FMO DATABASE

FMODB ID: 6688Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1737753.089233
FMO2-HF: Nuclear repulsion	1674126.404826
FMO2-HF: Total energy	-63626.684407
FMO2-MP2: Total energy	-63817.06199

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.
-1.857	0.404	2.443	-1.826	-2.878	0

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 : 0.023 / q_NPA : 0.003

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	0.901	0.932	3.886	0.388	1.950	-0.016	-0.789	-0.757	0.002
4	A	18	ILE	0	-0.001	0.031	7.146	-0.437	-0.437	0.000	0.000	0.000	0.000
5	A	19	LEU	0	-0.026	-0.028	10.115	-0.030	-0.030	0.000	0.000	0.000	0.000
6	A	20	GLY	0	-0.019	-0.021	12.812	-0.048	-0.048	0.000	0.000	0.000	0.000
7	A	21	GLY	0	0.031	0.026	16.120	0.056	0.056	0.000	0.000	0.000	0.000
8	A	22	LYS	1	0.886	0.937	17.910	-0.256	-0.256	0.000	0.000	0.000	0.000
9	A	23	ALA	0	0.055	0.039	14.092	0.009	0.009	0.000	0.000	0.000	0.000
10	A	24	ARG	1	0.906	0.967	13.320	-0.129	-0.129	0.000	0.000	0.000	0.000
11	A	25	GLY	0	0.027	0.015	10.603	-0.047	-0.047	0.000	0.000	0.000	0.000
12	A	26	VAL	0	-0.011	-0.001	9.284	0.305	0.305	0.000	0.000	0.000	0.000
13	A	27	ALA	0	-0.017	-0.008	4.953	-0.178	-0.149	-0.001	-0.007	-0.021	0.000
14	A	28	LEU	0	-0.011	-0.001	5.008	-1.062	-0.976	-0.001	-0.011	-0.073	0.000
15	A	29	LYS	1	0.897	0.930	3.914	1.394	1.675	0.009	-0.070	-0.221	0.000
16	A	30	VAL	0	-0.010	0.007	2.082	-1.491	-1.437	2.454	-0.933	-1.575	-0.002
17	A	31	PRO	0	0.090	0.060	4.872	-0.556	-0.426	-0.001	-0.004	-0.125	0.000
18	A	32	ALA	0	-0.003	-0.018	6.390	-0.205	-0.205	0.000	0.000	0.000	0.000
19	A	33	SER	0	0.019	0.014	7.333	0.018	0.018	0.000	0.000	0.000	0.000
20	A	34	ALA	0	-0.020	0.009	7.248	0.116	0.116	0.000	0.000	0.000	0.000
21	A	35	ARG	1	0.897	0.958	8.647	0.373	0.373	0.000	0.000	0.000	0.000
22	A	36	PRO	0	0.026	0.008	4.211	-0.095	0.024	-0.001	-0.012	-0.106	0.000
23	A	37	SER	0	0.045	-0.017	7.165	0.305	0.305	0.000	0.000	0.000	0.000
24	A	38	PRO	0	-0.008	0.017	8.291	-0.120	-0.120	0.000	0.000	0.000	0.000
25	A	39	VAL	0	0.067	0.020	7.393	0.126	0.126	0.000	0.000	0.000	0.000
26	A	40	ARG	1	0.967	0.979	10.132	0.314	0.314	0.000	0.000	0.000	0.000
27	A	41	LEU	0	-0.008	0.026	13.393	0.041	0.041	0.000	0.000	0.000	0.000
28	A	42	ARG	1	0.884	0.918	8.707	-0.146	-0.146	0.000	0.000	0.000	0.000
29	A	43	LYS	1	0.837	0.906	13.970	0.041	0.041	0.000	0.000	0.000	0.000
30	A	44	ALA	0	0.017	0.010	15.586	0.025	0.025	0.000	0.000	0.000	0.000
31	A	45	LEU	0	-0.013	0.008	16.990	0.010	0.010	0.000	0.000	0.000	0.000
32	A	46	PHE	0	0.038	0.007	15.358	0.013	0.013	0.000	0.000	0.000	0.000
33	A	47	ASP	-1	-0.830	-0.893	19.365	0.029	0.029	0.000	0.000	0.000	0.000
34	A	48	TYR	0	0.030	0.018	21.375	0.003	0.003	0.000	0.000	0.000	0.000
35	A	49	LEU	0	0.016	0.002	20.945	0.004	0.004	0.000	0.000	0.000	0.000
36	A	50	ARG	1	0.769	0.860	18.376	-0.104	-0.104	0.000	0.000	0.000	0.000
37	A	51	LEU	0	-0.027	-0.003	24.359	0.003	0.003	0.000	0.000	0.000	0.000
38	A	52	ARG	1	0.782	0.847	27.030	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	53	TYR	0	-0.011	-0.017	26.119	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	54	PRO	0	0.019	0.017	27.137	0.015	0.015	0.000	0.000	0.000	0.000
41	A	55	ARG	1	0.921	0.954	28.826	-0.079	-0.079	0.000	0.000	0.000	0.000
42	A	56	ARG	1	0.812	0.895	22.792	-0.128	-0.128	0.000	0.000	0.000	0.000
43	A	57	GLY	0	0.083	0.040	26.321	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	58	ARG	1	0.739	0.849	25.380	-0.083	-0.083	0.000	0.000	0.000	0.000
45	A	59	PHE	0	-0.022	-0.027	18.034	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	60	LEU	0	0.017	0.015	21.722	0.018	0.018	0.000	0.000	0.000	0.000
47	A	61	ASP	-1	-0.827	-0.941	15.171	0.154	0.154	0.000	0.000	0.000	0.000
48	A	62	PRO	0	0.011	0.003	18.297	0.014	0.014	0.000	0.000	0.000	0.000
49	A	63	PHE	0	0.023	-0.009	17.404	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	64	ALA	0	-0.010	0.025	14.445	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	65	GLY	0	0.042	0.017	11.005	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	66	SER	0	-0.024	-0.052	7.187	-0.101	-0.101	0.000	0.000	0.000	0.000
53	A	67	GLY	0	0.064	0.025	9.502	0.204	0.204	0.000	0.000	0.000	0.000
54	A	68	ALA	0	-0.048	-0.026	8.069	0.019	0.019	0.000	0.000	0.000	0.000
55	A	69	VAL	0	-0.002	0.011	9.910	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	70	GLY	0	0.088	0.036	13.520	0.003	0.003	0.000	0.000	0.000	0.000
57	A	71	LEU	0	-0.012	-0.008	10.840	0.001	0.001	0.000	0.000	0.000	0.000
58	A	72	GLU	-1	-0.779	-0.861	12.299	0.448	0.448	0.000	0.000	0.000	0.000
59	A	73	ALA	0	0.025	0.020	14.434	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	74	ALA	0	0.058	0.026	16.942	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	75	SER	0	-0.047	-0.043	15.479	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	76	GLU	-1	-0.825	-0.907	17.618	0.143	0.143	0.000	0.000	0.000	0.000
63	A	77	GLY	0	-0.048	-0.008	19.949	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	78	TRP	0	-0.026	-0.007	20.796	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	79	GLU	-1	-0.859	-0.920	22.103	0.153	0.153	0.000	0.000	0.000	0.000
66	A	80	ALA	0	-0.019	-0.005	18.846	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	81	VAL	0	0.002	0.001	20.961	0.014	0.014	0.000	0.000	0.000	0.000
68	A	82	LEU	0	-0.046	-0.010	14.900	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	83	VAL	0	0.007	0.003	18.774	0.007	0.007	0.000	0.000	0.000	0.000
70	A	84	GLU	-1	-0.760	-0.867	15.428	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	85	LYS	1	0.854	0.899	17.597	0.035	0.035	0.000	0.000	0.000	0.000
72	A	86	ASP	-1	-0.794	-0.879	15.124	0.009	0.009	0.000	0.000	0.000	0.000
73	A	87	PRO	0	0.012	0.000	17.020	0.034	0.034	0.000	0.000	0.000	0.000
74	A	88	GLU	-1	-0.955	-0.971	12.636	0.008	0.008	0.000	0.000	0.000	0.000
75	A	89	ALA	0	-0.006	-0.015	12.108	0.076	0.076	0.000	0.000	0.000	0.000
76	A	90	VAL	0	0.016	-0.002	12.955	0.098	0.098	0.000	0.000	0.000	0.000
77	A	91	ARG	1	0.870	0.931	14.306	-0.220	-0.220	0.000	0.000	0.000	0.000
78	A	92	LEU	0	0.003	-0.010	8.558	0.108	0.108	0.000	0.000	0.000	0.000
79	A	93	LEU	0	-0.021	0.003	10.856	0.197	0.197	0.000	0.000	0.000	0.000
80	A	94	LYS	1	0.982	0.987	12.422	-0.154	-0.154	0.000	0.000	0.000	0.000
81	A	95	GLU	-1	-0.818	-0.886	11.983	0.586	0.586	0.000	0.000	0.000	0.000
82	A	96	ASN	0	-0.029	-0.013	7.585	0.417	0.417	0.000	0.000	0.000	0.000
83	A	97	VAL	0	0.010	0.019	11.325	0.024	0.024	0.000	0.000	0.000	0.000
84	A	98	ARG	1	0.924	0.960	14.900	-0.411	-0.411	0.000	0.000	0.000	0.000
85	A	99	ARG	1	0.854	0.921	8.536	-1.745	-1.745	0.000	0.000	0.000	0.000
86	A	100	THR	0	-0.044	-0.033	11.649	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	101	GLY	0	0.011	0.023	14.027	-0.062	-0.062	0.000	0.000	0.000	0.000
88	A	102	LEU	0	-0.066	-0.019	14.987	-0.063	-0.063	0.000	0.000	0.000	0.000
89	A	103	GLY	0	0.022	0.009	18.416	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	104	ALA	0	-0.010	-0.017	17.989	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	105	ARG	1	0.874	0.945	20.045	-0.108	-0.108	0.000	0.000	0.000	0.000
92	A	106	VAL	0	-0.017	-0.012	17.602	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	107	VAL	0	-0.021	-0.021	20.048	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	108	ALA	0	-0.030	-0.015	20.748	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	109	LEU	0	0.046	0.031	21.727	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	110	PRO	0	0.008	0.012	22.788	0.004	0.004	0.000	0.000	0.000	0.000
97	A	111	VAL	0	0.037	0.000	21.576	0.005	0.005	0.000	0.000	0.000	0.000
98	A	112	GLU	-1	-0.923	-0.961	24.383	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	113	VAL	0	0.006	0.019	27.271	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	114	PHE	0	0.031	0.007	25.415	0.005	0.005	0.000	0.000	0.000	0.000
101	A	115	LEU	0	-0.011	-0.005	26.041	0.004	0.004	0.000	0.000	0.000	0.000
102	A	116	PRO	0	-0.039	-0.022	29.035	0.001	0.001	0.000	0.000	0.000	0.000
103	A	117	GLU	-1	-0.866	-0.935	29.919	0.052	0.052	0.000	0.000	0.000	0.000
104	A	118	ALA	0	0.003	-0.006	28.411	0.003	0.003	0.000	0.000	0.000	0.000
105	A	119	LYS	1	0.893	0.948	30.551	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	120	ALA	0	-0.012	0.002	33.451	0.000	0.000	0.000	0.000	0.000	0.000
107	A	121	GLN	0	-0.082	-0.044	29.933	0.002	0.002	0.000	0.000	0.000	0.000
108	A	122	GLY	0	0.015	0.024	34.604	0.003	0.003	0.000	0.000	0.000	0.000
109	A	123	GLU	-1	-0.822	-0.886	28.532	0.099	0.099	0.000	0.000	0.000	0.000
110	A	124	ARG	1	0.834	0.911	31.316	-0.048	-0.048	0.000	0.000	0.000	0.000
111	A	125	PHE	0	0.016	0.002	25.274	0.012	0.012	0.000	0.000	0.000	0.000
112	A	126	THR	0	0.016	0.003	27.113	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	127	VAL	0	-0.029	-0.016	22.459	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	128	ALA	0	0.003	0.015	23.233	0.013	0.013	0.000	0.000	0.000	0.000
115	A	129	PHE	0	-0.013	-0.007	15.744	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	130	MET	0	0.029	0.027	19.290	0.007	0.007	0.000	0.000	0.000	0.000
117	A	131	ALA	0	-0.036	-0.022	15.276	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	132	PRO	0	0.047	0.039	15.606	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	133	PRO	0	0.009	0.002	15.774	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	134	TYR	0	-0.028	-0.062	15.687	0.017	0.017	0.000	0.000	0.000	0.000
121	A	135	ALA	0	0.006	0.022	18.873	0.003	0.003	0.000	0.000	0.000	0.000
122	A	136	MET	0	-0.023	0.001	20.807	0.014	0.014	0.000	0.000	0.000	0.000
123	A	137	ASP	-1	-0.757	-0.882	23.029	-0.078	-0.078	0.000	0.000	0.000	0.000
124	A	138	LEU	0	-0.065	-0.036	19.889	0.007	0.007	0.000	0.000	0.000	0.000
125	A	139	ALA	0	-0.004	-0.006	24.520	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	140	ALA	0	0.031	0.015	28.087	0.008	0.008	0.000	0.000	0.000	0.000
127	A	141	LEU	0	0.000	0.002	22.681	0.008	0.008	0.000	0.000	0.000	0.000
128	A	142	PHE	0	-0.018	-0.030	21.775	0.008	0.008	0.000	0.000	0.000	0.000
129	A	143	GLY	0	0.004	0.012	26.741	0.007	0.007	0.000	0.000	0.000	0.000
130	A	144	GLU	-1	-0.881	-0.945	28.380	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	145	LEU	0	-0.030	-0.028	23.777	0.008	0.008	0.000	0.000	0.000	0.000
132	A	146	LEU	0	-0.037	0.001	27.837	0.007	0.007	0.000	0.000	0.000	0.000
133	A	147	ALA	0	0.027	0.011	30.603	0.005	0.005	0.000	0.000	0.000	0.000
134	A	148	SER	0	-0.089	-0.060	29.559	0.006	0.006	0.000	0.000	0.000	0.000
135	A	149	GLY	0	0.035	0.021	31.832	0.004	0.004	0.000	0.000	0.000	0.000
136	A	150	LEU	0	-0.003	0.001	27.929	0.005	0.005	0.000	0.000	0.000	0.000
137	A	151	VAL	0	-0.049	-0.016	27.665	0.008	0.008	0.000	0.000	0.000	0.000
138	A	152	GLU	-1	-0.821	-0.885	30.363	0.060	0.060	0.000	0.000	0.000	0.000
139	A	153	ALA	0	0.010	-0.009	32.817	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	154	GLY	0	0.028	0.015	33.830	0.004	0.004	0.000	0.000	0.000	0.000
141	A	155	GLY	0	0.008	0.013	29.781	0.002	0.002	0.000	0.000	0.000	0.000
142	A	156	LEU	0	-0.044	-0.026	26.236	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	157	TYR	0	0.076	0.045	25.870	0.010	0.010	0.000	0.000	0.000	0.000
144	A	158	VAL	0	-0.063	-0.046	21.269	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	159	LEU	0	0.033	0.021	22.000	0.003	0.003	0.000	0.000	0.000	0.000
146	A	160	GLN	0	-0.035	-0.035	13.740	0.005	0.005	0.000	0.000	0.000	0.000
147	A	161	HIS	1	0.878	0.929	19.246	0.115	0.115	0.000	0.000	0.000	0.000
148	A	162	PRO	0	0.056	0.024	18.946	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	163	LYS	1	0.781	0.858	19.882	0.224	0.224	0.000	0.000	0.000	0.000
150	A	164	ASP	-1	-0.811	-0.892	22.037	-0.160	-0.160	0.000	0.000	0.000	0.000
151	A	165	LEU	0	-0.013	0.025	23.623	0.011	0.011	0.000	0.000	0.000	0.000
152	A	166	TYR	0	0.004	-0.023	25.489	0.000	0.000	0.000	0.000	0.000	0.000
153	A	167	LEU	0	0.037	0.018	26.871	0.003	0.003	0.000	0.000	0.000	0.000
154	A	168	PRO	0	0.000	0.001	29.847	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	169	LEU	0	-0.014	-0.010	30.478	0.003	0.003	0.000	0.000	0.000	0.000
156	A	170	GLY	0	0.037	0.024	30.844	0.007	0.007	0.000	0.000	0.000	0.000
157	A	171	GLU	-1	-0.888	-0.927	29.454	-0.050	-0.050	0.000	0.000	0.000	0.000
158	A	172	ARG	1	0.845	0.909	25.253	0.100	0.100	0.000	0.000	0.000	0.000
159	A	173	ARG	1	0.887	0.960	22.288	0.041	0.041	0.000	0.000	0.000	0.000
160	A	174	VAL	0	0.030	0.013	21.037	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	175	TYR	0	-0.052	-0.054	16.199	0.005	0.005	0.000	0.000	0.000	0.000
162	A	176	GLY	0	0.009	0.010	16.367	-0.045	-0.045	0.000	0.000	0.000	0.000
163	A	177	GLU	-1	-0.774	-0.879	16.463	-0.231	-0.231	0.000	0.000	0.000	0.000
164	A	178	ASN	0	-0.026	0.008	13.834	0.003	0.003	0.000	0.000	0.000	0.000
165	A	179	ALA	0	-0.004	-0.002	17.559	0.007	0.007	0.000	0.000	0.000	0.000
166	A	180	LEU	0	-0.016	0.006	18.228	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	181	THR	0	0.004	0.010	21.438	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	182	LEU	0	-0.040	-0.019	23.527	0.004	0.004	0.000	0.000	0.000	0.000
169	A	183	VAL	0	0.028	0.011	26.643	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	184	GLU	-1	-0.782	-0.863	29.738	0.010	0.010	0.000	0.000	0.000	0.000
171	A	185	VAL	0	-0.009	0.020	30.774	-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)