FMO DATABASE

FMODB ID: VQN31

Calculation Name: 1WJG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WJG

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SJV7

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	135
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1093545.541646
FMO2-HF: Nuclear repulsion	1043524.369601
FMO2-HF: Total energy	-50021.172045
FMO2-MP2: Total energy	-50169.602703

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:PHE)

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

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.
-30.892	-12.922	13.476	-10.366	-21.08	-0.034

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.053 / q_NPA : -0.039

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	4	THR	0	0.000	0.012	3.713	-2.076	0.373	-0.024	-1.181	-1.243	0.000
4	A	5	ILE	0	0.007	0.010	2.642	-0.624	0.560	0.374	-0.268	-1.290	0.000
5	A	6	LEU	0	-0.001	0.006	5.000	0.087	0.114	-0.001	-0.003	-0.023	0.000
6	A	7	LEU	0	-0.018	0.003	8.508	0.103	0.103	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.010	-0.002	11.029	0.058	0.058	0.000	0.000	0.000	0.000
8	A	9	TYR	0	-0.017	-0.025	14.276	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.764	-0.867	17.102	-0.167	-0.167	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.050	0.020	20.342	0.020	0.020	0.000	0.000	0.000	0.000
11	A	12	SER	0	-0.085	-0.051	20.629	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.761	-0.882	20.957	-0.306	-0.306	0.000	0.000	0.000	0.000
13	A	14	HIS	0	-0.071	-0.026	17.898	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.028	0.022	16.603	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.891	0.919	16.331	0.234	0.234	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.900	0.937	15.971	0.301	0.301	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.010	-0.013	12.588	-0.090	-0.090	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.019	0.002	11.764	-0.144	-0.144	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.962	-0.967	12.506	-0.762	-0.762	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.017	-0.017	8.288	-0.128	-0.128	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.013	0.000	7.834	-0.366	-0.366	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.848	0.923	8.082	0.385	0.385	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.012	0.000	9.705	-0.134	-0.134	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.863	-0.933	3.068	-10.325	-7.581	0.190	-1.407	-1.527	-0.013
25	A	26	ALA	0	-0.030	-0.029	5.130	-1.387	-1.305	-0.001	-0.002	-0.079	0.000
26	A	27	GLU	-1	-0.982	-0.988	6.524	-1.520	-1.520	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.004	0.005	6.280	0.144	0.144	0.000	0.000	0.000	0.000
28	A	29	HIS	0	-0.106	-0.059	2.697	-7.658	-3.377	4.655	-2.673	-6.264	-0.024
29	A	30	GLY	0	-0.034	0.004	4.876	0.528	0.542	-0.001	-0.006	-0.006	0.000
30	A	31	ALA	0	-0.083	-0.029	3.731	0.239	0.451	0.003	-0.059	-0.155	0.000
31	A	32	ARG	1	0.790	0.866	5.886	1.080	1.080	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.028	-0.018	6.785	-0.227	-0.227	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.018	0.000	8.712	0.216	0.216	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.004	0.001	10.712	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.011	0.006	13.373	0.065	0.065	0.000	0.000	0.000	0.000
36	A	37	HIS	0	-0.044	-0.021	15.721	0.004	0.004	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.001	0.005	19.103	0.015	0.015	0.000	0.000	0.000	0.000
38	A	39	TYR	0	-0.066	-0.063	21.404	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.844	-0.932	25.139	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.077	0.056	28.013	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.071	-0.036	30.634	0.000	0.000	0.000	0.000	0.000	0.000
42	A	43	PRO	0	0.004	-0.008	34.076	0.004	0.004	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.851	-0.933	36.484	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	45	TYR	0	-0.060	-0.027	38.501	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.079	-0.028	38.512	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.087	0.049	42.130	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.848	-0.868	43.821	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	49	PRO	0	-0.050	-0.033	44.888	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	PHE	0	0.026	-0.014	43.017	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.047	0.034	36.615	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	52	GLH	0	-0.004	-0.068	38.461	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.908	-0.947	38.564	-0.059	-0.059	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.039	-0.016	36.756	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.014	0.010	33.094	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.954	0.978	33.438	0.051	0.051	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.870	0.928	33.524	0.061	0.061	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.840	0.922	29.498	0.053	0.053	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.044	0.028	27.663	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.786	-0.877	28.507	-0.117	-0.117	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.757	0.853	29.020	0.108	0.108	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.031	0.033	25.249	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.904	-0.966	24.198	-0.152	-0.152	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.036	-0.015	24.665	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.022	-0.013	21.719	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.004	-0.004	17.910	-0.032	-0.032	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.788	-0.886	20.087	-0.310	-0.310	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.958	-0.968	21.730	-0.299	-0.299	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.012	0.003	17.125	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.855	0.939	17.205	0.287	0.287	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.044	-0.015	18.428	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.028	-0.010	17.499	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.005	-0.024	13.322	-0.057	-0.057	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.045	-0.013	14.795	-0.091	-0.091	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.013	0.027	12.431	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.039	0.009	14.548	0.083	0.083	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.856	0.890	17.199	0.231	0.231	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.945	-0.962	16.842	-0.273	-0.273	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.825	-0.892	13.304	-0.548	-0.548	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.041	-0.018	14.263	-0.059	-0.059	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.004	-0.008	14.779	0.051	0.051	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.013	-0.002	17.899	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.037	-0.022	18.264	0.018	0.018	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.862	-0.897	21.726	-0.048	-0.048	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.007	-0.017	25.066	0.016	0.016	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.016	-0.005	22.793	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	87	PRO	0	0.059	0.003	20.057	0.013	0.013	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.005	0.007	18.144	0.005	0.005	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.816	-0.901	17.954	0.140	0.140	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.034	0.016	19.119	0.018	0.018	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.012	-0.003	13.210	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.030	-0.015	13.436	0.037	0.037	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.001	0.000	15.020	0.031	0.031	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.029	0.006	14.153	0.017	0.017	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.006	-0.001	10.665	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.866	0.942	11.076	-0.297	-0.297	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.032	-0.010	13.294	0.035	0.035	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.823	-0.906	10.842	-0.169	-0.169	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.823	0.919	9.492	-0.322	-0.322	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.003	0.007	6.891	0.050	0.050	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.819	-0.907	2.193	-0.340	1.992	2.580	-2.342	-2.571	-0.016
101	A	102	LEU	0	-0.032	-0.021	2.650	-3.763	-0.431	5.310	-2.044	-6.599	0.017
102	A	103	ILE	0	0.014	0.016	4.960	-1.375	-1.238	0.000	-0.029	-0.108	0.000
103	A	104	VAL	0	-0.001	0.008	6.599	0.120	0.120	0.000	0.000	0.000	0.000
104	A	105	MET	0	0.001	0.005	9.117	0.021	0.021	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.054	0.034	12.510	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.027	0.004	14.891	0.035	0.035	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.914	0.971	16.213	0.164	0.164	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.034	0.015	18.938	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.056	-0.008	21.351	0.017	0.017	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.016	-0.003	24.038	0.004	0.004	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.001	-0.010	26.606	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.024	0.022	26.348	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.008	0.006	23.937	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.016	-0.002	23.491	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.002	-0.038	23.739	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.036	-0.005	18.780	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.046	0.021	16.072	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.027	0.016	19.322	0.004	0.004	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.023	0.007	19.947	0.016	0.016	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.037	0.008	19.284	0.027	0.027	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.046	-0.002	15.406	0.033	0.033	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.023	-0.009	15.469	0.029	0.029	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.750	0.835	17.371	-0.109	-0.109	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.012	-0.001	12.131	0.032	0.032	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.026	-0.020	11.889	0.069	0.069	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.061	-0.018	13.463	0.040	0.040	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.828	-0.893	15.261	0.206	0.206	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.039	-0.015	10.175	0.011	0.011	0.000	0.000	0.000	0.000
129	A	130	PRO	0	-0.054	-0.027	9.676	0.027	0.027	0.000	0.000	0.000	0.000
130	A	131	CYS	0	-0.027	0.007	5.204	-0.057	-0.057	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.003	0.002	2.502	-1.402	-0.412	0.393	-0.347	-1.036	0.002
132	A	133	VAL	0	0.024	0.002	5.390	0.066	0.141	-0.001	-0.001	-0.073	0.000
133	A	134	LEU	0	0.016	0.014	4.664	-0.191	-0.080	-0.001	-0.004	-0.106	0.000
134	A	135	LEU	0	-0.011	-0.013	7.543	-0.073	-0.073	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.008	0.018	10.648	0.008	0.008	0.000	0.000	0.000	0.000

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