GLY	0	0.051	0.045	29.613	0.005	0.005	0.000	0.000	0.000	0.000
84	A	106	TYR	0	-0.006	-0.006	27.163	0.000	0.000	0.000	0.000	0.000	0.000
85	A	107	ASN	0	-0.006	-0.025	23.594	0.014	0.014	0.000	0.000	0.000	0.000
86	A	108	VAL	0	-0.024	-0.005	21.129	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	109	PHE	0	0.016	-0.001	17.991	0.016	0.016	0.000	0.000	0.000	0.000
88	A	110	ARG	1	0.837	0.907	13.114	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	111	ILE	0	-0.006	-0.005	14.809	0.046	0.046	0.000	0.000	0.000	0.000
90	A	112	SER	0	-0.065	-0.038	10.043	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	113	GLU	-1	-0.883	-0.936	8.834	-0.364	-0.364	0.000	0.000	0.000	0.000
92	A	114	PHE	0	0.000	-0.030	5.607	0.531	0.531	0.000	0.000	0.000	0.000
93	A	115	GLU	-1	-0.837	-0.936	1.844	-14.013	-16.310	9.629	-4.156	-3.176	-0.067
94	A	116	ASN	0	-0.001	-0.001	4.934	-0.232	-0.188	-0.001	-0.002	-0.041	0.000
95	A	117	ASP	-1	-0.813	-0.901	8.694	-0.148	-0.148	0.000	0.000	0.000	0.000
96	A	118	GLU	-1	-0.942	-0.970	11.454	-0.135	-0.135	0.000	0.000	0.000	0.000
97	A	119	HIS	0	-0.061	-0.049	8.955	0.103	0.103	0.000	0.000	0.000	0.000
98	A	120	ILE	0	0.002	0.019	10.409	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	121	ILE	0	-0.041	-0.010	8.163	0.085	0.085	0.000	0.000	0.000	0.000
100	A	122	LEU	0	0.008	0.019	11.174	-0.084	-0.084	0.000	0.000	0.000	0.000
101	A	123	TYR	0	-0.070	-0.045	12.951	0.034	0.034	0.000	0.000	0.000	0.000
102	A	124	LEU	0	0.020	0.009	14.867	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	125	VAL	0	-0.018	-0.003	18.640	0.016	0.016	0.000	0.000	0.000	0.000
104	A	126	ASN	0	-0.003	-0.003	21.302	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	127	PHE	0	-0.047	-0.047	22.947	0.003	0.003	0.000	0.000	0.000	0.000
106	A	128	ASP	-1	-0.832	-0.908	27.349	0.063	0.063	0.000	0.000	0.000	0.000
107	A	129	LYS	1	0.768	0.857	29.780	-0.052	-0.052	0.000	0.000	0.000	0.000
108	A	130	ASP	-1	-0.888	-0.925	31.983	0.059	0.059	0.000	0.000	0.000	0.000
109	A	131	ARG	1	0.741	0.827	28.425	-0.084	-0.084	0.000	0.000	0.000	0.000
110	A	132	PRO	0	0.030	0.038	25.427	0.003	0.003	0.000	0.000	0.000	0.000
111	A	133	PHE	0	-0.041	-0.022	22.308	0.002	0.002	0.000	0.000	0.000	0.000
112	A	134	GLN	0	0.047	0.027	17.335	0.010	0.010	0.000	0.000	0.000	0.000
113	A	135	LEU	0	0.006	0.003	18.373	0.000	0.000	0.000	0.000	0.000	0.000
114	A	136	PHE	0	-0.041	-0.036	11.114	0.026	0.026	0.000	0.000	0.000	0.000
115	A	137	GLU	-1	-0.822	-0.887	14.988	0.119	0.119	0.000	0.000	0.000	0.000
116	A	138	PHE	0	-0.017	-0.019	8.314	0.036	0.036	0.000	0.000	0.000	0.000
117	A	139	TYR	0	-0.038	-0.058	13.543	-0.050	-0.050	0.000	0.000	0.000	0.000
118	A	140	ALA	0	0.032	0.021	13.272	0.025	0.025	0.000	0.000	0.000	0.000
119	A	141	ARG	1	0.872	0.927	14.725	0.046	0.046	0.000	0.000	0.000	0.000
120	A	142	GLU	-1	-0.887	-0.924	16.094	-0.062	-0.062	0.000	0.000	0.000	0.000
121	A	143	PRO	0	0.008	-0.010	17.352	0.027	0.027	0.000	0.000	0.000	0.000
122	A	144	ASP	-1	-0.836	-0.923	16.912	0.104	0.104	0.000	0.000	0.000	0.000
123	A	145	VAL	0	-0.004	0.005	11.876	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	146	SER	0	-0.021	-0.029	10.564	0.034	0.034	0.000	0.000	0.000	0.000
125	A	147	PRO	0	0.050	-0.002	11.539	0.064	0.064	0.000	0.000	0.000	0.000
126	A	148	GLU	-1	-0.839	-0.907	7.798	-0.156	-0.156	0.000	0.000	0.000	0.000
127	A	149	ILE	0	-0.005	0.014	6.238	0.135	0.135	0.000	0.000	0.000	0.000
128	A	150	LYS	1	0.799	0.902	7.803	0.158	0.158	0.000	0.000	0.000	0.000
129	A	151	GLU	-1	-0.925	-0.962	8.934	0.385	0.385	0.000	0.000	0.000	0.000
130	A	152	GLU	-1	-0.834	-0.902	2.506	-1.044	1.365	0.675	-1.266	-1.818	-0.004
131	A	153	PHE	0	0.034	0.014	5.805	0.277	0.277	0.000	0.000	0.000	0.000
132	A	154	VAL	0	0.040	0.016	8.354	-0.086	-0.086	0.000	0.000	0.000	0.000
133	A	155	LYS	1	0.762	0.865	3.097	-2.073	-1.656	0.050	-0.107	-0.360	0.001
134	A	156	ILE	0	-0.029	-0.006	3.645	-0.434	-0.261	0.002	-0.029	-0.146	0.000
135	A	157	VAL	0	0.037	0.020	7.801	-0.153	-0.153	0.000	0.000	0.000	0.000
136	A	158	GLN	0	0.030	0.021	11.165	-0.150	-0.150	0.000	0.000	0.000	0.000
137	A	159	LYS	1	0.909	0.958	7.519	-0.707	-0.707	0.000	0.000	0.000	0.000
138	A	160	ARG	1	0.819	0.914	11.487	-0.334	-0.334	0.000	0.000	0.000	0.000
139	A	161	GLY	0	-0.029	-0.017	13.420	-0.048	-0.048	0.000	0.000	0.000	0.000
140	A	162	ILE	0	-0.021	0.004	15.194	-0.036	-0.036	0.000	0.000	0.000	0.000
141	A	163	VAL	0	-0.024	-0.011	16.100	0.031	0.031	0.000	0.000	0.000	0.000
142	A	164	LYS	1	0.997	0.978	13.966	-0.311	-0.311	0.000	0.000	0.000	0.000
143	A	165	GLU	-1	-0.895	-0.952	17.808	0.178	0.178	0.000	0.000	0.000	0.000
144	A	166	ASN	0	-0.100	-0.064	19.607	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	167	ILE	0	0.017	0.015	13.894	0.010	0.010	0.000	0.000	0.000	0.000
146	A	168	ILE	0	-0.034	-0.013	17.956	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	169	ASP	-1	-0.768	-0.871	17.398	0.168	0.168	0.000	0.000	0.000	0.000
148	A	170	LEU	0	0.046	0.008	18.623	-0.023	-0.023	0.000	0.000	0.000	0.000
149	A	171	THR	0	-0.092	-0.057	17.864	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	172	LYS	1	0.787	0.888	19.042	-0.111	-0.111	0.000	0.000	0.000	0.000
151	A	173	ILE	0	-0.008	0.007	23.330	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	174	ASP	-1	-0.855	-0.911	25.510	0.040	0.040	0.000	0.000	0.000	0.000
153	A	175	ARG	1	0.818	0.897	19.660	-0.076	-0.076	0.000	0.000	0.000	0.000
154	A	177	PHE	0	0.041	0.003	22.839	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	178	GLN	0	-0.061	-0.053	28.800	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	179	LEU	0	-0.026	-0.011	31.421	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	180	ARG	1	0.783	0.908	22.967	-0.025	-0.025	0.000	0.000	0.000	0.000
158	A	181	GLY	0	-0.075	-0.018	29.548	-0.007	-0.007	0.000	0.000	0.000	0.000

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