FMO DATABASE

FMODB ID: 5JQGZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1699432.16844
FMO2-HF: Nuclear repulsion	1635884.987586
FMO2-HF: Total energy	-63547.180854
FMO2-MP2: Total energy	-63736.476586

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.
-7.017	-1.54	4.122	-2.857	-6.742	0

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 : 0.046 / q_NPA : 0.025

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	0.023	0.024	2.851	-2.386	1.442	0.656	-1.766	-2.719	-0.002
4	A	4	LEU	0	0.016	0.033	4.889	-0.336	-0.309	-0.001	-0.007	-0.019	0.000
5	A	5	ALA	0	0.002	-0.008	8.422	0.270	0.270	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.020	-0.014	10.947	-0.070	-0.070	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.009	0.006	13.820	0.042	0.042	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.007	0.001	17.364	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.029	0.004	19.731	0.014	0.014	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.009	-0.009	21.857	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.932	0.953	23.178	-0.044	-0.044	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.060	0.000	22.566	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.045	0.001	24.866	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.021	-0.012	24.491	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.858	-0.915	25.705	0.080	0.080	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.898	-0.932	26.766	0.040	0.040	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.047	-0.001	26.545	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.036	-0.028	24.039	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.026	0.030	20.812	0.016	0.016	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.044	0.010	21.043	0.016	0.016	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.880	0.952	20.931	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	TRP	0	0.006	-0.018	18.025	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.002	0.016	16.638	0.025	0.025	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.767	0.842	15.753	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.025	-0.004	15.206	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.011	0.010	12.356	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.861	-0.920	11.107	0.127	0.127	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.026	-0.011	11.585	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.031	-0.019	7.636	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.003	0.007	7.003	-0.086	-0.086	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.764	-0.865	7.451	-0.185	-0.185	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.838	-0.871	9.525	-0.274	-0.274	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.013	0.005	5.837	-0.093	-0.093	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.097	-0.043	3.848	-1.522	-1.030	0.004	-0.136	-0.360	-0.001
35	A	35	GLY	0	0.075	0.024	3.606	0.519	1.169	0.160	-0.226	-0.583	0.001
36	A	36	LEU	0	-0.022	-0.022	4.569	-1.473	-1.498	0.006	0.065	-0.047	0.000
37	A	37	ALA	0	0.011	0.026	7.655	0.314	0.314	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.018	0.015	9.442	-0.209	-0.209	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.034	-0.017	13.146	0.027	0.027	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.057	0.001	14.804	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.045	0.020	15.660	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.028	-0.002	18.371	0.015	0.015	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.019	0.023	20.281	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.039	-0.008	19.699	0.014	0.014	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.052	0.007	16.105	0.019	0.019	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.808	-0.887	15.228	0.279	0.279	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.039	-0.005	16.514	0.021	0.021	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.011	-0.004	13.366	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.029	0.013	11.738	0.051	0.051	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.878	0.926	12.031	-0.165	-0.165	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.007	0.017	13.790	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.017	-0.006	7.536	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.780	0.863	6.787	-0.818	-0.818	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.033	-0.002	10.247	-0.070	-0.070	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.775	0.883	10.040	-0.110	-0.110	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.013	0.007	8.023	-0.070	-0.070	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.028	0.024	4.645	-0.342	-0.275	-0.001	-0.004	-0.061	0.000
58	A	58	LEU	0	-0.036	-0.016	2.606	-1.055	-0.753	3.299	-0.774	-2.827	0.002
59	A	59	VAL	0	-0.005	-0.010	4.620	0.327	0.463	-0.001	-0.009	-0.126	0.000
60	A	60	VAL	0	0.013	0.006	6.296	-0.152	-0.152	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.032	-0.003	8.991	-0.190	-0.190	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.041	-0.016	12.751	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.018	-0.039	15.090	-0.055	-0.055	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.018	-0.008	18.329	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.044	0.014	21.055	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.002	0.008	23.918	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.019	-0.015	25.261	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.044	-0.026	23.225	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.060	0.045	26.245	0.011	0.011	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.864	-0.926	28.043	0.111	0.111	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.764	0.887	23.470	-0.116	-0.116	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.936	0.944	24.423	-0.115	-0.115	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.050	0.044	21.130	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.025	-0.006	15.768	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.053	-0.026	15.160	0.011	0.011	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.035	-0.011	15.897	0.042	0.042	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.054	-0.020	12.697	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.033	-0.005	11.150	0.116	0.116	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.788	-0.857	7.288	1.076	1.076	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.027	-0.015	7.195	-0.087	-0.087	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.799	-0.873	10.705	0.325	0.325	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.041	-0.020	12.785	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.030	0.020	14.901	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.035	-0.014	18.561	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.019	-0.003	20.457	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.007	-0.006	23.373	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.059	0.022	22.820	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.052	0.018	22.041	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.019	0.023	20.073	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.836	0.935	17.912	-0.147	-0.147	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.029	0.007	17.114	0.010	0.010	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.021	0.012	16.862	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.899	0.937	14.523	-0.150	-0.150	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.015	-0.001	12.601	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.026	-0.015	12.101	-0.056	-0.056	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.889	-0.945	12.810	-0.418	-0.418	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.068	-0.029	8.265	-0.120	-0.120	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.033	0.006	7.531	-0.243	-0.243	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.012	-0.020	7.677	-0.048	-0.048	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.036	0.008	9.369	0.075	0.075	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.084	-0.058	11.192	0.049	0.049	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.045	0.024	13.789	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.007	0.005	15.733	0.041	0.041	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.014	0.001	16.897	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.043	0.028	20.273	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.014	-0.003	23.033	0.018	0.018	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.008	0.014	24.639	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.061	0.009	25.938	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.005	0.000	24.560	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.022	0.020	20.529	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.028	0.018	22.085	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.031	-0.010	23.986	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.870	-0.943	18.665	0.061	0.061	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.003	0.015	20.090	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.031	-0.005	21.281	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.006	0.003	21.184	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.014	0.010	18.025	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	118	TRP	0	-0.033	-0.037	19.671	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.005	-0.007	22.610	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.024	-0.011	18.527	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.005	0.000	19.009	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.009	0.001	22.516	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.019	-0.006	24.476	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.773	0.883	25.252	0.133	0.133	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.946	0.958	24.648	0.147	0.147	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.004	0.009	21.116	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.016	0.008	19.562	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.020	0.009	17.267	0.017	0.017	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.851	0.935	11.409	0.596	0.596	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.000	0.003	14.011	0.070	0.070	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.036	0.021	15.246	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.009	0.010	16.872	0.011	0.011	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.011	-0.015	18.587	0.019	0.019	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.797	-0.908	21.061	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.028	-0.008	22.614	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.032	-0.010	25.543	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	TRP	0	-0.022	-0.038	22.358	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.006	0.018	26.490	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.027	0.007	28.984	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.107	-0.055	29.027	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.061	-0.034	26.074	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.987	0.993	30.220	0.030	0.030	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.013	0.010	32.799	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	HIS	0	-0.034	-0.033	34.774	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.005	0.010	36.544	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.946	-0.980	36.352	-0.059	-0.059	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.052	0.003	31.163	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.065	0.023	33.334	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.021	-0.014	32.338	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.865	-0.942	31.161	-0.092	-0.092	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.781	-0.877	28.734	-0.113	-0.113	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.022	-0.013	27.343	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.012	0.001	27.076	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.071	-0.019	23.909	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.074	-0.020	22.444	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.906	0.945	17.040	0.301	0.301	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.010	-0.002	21.599	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.036	-0.017	17.370	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.008	-0.006	20.639	0.017	0.017	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.882	-0.936	21.724	-0.048	-0.048	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.715	-0.864	17.673	-0.031	-0.031	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.885	-0.931	17.692	-0.127	-0.127	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.801	-0.879	19.041	-0.127	-0.127	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.041	-0.018	13.381	-0.034	-0.034	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.759	0.868	14.143	0.035	0.035	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.847	0.904	14.751	0.069	0.069	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.036	-0.021	13.235	-0.048	-0.048	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.015	0.016	9.347	-0.062	-0.062	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.822	0.877	11.157	0.090	0.090	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.071	-0.022	12.988	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.029	0.002	9.953	-0.066	-0.066	0.000	0.000	0.000	0.000

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