FMO DATABASE

FMODB ID: 7G55K

Calculation Name: 1WS6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WS6

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SJT0

Base Structure: X-ray

Registration Date: 2023-06-19

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	-1735894.998188
FMO2-HF: Nuclear repulsion	1672269.881334
FMO2-HF: Total energy	-63625.116854
FMO2-MP2: Total energy	-63815.677547

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:15:VAL)

Summations of interaction energy for fragment #1(A:15:VAL)

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.
-2.147	1.086	0.79	-1.354	-2.671	-0.002

Interaction energy analysis for fragmet #1(A:15:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.008

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	17	ARG	1	0.915	0.944	3.806	0.014	1.687	-0.025	-0.725	-0.922	0.002
4	A	18	ILE	0	0.006	0.026	6.801	-0.471	-0.471	0.000	0.000	0.000	0.000
5	A	19	LEU	0	-0.067	-0.063	9.554	-0.047	-0.047	0.000	0.000	0.000	0.000
6	A	20	GLY	0	-0.027	-0.017	12.365	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	21	GLY	0	0.040	0.032	15.700	0.052	0.052	0.000	0.000	0.000	0.000
8	A	22	LYS	1	0.959	0.964	17.285	-0.251	-0.251	0.000	0.000	0.000	0.000
9	A	23	ALA	0	0.038	0.032	13.308	0.018	0.018	0.000	0.000	0.000	0.000
10	A	24	ARG	1	0.930	0.973	12.682	-0.128	-0.128	0.000	0.000	0.000	0.000
11	A	25	GLY	0	0.005	0.002	10.093	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	26	VAL	0	0.013	0.007	8.784	0.327	0.327	0.000	0.000	0.000	0.000
13	A	27	ALA	0	-0.051	-0.029	4.639	-0.239	-0.182	-0.001	-0.019	-0.038	0.000
14	A	28	LEU	0	-0.034	-0.024	4.614	-1.252	-1.122	-0.001	-0.028	-0.102	0.000
15	A	29	LYS	1	0.913	0.960	3.654	1.661	2.159	0.052	-0.167	-0.384	0.000
16	A	30	VAL	0	-0.002	-0.016	2.388	-1.484	-0.820	0.767	-0.406	-1.025	-0.004
17	A	31	PRO	0	0.051	0.046	4.982	-0.726	-0.624	-0.001	-0.001	-0.100	0.000
18	A	32	ALA	0	0.002	-0.013	6.584	-0.180	-0.180	0.000	0.000	0.000	0.000
19	A	33	SER	0	0.014	0.007	7.502	0.014	0.014	0.000	0.000	0.000	0.000
20	A	34	ALA	0	-0.009	0.017	7.213	0.126	0.126	0.000	0.000	0.000	0.000
21	A	35	ARG	1	0.894	0.994	8.522	0.354	0.354	0.000	0.000	0.000	0.000
22	A	36	PRO	0	0.023	-0.008	4.371	-0.097	0.012	-0.001	-0.008	-0.100	0.000
23	A	37	SER	0	0.034	-0.040	7.376	0.292	0.292	0.000	0.000	0.000	0.000
24	A	38	PRO	0	0.004	0.018	8.558	-0.090	-0.090	0.000	0.000	0.000	0.000
25	A	39	VAL	0	0.087	0.030	6.843	0.120	0.120	0.000	0.000	0.000	0.000
26	A	40	ARG	1	0.979	0.984	9.621	0.350	0.350	0.000	0.000	0.000	0.000
27	A	41	LEU	0	-0.006	0.025	12.643	0.041	0.041	0.000	0.000	0.000	0.000
28	A	42	ARG	1	0.953	0.970	7.908	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	43	LYS	1	0.929	0.965	13.152	0.067	0.067	0.000	0.000	0.000	0.000
30	A	44	ALA	0	-0.008	0.009	14.768	0.024	0.024	0.000	0.000	0.000	0.000
31	A	45	LEU	0	-0.011	-0.007	17.177	0.015	0.015	0.000	0.000	0.000	0.000
32	A	46	PHE	0	0.056	0.004	15.150	0.010	0.010	0.000	0.000	0.000	0.000
33	A	47	ASP	-1	-0.856	-0.922	19.016	0.033	0.033	0.000	0.000	0.000	0.000
34	A	48	TYR	0	-0.037	-0.005	20.793	0.004	0.004	0.000	0.000	0.000	0.000
35	A	49	LEU	0	0.044	0.016	20.361	0.004	0.004	0.000	0.000	0.000	0.000
36	A	50	ARG	1	0.796	0.916	18.425	-0.104	-0.104	0.000	0.000	0.000	0.000
37	A	51	LEU	0	-0.045	-0.011	24.348	0.001	0.001	0.000	0.000	0.000	0.000
38	A	52	ARG	1	0.798	0.877	26.527	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	53	TYR	0	-0.014	-0.022	25.793	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	54	PRO	0	0.018	0.011	26.926	0.016	0.016	0.000	0.000	0.000	0.000
41	A	55	ARG	1	0.943	0.967	28.756	-0.080	-0.080	0.000	0.000	0.000	0.000
42	A	56	ARG	1	0.803	0.899	22.958	-0.131	-0.131	0.000	0.000	0.000	0.000
43	A	57	GLY	0	0.110	0.062	26.155	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	58	ARG	1	0.833	0.929	25.120	-0.086	-0.086	0.000	0.000	0.000	0.000
45	A	59	PHE	0	-0.006	-0.009	17.867	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	60	LEU	0	0.002	0.001	21.817	0.018	0.018	0.000	0.000	0.000	0.000
47	A	61	ASP	-1	-0.842	-0.965	15.268	0.119	0.119	0.000	0.000	0.000	0.000
48	A	62	PRO	0	0.004	0.006	18.236	0.017	0.017	0.000	0.000	0.000	0.000
49	A	63	PHE	0	-0.011	-0.025	17.164	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	64	ALA	0	0.015	0.040	14.287	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	65	GLY	0	0.084	0.028	11.232	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	66	SER	0	-0.043	-0.037	7.544	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	67	GLY	0	0.074	0.028	9.493	0.172	0.172	0.000	0.000	0.000	0.000
54	A	68	ALA	0	-0.060	-0.024	7.865	0.029	0.029	0.000	0.000	0.000	0.000
55	A	69	VAL	0	0.017	0.020	9.554	0.027	0.027	0.000	0.000	0.000	0.000
56	A	70	GLY	0	0.095	0.041	13.106	0.012	0.012	0.000	0.000	0.000	0.000
57	A	71	LEU	0	-0.030	-0.027	10.473	0.011	0.011	0.000	0.000	0.000	0.000
58	A	72	GLU	-1	-0.782	-0.859	12.494	0.442	0.442	0.000	0.000	0.000	0.000
59	A	73	ALA	0	0.035	0.020	14.054	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	74	ALA	0	0.020	0.014	16.552	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	75	SER	0	-0.049	-0.052	14.985	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	76	GLU	-1	-0.885	-0.947	16.997	0.168	0.168	0.000	0.000	0.000	0.000
63	A	77	GLY	0	-0.064	-0.024	19.577	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	78	TRP	0	-0.025	0.002	20.464	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	79	GLU	-1	-0.902	-0.951	21.745	0.162	0.162	0.000	0.000	0.000	0.000
66	A	80	ALA	0	-0.021	-0.019	18.742	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	81	VAL	0	-0.002	0.003	20.757	0.014	0.014	0.000	0.000	0.000	0.000
68	A	82	LEU	0	-0.043	-0.013	14.615	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	83	VAL	0	0.018	0.021	18.603	0.008	0.008	0.000	0.000	0.000	0.000
70	A	84	GLU	-1	-0.866	-0.940	15.014	0.010	0.010	0.000	0.000	0.000	0.000
71	A	85	LYS	1	0.968	0.972	18.181	0.053	0.053	0.000	0.000	0.000	0.000
72	A	86	ASP	-1	-0.855	-0.919	15.554	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	87	PRO	0	0.024	0.002	16.685	0.034	0.034	0.000	0.000	0.000	0.000
74	A	88	GLU	-1	-0.921	-0.958	13.872	0.006	0.006	0.000	0.000	0.000	0.000
75	A	89	ALA	0	0.001	0.007	12.147	0.069	0.069	0.000	0.000	0.000	0.000
76	A	90	VAL	0	0.030	0.008	12.876	0.105	0.105	0.000	0.000	0.000	0.000
77	A	91	ARG	1	0.929	0.976	14.507	-0.132	-0.132	0.000	0.000	0.000	0.000
78	A	92	LEU	0	0.040	-0.007	8.218	0.094	0.094	0.000	0.000	0.000	0.000
79	A	93	LEU	0	-0.026	-0.003	10.985	0.196	0.196	0.000	0.000	0.000	0.000
80	A	94	LYS	1	0.958	0.978	12.562	-0.161	-0.161	0.000	0.000	0.000	0.000
81	A	95	GLU	-1	-0.930	-0.964	11.451	0.675	0.675	0.000	0.000	0.000	0.000
82	A	96	ASN	0	-0.060	-0.043	7.586	0.490	0.490	0.000	0.000	0.000	0.000
83	A	97	VAL	0	0.024	0.021	11.076	0.046	0.046	0.000	0.000	0.000	0.000
84	A	98	ARG	1	0.946	0.968	14.518	-0.444	-0.444	0.000	0.000	0.000	0.000
85	A	99	ARG	1	0.850	0.937	8.288	-1.997	-1.997	0.000	0.000	0.000	0.000
86	A	100	THR	0	-0.047	-0.031	11.208	-0.035	-0.035	0.000	0.000	0.000	0.000
87	A	101	GLY	0	0.019	0.030	13.524	-0.071	-0.071	0.000	0.000	0.000	0.000
88	A	102	LEU	0	-0.051	-0.011	14.779	-0.072	-0.072	0.000	0.000	0.000	0.000
89	A	103	GLY	0	-0.003	0.002	17.832	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	104	ALA	0	-0.004	-0.013	17.721	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	105	ARG	1	0.974	1.001	19.776	-0.128	-0.128	0.000	0.000	0.000	0.000
92	A	106	VAL	0	-0.015	-0.008	17.321	0.004	0.004	0.000	0.000	0.000	0.000
93	A	107	VAL	0	-0.033	-0.024	19.882	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	108	ALA	0	-0.011	-0.010	20.568	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	109	LEU	0	0.048	0.025	21.514	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	110	PRO	0	0.019	0.011	22.459	0.002	0.002	0.000	0.000	0.000	0.000
97	A	111	VAL	0	0.061	0.011	21.460	0.007	0.007	0.000	0.000	0.000	0.000
98	A	112	GLU	-1	-0.941	-0.976	24.175	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	113	VAL	0	0.012	0.026	27.019	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	114	PHE	0	0.023	-0.005	25.138	0.005	0.005	0.000	0.000	0.000	0.000
101	A	115	LEU	0	-0.010	0.010	25.845	0.004	0.004	0.000	0.000	0.000	0.000
102	A	116	PRO	0	-0.052	-0.026	28.774	0.002	0.002	0.000	0.000	0.000	0.000
103	A	117	GLU	-1	-0.866	-0.948	30.388	0.049	0.049	0.000	0.000	0.000	0.000
104	A	118	ALA	0	-0.007	-0.005	28.367	0.003	0.003	0.000	0.000	0.000	0.000
105	A	119	LYS	1	0.890	0.938	30.477	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	120	ALA	0	-0.001	0.013	33.383	0.001	0.001	0.000	0.000	0.000	0.000
107	A	121	GLN	0	-0.078	-0.025	30.676	0.000	0.000	0.000	0.000	0.000	0.000
108	A	122	GLY	0	-0.009	-0.001	34.690	0.003	0.003	0.000	0.000	0.000	0.000
109	A	123	GLU	-1	-0.905	-0.940	29.469	0.092	0.092	0.000	0.000	0.000	0.000
110	A	124	ARG	1	0.912	0.939	30.631	-0.050	-0.050	0.000	0.000	0.000	0.000
111	A	125	PHE	0	-0.037	-0.024	24.902	0.012	0.012	0.000	0.000	0.000	0.000
112	A	126	THR	0	0.016	0.011	26.929	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	127	VAL	0	-0.026	-0.011	22.304	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	128	ALA	0	0.001	0.018	22.998	0.014	0.014	0.000	0.000	0.000	0.000
115	A	129	PHE	0	-0.026	-0.009	15.521	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	130	MET	0	0.037	0.029	19.354	0.008	0.008	0.000	0.000	0.000	0.000
117	A	131	ALA	0	-0.027	-0.020	15.303	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	132	PRO	0	0.017	0.027	15.897	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	133	PRO	0	0.018	-0.002	16.223	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	134	TYR	0	-0.024	-0.076	15.995	0.012	0.012	0.000	0.000	0.000	0.000
121	A	135	ALA	0	0.012	0.034	19.121	0.005	0.005	0.000	0.000	0.000	0.000
122	A	136	MET	0	-0.026	-0.009	21.117	0.015	0.015	0.000	0.000	0.000	0.000
123	A	137	ASP	-1	-0.813	-0.905	23.219	-0.083	-0.083	0.000	0.000	0.000	0.000
124	A	138	LEU	0	-0.063	-0.041	20.139	0.009	0.009	0.000	0.000	0.000	0.000
125	A	139	ALA	0	0.025	-0.006	24.462	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	140	ALA	0	0.041	0.053	27.832	0.009	0.009	0.000	0.000	0.000	0.000
127	A	141	LEU	0	0.000	-0.007	22.774	0.007	0.007	0.000	0.000	0.000	0.000
128	A	142	PHE	0	-0.018	-0.026	21.835	0.007	0.007	0.000	0.000	0.000	0.000
129	A	143	GLY	0	0.017	0.011	26.736	0.008	0.008	0.000	0.000	0.000	0.000
130	A	144	GLU	-1	-0.889	-0.947	28.369	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	145	LEU	0	-0.066	-0.038	24.201	0.008	0.008	0.000	0.000	0.000	0.000
132	A	146	LEU	0	-0.042	-0.027	27.913	0.007	0.007	0.000	0.000	0.000	0.000
133	A	147	ALA	0	0.028	0.027	30.452	0.004	0.004	0.000	0.000	0.000	0.000
134	A	148	SER	0	-0.119	-0.055	29.698	0.007	0.007	0.000	0.000	0.000	0.000
135	A	149	GLY	0	0.058	0.019	32.069	0.004	0.004	0.000	0.000	0.000	0.000
136	A	150	LEU	0	-0.032	-0.021	27.803	0.005	0.005	0.000	0.000	0.000	0.000
137	A	151	VAL	0	-0.067	-0.020	27.503	0.009	0.009	0.000	0.000	0.000	0.000
138	A	152	GLU	-1	-0.879	-0.916	30.212	0.055	0.055	0.000	0.000	0.000	0.000
139	A	153	ALA	0	0.012	-0.007	32.589	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	154	GLY	0	-0.006	-0.014	33.669	0.004	0.004	0.000	0.000	0.000	0.000
141	A	155	GLY	0	0.009	0.006	29.644	0.002	0.002	0.000	0.000	0.000	0.000
142	A	156	LEU	0	-0.032	-0.033	25.752	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	157	TYR	0	0.080	0.058	25.573	0.010	0.010	0.000	0.000	0.000	0.000
144	A	158	VAL	0	-0.048	-0.033	20.762	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	159	LEU	0	0.019	0.011	21.816	0.002	0.002	0.000	0.000	0.000	0.000
146	A	160	GLN	0	-0.021	-0.027	13.638	0.017	0.017	0.000	0.000	0.000	0.000
147	A	161	HIS	1	0.842	0.916	19.245	0.125	0.125	0.000	0.000	0.000	0.000
148	A	162	PRO	0	0.041	0.024	19.347	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	163	LYS	1	0.894	0.946	20.264	0.220	0.220	0.000	0.000	0.000	0.000
150	A	164	ASP	-1	-0.825	-0.922	22.242	-0.156	-0.156	0.000	0.000	0.000	0.000
151	A	165	LEU	0	-0.011	0.027	24.079	0.012	0.012	0.000	0.000	0.000	0.000
152	A	166	TYR	0	0.006	-0.033	25.741	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	167	LEU	0	-0.006	-0.001	26.131	0.004	0.004	0.000	0.000	0.000	0.000
154	A	168	PRO	0	0.005	0.004	29.764	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	169	LEU	0	-0.010	-0.014	30.145	0.003	0.003	0.000	0.000	0.000	0.000
156	A	170	GLY	0	0.039	0.030	30.396	0.007	0.007	0.000	0.000	0.000	0.000
157	A	171	GLU	-1	-0.878	-0.917	29.099	-0.051	-0.051	0.000	0.000	0.000	0.000
158	A	172	ARG	1	0.847	0.920	25.080	0.103	0.103	0.000	0.000	0.000	0.000
159	A	173	ARG	1	0.920	0.970	21.717	0.050	0.050	0.000	0.000	0.000	0.000
160	A	174	VAL	0	0.017	0.008	20.664	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	175	TYR	0	-0.045	-0.042	15.804	0.005	0.005	0.000	0.000	0.000	0.000
162	A	176	GLY	0	-0.019	-0.009	16.232	-0.039	-0.039	0.000	0.000	0.000	0.000
163	A	177	GLU	-1	-0.819	-0.918	16.104	-0.256	-0.256	0.000	0.000	0.000	0.000
164	A	178	ASN	0	-0.014	0.022	13.951	0.024	0.024	0.000	0.000	0.000	0.000
165	A	179	ALA	0	-0.001	0.008	17.624	0.008	0.008	0.000	0.000	0.000	0.000
166	A	180	LEU	0	-0.017	-0.002	17.989	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	181	THR	0	0.015	0.004	21.366	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	182	LEU	0	-0.051	-0.029	23.400	0.005	0.005	0.000	0.000	0.000	0.000
169	A	183	VAL	0	0.043	0.020	26.480	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	184	GLU	-1	-0.823	-0.908	29.347	0.005	0.005	0.000	0.000	0.000	0.000
171	A	185	VAL	0	0.046	0.051	31.415	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:VAL)