FMO DATABASE

FMODB ID: 828YY

Calculation Name: 3EWL-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EWL

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LE83

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	139
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1353679.691061
FMO2-HF: Nuclear repulsion	1296709.926611
FMO2-HF: Total energy	-56969.76445
FMO2-MP2: Total energy	-57132.966127

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:-2:SER )

Summations of interaction energy for fragment #1(A:-2:SER )

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.
-34.19	-28.451	20.52	-11.968	-14.291	-0.016

Interaction energy analysis for fragmet #1(A:-2:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.012

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	0	ALA	0	0.102	0.044	3.709	-1.914	0.213	-0.006	-1.066	-1.055	0.005
4	A	1	GLY	0	-0.010	0.002	6.145	0.060	0.060	0.000	0.000	0.000	0.000
5	A	2	MET	0	-0.019	-0.023	2.843	0.164	0.640	0.143	-0.138	-0.480	0.000
6	A	3	LYS	1	0.949	0.974	4.472	-1.897	-1.750	0.000	-0.025	-0.123	0.000
7	A	4	ALA	0	0.024	0.019	2.481	-0.114	1.756	1.243	-1.512	-1.601	0.002
8	A	5	ALA	0	0.016	0.008	1.798	-6.292	-12.627	13.382	-3.753	-3.294	0.028
9	A	6	ASP	-1	-0.817	-0.870	3.687	-1.762	-1.465	0.039	-0.079	-0.257	0.003
10	A	7	PHE	0	0.021	0.015	6.823	-0.344	-0.344	0.000	0.000	0.000	0.000
11	A	8	THR	0	-0.041	-0.031	9.757	0.011	0.011	0.000	0.000	0.000	0.000
12	A	9	TYR	0	0.011	0.009	13.060	-0.075	-0.075	0.000	0.000	0.000	0.000
13	A	10	VAL	0	-0.011	0.006	15.291	0.024	0.024	0.000	0.000	0.000	0.000
14	A	11	THR	0	0.032	0.002	18.713	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	12	VAL	0	0.023	0.006	20.901	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	13	HIS	0	-0.022	-0.004	24.185	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	14	GLY	0	-0.010	0.005	24.208	0.005	0.005	0.000	0.000	0.000	0.000
18	A	15	ASP	-1	-0.863	-0.914	21.752	0.121	0.121	0.000	0.000	0.000	0.000
19	A	16	ASN	0	-0.030	-0.020	19.114	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	17	SER	0	-0.003	-0.013	16.866	0.029	0.029	0.000	0.000	0.000	0.000
21	A	18	ARG	1	0.926	0.960	12.074	-0.656	-0.656	0.000	0.000	0.000	0.000
22	A	19	MET	0	0.033	0.046	6.677	-0.177	-0.177	0.000	0.000	0.000	0.000
23	A	20	SER	0	-0.074	-0.080	10.322	-0.114	-0.114	0.000	0.000	0.000	0.000
24	A	21	ARG	1	0.907	0.953	11.651	-0.456	-0.456	0.000	0.000	0.000	0.000
25	A	22	LEU	0	-0.007	0.024	13.907	-0.075	-0.075	0.000	0.000	0.000	0.000
26	A	23	LYS	1	0.945	0.987	14.617	-0.156	-0.156	0.000	0.000	0.000	0.000
27	A	24	ALA	0	0.041	-0.003	15.779	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	25	GLN	0	-0.029	0.002	15.450	0.056	0.056	0.000	0.000	0.000	0.000
29	A	26	TYR	0	0.054	0.033	13.411	0.012	0.012	0.000	0.000	0.000	0.000
30	A	27	THR	0	-0.033	-0.018	10.738	0.039	0.039	0.000	0.000	0.000	0.000
31	A	28	MET	0	0.023	0.024	10.849	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	29	LEU	0	-0.054	-0.023	5.810	0.053	0.053	0.000	0.000	0.000	0.000
33	A	30	PHE	0	0.020	0.005	9.792	-0.095	-0.095	0.000	0.000	0.000	0.000
34	A	31	PHE	0	-0.008	-0.005	5.876	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	32	TYR	0	0.028	-0.017	11.139	0.013	0.013	0.000	0.000	0.000	0.000
36	A	33	ASP	-1	-0.741	-0.894	14.703	-0.123	-0.123	0.000	0.000	0.000	0.000
37	A	34	PRO	0	-0.023	-0.020	17.693	0.010	0.010	0.000	0.000	0.000	0.000
38	A	35	ASP	-1	-0.977	-0.973	21.062	-0.059	-0.059	0.000	0.000	0.000	0.000
39	A	36	CYS	0	0.008	0.060	18.972	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	37	SER	0	0.040	0.007	21.301	0.000	0.000	0.000	0.000	0.000	0.000
41	A	38	ASN	0	0.028	-0.001	18.957	0.012	0.012	0.000	0.000	0.000	0.000
42	A	39	CYS	0	-0.049	-0.023	17.067	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	40	ARG	1	0.804	0.873	18.906	0.076	0.076	0.000	0.000	0.000	0.000
44	A	41	LYS	1	0.938	0.972	22.379	0.085	0.085	0.000	0.000	0.000	0.000
45	A	42	PHE	0	0.049	0.024	15.961	0.002	0.002	0.000	0.000	0.000	0.000
46	A	43	GLU	-1	-0.757	-0.864	19.168	-0.057	-0.057	0.000	0.000	0.000	0.000
47	A	44	LYS	1	0.874	0.932	20.936	0.048	0.048	0.000	0.000	0.000	0.000
48	A	45	LEU	0	-0.026	-0.014	22.106	0.003	0.003	0.000	0.000	0.000	0.000
49	A	46	PHE	0	0.020	0.000	17.287	0.003	0.003	0.000	0.000	0.000	0.000
50	A	47	ALA	0	-0.014	-0.006	21.619	0.007	0.007	0.000	0.000	0.000	0.000
51	A	48	GLU	-1	-0.912	-0.943	24.658	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	49	ILE	0	-0.010	-0.003	21.711	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	50	PRO	0	0.022	0.000	24.831	0.004	0.004	0.000	0.000	0.000	0.000
54	A	51	ALA	0	0.103	0.041	24.274	0.005	0.005	0.000	0.000	0.000	0.000
55	A	52	PHE	0	-0.027	-0.019	19.130	0.006	0.006	0.000	0.000	0.000	0.000
56	A	53	VAL	0	0.023	0.016	22.265	0.009	0.009	0.000	0.000	0.000	0.000
57	A	54	GLU	-1	-0.852	-0.926	24.586	0.018	0.018	0.000	0.000	0.000	0.000
58	A	55	MET	0	-0.102	-0.055	19.438	0.009	0.009	0.000	0.000	0.000	0.000
59	A	56	VAL	0	-0.041	-0.019	19.678	0.016	0.016	0.000	0.000	0.000	0.000
60	A	57	GLU	-1	-0.947	-0.971	21.945	0.040	0.040	0.000	0.000	0.000	0.000
61	A	58	ASN	0	-0.048	-0.019	24.863	0.008	0.008	0.000	0.000	0.000	0.000
62	A	59	GLY	0	-0.036	-0.005	21.545	0.010	0.010	0.000	0.000	0.000	0.000
63	A	60	THR	0	-0.080	-0.042	19.649	0.027	0.027	0.000	0.000	0.000	0.000
64	A	61	LEU	0	-0.001	-0.012	15.184	0.017	0.017	0.000	0.000	0.000	0.000
65	A	62	ARG	1	0.954	0.994	15.544	-0.166	-0.166	0.000	0.000	0.000	0.000
66	A	63	VAL	0	0.038	0.019	14.667	0.008	0.008	0.000	0.000	0.000	0.000
67	A	64	LEU	0	-0.045	-0.010	11.100	0.032	0.032	0.000	0.000	0.000	0.000
68	A	65	ALA	0	0.013	0.019	12.303	-0.044	-0.044	0.000	0.000	0.000	0.000
69	A	66	ILE	0	-0.049	-0.027	10.786	0.041	0.041	0.000	0.000	0.000	0.000
70	A	67	TYR	0	0.036	0.022	12.812	-0.059	-0.059	0.000	0.000	0.000	0.000
71	A	68	PRO	0	-0.014	-0.026	10.876	0.026	0.026	0.000	0.000	0.000	0.000
72	A	69	ASP	-1	-0.762	-0.836	12.958	-0.246	-0.246	0.000	0.000	0.000	0.000
73	A	70	GLU	-1	-0.885	-0.968	15.935	-0.071	-0.071	0.000	0.000	0.000	0.000
74	A	71	ASN	0	-0.038	-0.004	19.367	0.024	0.024	0.000	0.000	0.000	0.000
75	A	72	ARG	1	0.957	0.962	21.547	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	73	GLU	-1	-0.919	-0.960	22.406	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	74	GLU	-1	-0.877	-0.939	23.654	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	75	TRP	0	-0.081	-0.040	18.482	0.004	0.004	0.000	0.000	0.000	0.000
79	A	76	ALA	0	0.014	-0.003	22.039	0.005	0.005	0.000	0.000	0.000	0.000
80	A	77	THR	0	-0.039	-0.009	24.436	0.005	0.005	0.000	0.000	0.000	0.000
81	A	78	LYS	1	0.955	0.962	23.483	0.040	0.040	0.000	0.000	0.000	0.000
82	A	79	ALA	0	-0.018	0.006	22.009	0.000	0.000	0.000	0.000	0.000	0.000
83	A	80	VAL	0	0.007	0.001	23.029	0.004	0.004	0.000	0.000	0.000	0.000
84	A	81	TYR	0	-0.065	-0.034	25.422	0.002	0.002	0.000	0.000	0.000	0.000
85	A	82	MET	0	-0.076	-0.007	18.332	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	83	PRO	0	-0.007	-0.003	20.444	0.007	0.007	0.000	0.000	0.000	0.000
87	A	84	GLN	0	0.049	0.012	22.581	0.011	0.011	0.000	0.000	0.000	0.000
88	A	85	GLY	0	0.029	0.025	23.311	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	86	TRP	0	-0.045	-0.023	17.331	0.009	0.009	0.000	0.000	0.000	0.000
90	A	87	ILE	0	-0.037	-0.018	16.947	0.006	0.006	0.000	0.000	0.000	0.000
91	A	88	VAL	0	0.035	0.021	16.958	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	89	GLY	0	-0.011	-0.029	16.247	0.017	0.017	0.000	0.000	0.000	0.000
93	A	90	TRP	0	-0.010	0.001	15.929	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	91	ASN	0	-0.027	-0.036	11.789	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	92	LYS	1	0.937	0.973	14.200	-0.073	-0.073	0.000	0.000	0.000	0.000
96	A	93	ALA	0	-0.071	-0.041	14.158	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	94	GLY	0	0.099	0.061	14.148	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	95	ASP	-1	-0.889	-0.948	10.871	0.076	0.076	0.000	0.000	0.000	0.000
99	A	96	ILE	0	-0.019	-0.019	6.872	-0.127	-0.127	0.000	0.000	0.000	0.000
100	A	97	ARG	1	0.845	0.903	7.961	0.079	0.079	0.000	0.000	0.000	0.000
101	A	98	THR	0	-0.014	-0.003	10.567	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	99	ARG	1	0.913	0.948	8.946	-0.049	-0.049	0.000	0.000	0.000	0.000
103	A	100	GLN	0	-0.010	0.004	6.567	-0.057	-0.057	0.000	0.000	0.000	0.000
104	A	101	LEU	0	-0.067	-0.021	4.504	-0.516	-0.276	0.000	-0.087	-0.153	0.000
105	A	102	TYR	0	-0.049	-0.084	2.158	-18.407	-13.008	4.370	-4.415	-5.355	-0.049
106	A	103	ASP	-1	-0.902	-0.941	3.475	0.329	0.417	0.013	0.052	-0.153	0.000
107	A	104	ILE	0	-0.049	-0.024	6.062	0.065	0.065	0.000	0.000	0.000	0.000
108	A	105	ARG	1	0.923	0.936	8.721	0.230	0.230	0.000	0.000	0.000	0.000
109	A	106	ALA	0	0.013	0.013	11.516	0.022	0.022	0.000	0.000	0.000	0.000
110	A	107	THR	0	-0.023	0.017	12.385	-0.030	-0.030	0.000	0.000	0.000	0.000
111	A	108	PRO	0	0.017	-0.031	13.846	0.023	0.023	0.000	0.000	0.000	0.000
112	A	109	THR	0	-0.014	-0.011	7.700	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	110	ILE	0	0.013	0.001	9.892	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	111	TYR	0	-0.035	-0.010	3.033	-0.490	0.373	0.100	-0.328	-0.635	-0.002
115	A	112	LEU	0	0.028	0.025	7.775	0.167	0.167	0.000	0.000	0.000	0.000
116	A	113	LEU	0	-0.030	-0.022	5.780	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	114	ASP	-1	-0.775	-0.886	8.781	0.313	0.313	0.000	0.000	0.000	0.000
118	A	115	GLY	0	0.079	0.042	11.436	0.100	0.100	0.000	0.000	0.000	0.000
119	A	116	ARG	1	0.841	0.905	11.421	-0.263	-0.263	0.000	0.000	0.000	0.000
120	A	117	LYS	1	0.848	0.919	8.014	-0.475	-0.475	0.000	0.000	0.000	0.000
121	A	118	ARG	1	0.889	0.954	6.452	0.634	0.634	0.000	0.000	0.000	0.000
122	A	119	VAL	0	-0.011	-0.001	2.226	-0.343	-0.154	1.234	-0.474	-0.949	-0.004
123	A	120	ILE	0	-0.038	-0.019	5.432	-0.185	-0.185	0.000	0.000	0.000	0.000
124	A	121	LEU	0	0.009	0.014	8.568	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	122	LYS	1	0.899	0.945	3.848	-0.946	-0.568	0.002	-0.143	-0.236	0.001
126	A	123	ASP	-1	-0.880	-0.920	6.906	-0.120	-0.120	0.000	0.000	0.000	0.000
127	A	124	THR	0	0.007	-0.005	8.562	0.059	0.059	0.000	0.000	0.000	0.000
128	A	125	SER	0	0.036	-0.003	11.676	0.019	0.019	0.000	0.000	0.000	0.000
129	A	126	MET	0	-0.026	0.003	15.234	0.002	0.002	0.000	0.000	0.000	0.000
130	A	127	GLU	-1	-0.872	-0.939	17.984	-0.109	-0.109	0.000	0.000	0.000	0.000
131	A	128	GLN	0	0.032	0.019	14.004	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	129	LEU	0	-0.012	-0.003	13.525	0.003	0.003	0.000	0.000	0.000	0.000
133	A	130	ILE	0	-0.002	0.011	16.660	0.018	0.018	0.000	0.000	0.000	0.000
134	A	131	ASP	-1	-0.947	-0.963	19.653	-0.084	-0.084	0.000	0.000	0.000	0.000
135	A	132	TYR	0	-0.017	-0.021	15.164	0.016	0.016	0.000	0.000	0.000	0.000
136	A	133	LEU	0	-0.060	-0.047	15.726	0.016	0.016	0.000	0.000	0.000	0.000
137	A	134	ALA	0	-0.001	0.008	19.118	0.015	0.015	0.000	0.000	0.000	0.000
138	A	135	THR	0	-0.083	-0.014	21.035	0.009	0.009	0.000	0.000	0.000	0.000
139	A	136	NME	0	-0.041	-0.027	22.080	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER )