FMO DATABASE

FMODB ID: YV152

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1093079.161232
FMO2-HF: Nuclear repulsion	1043058.560294
FMO2-HF: Total energy	-50020.600938
FMO2-MP2: Total energy	-50169.025019

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.
-30.688	-12.747	11.868	-9.65	-20.157	-0.032

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 : -0.042 / q_NPA : -0.031

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	-0.006	0.013	3.697	-2.243	0.283	-0.026	-1.218	-1.283	0.000
4	A	5	ILE	0	0.032	0.025	2.891	-0.623	0.514	0.233	-0.231	-1.139	0.000
5	A	6	LEU	0	-0.006	0.006	5.021	0.064	0.094	-0.001	-0.003	-0.025	0.000
6	A	7	LEU	0	-0.018	0.001	8.563	0.093	0.093	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.012	-0.003	11.055	0.054	0.054	0.000	0.000	0.000	0.000
8	A	9	TYR	0	-0.014	-0.025	14.331	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.778	-0.890	17.126	-0.169	-0.169	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.048	0.018	20.353	0.019	0.019	0.000	0.000	0.000	0.000
11	A	12	SER	0	-0.083	-0.041	20.630	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.788	-0.911	21.015	-0.296	-0.296	0.000	0.000	0.000	0.000
13	A	14	HIS	0	-0.078	-0.038	17.977	-0.048	-0.048	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.032	0.021	16.647	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.910	0.946	16.491	0.237	0.237	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.922	0.961	16.041	0.310	0.310	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.011	-0.010	12.665	-0.084	-0.084	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.024	0.004	11.920	-0.130	-0.130	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.957	-0.965	12.679	-0.730	-0.730	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.025	-0.018	8.378	-0.115	-0.115	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.017	0.003	8.011	-0.334	-0.334	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.941	0.979	8.264	0.401	0.401	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.018	-0.005	9.835	-0.126	-0.126	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.882	-0.945	3.062	-9.720	-7.140	0.192	-1.306	-1.465	-0.012
25	A	26	ALA	0	-0.022	-0.025	5.259	-1.242	-1.242	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.995	-0.994	6.579	-1.510	-1.510	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.016	0.010	6.331	0.119	0.119	0.000	0.000	0.000	0.000
28	A	29	HIS	0	-0.100	-0.049	2.687	-6.769	-2.357	2.583	-2.110	-4.885	-0.020
29	A	30	GLY	0	-0.034	0.003	4.808	0.517	0.535	-0.001	-0.006	-0.011	0.000
30	A	31	ALA	0	-0.085	-0.034	3.832	0.170	0.421	0.003	-0.086	-0.168	0.000
31	A	32	ARG	1	0.844	0.917	5.865	1.028	1.028	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.016	-0.018	6.728	-0.215	-0.215	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.020	0.001	8.646	0.195	0.195	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.004	0.001	10.723	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.011	0.007	13.373	0.059	0.059	0.000	0.000	0.000	0.000
36	A	37	HIS	0	-0.039	-0.019	15.760	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.001	0.008	19.145	0.015	0.015	0.000	0.000	0.000	0.000
38	A	39	TYR	0	-0.032	-0.022	21.473	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.901	-0.960	25.205	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.071	0.033	28.090	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.075	-0.030	30.717	0.000	0.000	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.004	-0.011	34.152	0.004	0.004	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.809	-0.919	36.574	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	45	TYR	0	-0.089	-0.036	38.367	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.075	-0.028	38.617	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.083	0.047	42.210	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.859	-0.891	43.873	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	49	PRO	0	-0.047	-0.028	44.939	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	PHE	0	0.042	0.000	42.988	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.041	0.028	36.658	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	52	GLH	0	-0.013	-0.054	38.520	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.988	-0.997	38.607	-0.053	-0.053	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.036	-0.020	36.732	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.006	0.004	33.350	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.965	0.980	33.480	0.050	0.050	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.966	0.986	33.547	0.063	0.063	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.873	0.951	29.693	0.056	0.056	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.044	0.029	27.575	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.902	-0.946	28.525	-0.110	-0.110	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.848	0.920	29.020	0.107	0.107	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.036	0.031	25.287	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.892	-0.964	24.210	-0.142	-0.142	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.026	-0.008	24.650	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.013	-0.009	21.637	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.016	-0.012	17.864	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.920	-0.965	20.058	-0.281	-0.281	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.985	-0.982	21.674	-0.279	-0.279	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.016	0.005	17.029	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.898	0.964	17.144	0.269	0.269	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.049	-0.020	18.343	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.055	-0.026	17.606	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.037	-0.037	13.272	-0.054	-0.054	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.058	-0.018	14.679	-0.083	-0.083	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.013	0.028	12.409	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.026	0.000	14.429	0.083	0.083	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.946	0.943	17.144	0.209	0.209	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.943	-0.961	16.906	-0.251	-0.251	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.847	-0.908	13.100	-0.481	-0.481	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.030	-0.014	14.245	-0.057	-0.057	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.001	-0.012	14.812	0.047	0.047	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.011	-0.002	17.926	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.043	-0.026	18.240	0.017	0.017	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.889	-0.935	21.800	-0.046	-0.046	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.006	-0.017	25.164	0.015	0.015	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.015	-0.005	22.424	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	87	PRO	0	0.050	-0.003	20.196	0.011	0.011	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.016	-0.001	17.713	0.003	0.003	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.890	-0.950	17.481	0.110	0.110	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.054	0.027	18.876	0.017	0.017	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.012	-0.003	13.193	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.035	-0.022	13.067	0.033	0.033	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.020	-0.006	14.744	0.029	0.029	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.029	0.005	14.172	0.019	0.019	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.007	-0.006	10.419	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.873	0.944	10.896	-0.258	-0.258	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.027	-0.006	13.274	0.039	0.039	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.859	-0.928	10.921	-0.135	-0.135	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.837	0.920	9.297	-0.395	-0.395	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.001	0.008	6.883	0.072	0.072	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.826	-0.913	2.223	-0.608	0.964	2.748	-1.977	-2.343	-0.011
101	A	102	LEU	0	-0.014	-0.020	2.673	-4.742	-0.964	5.589	-2.240	-7.126	0.008
102	A	103	ILE	0	0.019	0.019	4.715	-1.355	-1.168	0.003	-0.060	-0.130	0.000
103	A	104	VAL	0	-0.003	0.007	6.664	0.083	0.083	0.000	0.000	0.000	0.000
104	A	105	MET	0	0.003	0.002	9.089	0.022	0.022	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.053	0.035	12.493	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.028	0.007	14.863	0.030	0.030	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.916	0.956	16.169	0.178	0.178	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.049	0.024	18.916	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.059	-0.005	21.320	0.015	0.015	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.010	-0.006	23.868	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.006	-0.007	26.319	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.013	0.020	26.047	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.002	0.004	23.669	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.014	0.003	23.259	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.015	-0.037	23.551	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.015	0.004	18.335	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.042	0.011	15.755	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.018	0.019	19.089	0.006	0.006	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.022	0.011	19.656	0.014	0.014	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.053	0.012	18.754	0.025	0.025	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.050	0.008	15.130	0.030	0.030	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.008	-0.001	15.140	0.021	0.021	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.843	0.912	17.021	-0.081	-0.081	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.013	0.002	11.711	0.028	0.028	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.034	-0.021	11.871	0.055	0.055	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.059	-0.021	13.115	0.034	0.034	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.881	-0.940	14.915	0.176	0.176	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.041	-0.013	9.797	0.016	0.016	0.000	0.000	0.000	0.000
129	A	130	PRO	0	-0.052	-0.023	9.270	0.024	0.024	0.000	0.000	0.000	0.000
130	A	131	CYS	0	-0.038	0.003	4.594	-0.106	-0.017	-0.001	-0.005	-0.083	0.000
131	A	132	PRO	0	-0.002	0.002	2.524	-1.518	-0.352	0.548	-0.403	-1.311	0.003
132	A	133	VAL	0	0.041	0.013	5.100	0.123	0.208	-0.001	-0.002	-0.082	0.000
133	A	134	LEU	0	0.011	0.004	4.709	-0.174	-0.064	-0.001	-0.003	-0.106	0.000
134	A	135	LEU	0	-0.021	-0.012	7.485	-0.038	-0.038	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.017	0.007	10.516	0.010	0.010	0.000	0.000	0.000	0.000

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