FMO DATABASE

FMODB ID: 4JKGN

Calculation Name: 1WEH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WEH

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLJ9

Base Structure: X-ray

Registration Date: 2023-09-23

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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1698341.331681
FMO2-HF: Nuclear repulsion	1634794.524336
FMO2-HF: Total energy	-63546.807345
FMO2-MP2: Total energy	-63736.111268

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:1:MET)

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

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.
-5.152	-1.484	5.395	-2.516	-6.547	-0.003

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.007

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	3	LEU	0	0.026	0.024	2.850	-2.234	0.828	0.488	-1.328	-2.223	-0.007
4	A	4	LEU	0	0.018	0.033	4.962	-0.120	-0.088	-0.001	-0.006	-0.025	0.000
5	A	5	ALA	0	0.014	-0.008	8.456	0.178	0.178	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.031	-0.010	11.021	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.013	0.003	13.860	0.017	0.017	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.003	0.001	17.419	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.041	0.011	19.760	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.009	-0.012	21.849	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.922	0.949	23.154	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.058	0.005	22.315	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.074	0.038	24.833	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.026	-0.017	24.302	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.886	-0.946	25.667	0.042	0.042	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.930	-0.951	26.727	0.044	0.044	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.050	0.004	26.515	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.026	-0.021	23.918	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.018	0.027	20.824	0.013	0.013	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.047	0.010	21.013	0.012	0.012	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.916	0.969	21.114	-0.048	-0.048	0.000	0.000	0.000	0.000
22	A	22	TRP	0	0.004	-0.016	17.974	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.006	0.018	16.614	0.024	0.024	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.860	0.928	16.004	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.023	-0.005	15.081	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.003	0.008	12.310	0.013	0.013	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.917	-0.964	11.345	0.103	0.103	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.001	-0.007	11.934	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.031	-0.016	7.639	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.003	0.004	7.159	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.869	-0.939	7.719	-0.145	-0.145	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.844	-0.883	9.590	0.039	0.039	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.016	0.005	5.828	0.070	0.070	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.102	-0.044	3.923	-1.113	-0.681	0.003	-0.101	-0.334	0.000
35	A	35	GLY	0	0.072	0.021	3.552	0.462	1.103	0.145	-0.213	-0.572	0.001
36	A	36	LEU	0	-0.018	-0.020	4.508	-1.307	-1.321	0.006	0.055	-0.048	0.000
37	A	37	ALA	0	0.009	0.029	7.665	0.235	0.235	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.033	0.021	9.525	-0.151	-0.151	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.026	-0.002	13.215	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.064	-0.002	14.772	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.042	0.018	15.629	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.067	0.022	18.335	0.017	0.017	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.012	0.020	20.250	0.008	0.008	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.042	-0.008	19.673	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.061	0.005	16.077	0.017	0.017	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.852	-0.931	15.194	0.161	0.161	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.028	-0.003	16.473	0.011	0.011	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.007	-0.005	13.319	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.033	0.014	11.698	0.045	0.045	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.920	0.964	12.173	-0.083	-0.083	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.026	0.022	13.991	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.015	-0.001	7.460	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.799	0.887	7.006	-0.313	-0.313	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.028	0.002	10.422	-0.092	-0.092	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.844	0.940	10.271	-0.054	-0.054	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.015	0.003	8.280	-0.071	-0.071	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.024	0.019	4.914	-0.351	-0.351	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.041	-0.026	2.694	-0.692	-1.314	4.755	-0.919	-3.214	0.003
59	A	59	VAL	0	-0.007	-0.005	4.661	0.389	0.526	-0.001	-0.004	-0.131	0.000
60	A	60	VAL	0	0.018	0.009	6.357	-0.197	-0.197	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.024	-0.008	8.964	-0.119	-0.119	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.024	-0.005	12.724	-0.045	-0.045	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.024	-0.032	15.075	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.007	-0.011	18.308	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.049	0.019	21.072	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.013	0.008	23.893	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.035	-0.025	25.250	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.070	-0.027	23.766	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.045	0.037	26.213	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.910	-0.963	28.152	0.051	0.051	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.843	0.934	22.810	-0.070	-0.070	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.926	0.943	24.345	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.048	0.042	20.987	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.032	-0.009	15.727	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.060	-0.027	15.047	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.026	-0.014	15.802	0.023	0.023	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.052	-0.024	12.721	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.034	-0.005	11.129	0.097	0.097	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.791	-0.870	7.165	0.501	0.501	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.026	-0.016	7.171	-0.102	-0.102	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.802	-0.881	10.579	0.186	0.186	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.042	-0.021	12.800	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.007	0.014	14.885	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.035	-0.029	18.544	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.031	0.002	20.449	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.002	0.001	23.527	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.060	0.018	22.969	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.047	0.016	22.185	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.023	0.021	20.178	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.854	0.922	18.228	-0.105	-0.105	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.028	0.008	17.261	0.008	0.008	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.023	0.011	17.009	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.920	0.961	14.713	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.007	0.004	12.673	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.037	-0.023	12.242	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.912	-0.935	12.960	-0.176	-0.176	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.075	-0.032	8.372	-0.081	-0.081	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.040	0.002	7.693	-0.234	-0.234	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.024	-0.024	7.781	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.024	-0.001	9.465	0.105	0.105	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.084	-0.063	11.262	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.043	0.022	13.849	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.004	0.004	15.758	0.017	0.017	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.017	0.001	16.890	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.040	0.029	20.280	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.023	-0.001	23.048	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.013	0.008	24.672	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.067	0.015	26.002	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.016	-0.008	24.644	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.027	0.023	20.685	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.017	0.014	22.162	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.035	-0.013	24.011	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.892	-0.958	18.720	0.072	0.072	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.001	0.014	20.195	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.023	-0.009	21.365	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.002	0.005	21.131	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.017	0.010	18.107	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	TRP	0	-0.037	-0.035	19.783	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.012	-0.011	22.706	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.004	-0.004	18.820	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.011	-0.003	19.135	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.015	-0.001	22.618	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.016	-0.003	24.860	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.794	0.908	25.375	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.948	0.962	24.568	0.015	0.015	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.005	0.006	21.176	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.012	0.011	19.299	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.027	0.014	17.401	0.009	0.009	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.897	0.946	11.339	0.237	0.237	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.008	0.005	14.056	0.019	0.019	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.044	0.026	15.307	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.013	0.010	16.912	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.006	-0.012	18.614	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.804	-0.912	21.077	0.045	0.045	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.022	-0.010	22.606	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.030	-0.008	25.551	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	TRP	0	-0.025	-0.040	22.517	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.004	0.016	26.736	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.029	0.006	29.005	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.099	-0.049	29.162	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.062	-0.038	26.179	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.984	0.995	30.272	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.013	0.009	32.847	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	HIS	0	-0.044	-0.039	34.832	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.005	0.010	36.626	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.942	-0.980	36.365	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.040	0.012	31.265	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.059	0.021	33.428	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.016	-0.015	32.403	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.861	-0.942	31.204	0.010	0.010	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.806	-0.906	28.808	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.015	-0.012	27.408	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.016	-0.004	27.118	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.078	-0.024	23.978	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.071	-0.018	22.488	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.915	0.946	17.419	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.028	0.008	21.609	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.044	-0.021	17.302	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.007	-0.017	20.604	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.885	-0.943	21.699	0.041	0.041	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.811	-0.924	18.219	0.050	0.050	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.934	-0.957	17.817	0.042	0.042	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.812	-0.890	19.179	0.036	0.036	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.034	-0.016	13.412	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.853	0.914	14.276	-0.049	-0.049	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.891	0.934	14.891	-0.039	-0.039	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.037	-0.013	13.577	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.017	0.019	9.465	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.816	0.879	11.227	-0.066	-0.066	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.086	-0.025	13.072	0.023	0.023	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.017	0.016	9.836	0.022	0.022	0.000	0.000	0.000	0.000

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