FMO DATABASE

FMODB ID: 1NY1Z

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	OptAll
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	-1096314.693424
FMO2-HF: Nuclear repulsion	1046293.104841
FMO2-HF: Total energy	-50021.588584
FMO2-MP2: Total energy	-50169.983358

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.
-33.985	-17.579	18.615	-11.757	-23.262	-0.048

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 : -0.057 / q_NPA : -0.042

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	-0.023	-0.012	3.668	-1.632	0.341	-0.012	-0.946	-1.015	0.001
4	A	5	ILE	0	0.007	0.001	2.436	-0.692	0.562	0.955	-0.480	-1.729	-0.001
5	A	6	LEU	0	-0.004	0.004	4.875	-0.044	-0.008	-0.001	-0.005	-0.029	0.000
6	A	7	LEU	0	-0.010	0.003	8.407	0.132	0.132	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.005	-0.001	10.741	0.059	0.059	0.000	0.000	0.000	0.000
8	A	9	TYR	0	-0.051	-0.060	13.929	-0.058	-0.058	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.751	-0.852	17.046	-0.154	-0.154	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.061	0.033	20.476	0.018	0.018	0.000	0.000	0.000	0.000
11	A	12	SER	0	-0.094	-0.067	20.541	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.756	-0.871	20.556	-0.324	-0.324	0.000	0.000	0.000	0.000
13	A	14	HIS	0	-0.075	-0.020	17.618	-0.062	-0.062	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.031	0.029	16.184	-0.046	-0.046	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.804	0.867	16.082	0.237	0.237	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.904	0.926	15.442	0.324	0.324	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.019	-0.005	12.341	-0.106	-0.106	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.019	-0.001	11.528	-0.154	-0.154	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.964	-0.973	12.430	-0.818	-0.818	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.003	-0.008	8.052	-0.157	-0.157	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.000	-0.004	7.594	-0.434	-0.434	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.859	0.927	7.931	0.407	0.407	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.020	-0.005	9.391	-0.139	-0.139	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.854	-0.931	2.685	-13.750	-9.920	0.888	-2.126	-2.592	-0.025
25	A	26	ALA	0	-0.032	-0.033	4.938	-1.501	-1.414	-0.001	-0.005	-0.081	0.000
26	A	27	GLU	-1	-0.982	-0.982	6.326	-1.549	-1.549	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.020	0.008	6.133	0.044	0.044	0.000	0.000	0.000	0.000
28	A	29	HIS	0	-0.094	-0.050	2.366	-9.546	-5.910	7.306	-3.554	-7.388	-0.038
29	A	30	GLY	0	-0.036	-0.006	5.036	0.732	0.748	-0.001	-0.005	-0.010	0.000
30	A	31	ALA	0	-0.067	-0.020	3.682	0.312	0.515	0.003	-0.054	-0.151	0.000
31	A	32	ARG	1	0.772	0.850	5.781	1.022	1.022	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.015	-0.003	6.959	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.038	-0.007	8.363	0.232	0.232	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.011	-0.009	10.447	0.004	0.004	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.016	-0.001	13.202	0.065	0.065	0.000	0.000	0.000	0.000
36	A	37	HIS	0	-0.049	-0.030	15.360	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.007	-0.007	18.775	0.021	0.021	0.000	0.000	0.000	0.000
38	A	39	TYR	0	-0.072	-0.057	21.310	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.819	-0.917	25.045	0.009	0.009	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.086	0.052	27.735	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.054	-0.016	30.423	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.006	-0.010	33.963	0.005	0.005	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.866	-0.937	36.295	0.000	0.000	0.000	0.000	0.000	0.000
44	A	45	TYR	0	-0.043	-0.016	37.959	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.076	-0.032	38.101	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.082	0.042	41.800	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.862	-0.884	43.695	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	49	PRO	0	-0.048	-0.026	44.673	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	PHE	0	0.031	-0.002	42.514	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.046	0.035	36.424	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	52	GLH	0	0.013	-0.056	38.075	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.920	-0.958	38.251	-0.053	-0.053	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.021	-0.004	36.375	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.018	0.010	32.515	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.940	0.971	33.068	0.044	0.044	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.862	0.918	33.217	0.055	0.055	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.805	0.898	29.016	0.041	0.041	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.038	0.030	27.526	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.810	-0.901	28.336	-0.110	-0.110	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.774	0.874	28.967	0.103	0.103	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.046	0.034	24.949	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.903	-0.961	23.912	-0.139	-0.139	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.026	-0.009	24.238	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.023	-0.014	21.558	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.005	0.003	17.733	-0.032	-0.032	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.763	-0.873	19.786	-0.309	-0.309	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.860	-0.893	21.643	-0.322	-0.322	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.030	0.010	16.919	-0.043	-0.043	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.818	0.910	16.835	0.290	0.290	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.049	-0.014	18.042	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.030	-0.008	17.190	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.012	-0.011	12.964	-0.057	-0.057	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.050	-0.028	14.647	-0.102	-0.102	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.001	0.020	12.526	0.004	0.004	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.020	0.014	14.597	0.078	0.078	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.843	0.885	17.168	0.224	0.224	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.875	-0.933	16.766	-0.253	-0.253	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.846	-0.906	12.671	-0.523	-0.523	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.024	-0.020	14.049	-0.063	-0.063	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.002	0.005	14.244	0.052	0.052	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.003	-0.010	17.622	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.032	-0.016	17.993	0.021	0.021	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.856	-0.906	21.878	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.018	-0.022	25.100	0.016	0.016	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.008	-0.007	23.011	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	87	PRO	0	0.027	0.005	19.885	0.019	0.019	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.002	0.000	18.075	0.008	0.008	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.808	-0.875	17.905	0.194	0.194	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.032	0.018	18.556	0.025	0.025	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.001	0.002	12.888	0.006	0.006	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.022	-0.007	13.631	0.062	0.062	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.043	-0.021	14.894	0.048	0.048	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.037	0.013	14.042	0.025	0.025	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.013	0.006	10.512	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.819	0.914	11.147	-0.354	-0.354	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.031	-0.007	13.771	0.027	0.027	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.805	-0.895	10.822	-0.058	-0.058	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.800	0.905	9.763	-0.365	-0.365	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.017	0.026	6.630	0.028	0.028	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.778	-0.865	2.129	2.145	2.766	3.855	-2.062	-2.415	-0.006
101	A	102	LEU	0	-0.050	-0.015	2.627	-4.511	-0.897	5.431	-2.204	-6.841	0.019
102	A	103	ILE	0	0.018	0.011	4.699	-1.566	-1.392	0.002	-0.056	-0.120	0.000
103	A	104	VAL	0	-0.004	0.005	6.626	0.162	0.162	0.000	0.000	0.000	0.000
104	A	105	MET	0	0.003	0.012	9.204	0.014	0.014	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.059	0.039	12.639	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.008	-0.010	14.559	0.039	0.039	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.884	0.954	16.005	0.165	0.165	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.057	0.025	18.882	-0.034	-0.034	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.068	-0.018	21.183	0.020	0.020	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.036	-0.001	23.909	0.004	0.004	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.008	0.004	26.214	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.045	0.023	26.421	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.012	0.019	24.258	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.030	-0.003	23.346	0.003	0.003	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.017	-0.024	24.076	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.036	0.003	18.506	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.052	0.023	16.394	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.034	0.021	19.573	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.031	-0.040	20.124	0.019	0.019	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.030	0.012	19.635	0.031	0.031	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.042	-0.003	15.529	0.034	0.034	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.018	-0.012	15.634	0.035	0.035	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.742	0.823	17.439	-0.146	-0.146	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.019	0.001	12.345	0.036	0.036	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.009	-0.022	12.018	0.079	0.079	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.044	-0.006	13.685	0.037	0.037	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.812	-0.875	14.852	0.245	0.245	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.000	-0.001	9.748	0.007	0.007	0.000	0.000	0.000	0.000
129	A	130	PRO	0	-0.061	-0.027	9.853	0.015	0.015	0.000	0.000	0.000	0.000
130	A	131	CYS	0	-0.020	0.012	5.583	-0.042	-0.042	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.014	-0.001	2.669	-1.260	-0.405	0.191	-0.257	-0.788	0.002
132	A	133	VAL	0	0.035	0.009	5.449	0.197	0.197	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.021	0.015	4.794	-0.254	-0.147	-0.001	-0.003	-0.103	0.000
134	A	135	LEU	0	-0.021	-0.012	7.735	-0.114	-0.114	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.006	0.021	10.980	-0.009	-0.009	0.000	0.000	0.000	0.000

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