FMO DATABASE

FMODB ID: Q161Y

Calculation Name: 1WY6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WY6

Chain ID: A

ChEMBL ID:

UniProt ID: Q970G9

Base Structure: X-ray

Registration Date: 2023-06-20

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	158
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1565811.248412
FMO2-HF: Nuclear repulsion	1501279.148831
FMO2-HF: Total energy	-64532.099582
FMO2-MP2: Total energy	-64717.685458

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:7:GLU)

Summations of interaction energy for fragment #1(A:7:GLU)

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.
-101.579	-98.41	16.15	-8.586	-10.732	0.079

Interaction energy analysis for fragmet #1(A:7:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.835 / q_NPA : -0.938

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	9	ILE	0	0.038	0.005	1.834	-31.994	-31.785	13.263	-6.493	-6.979	0.066
4	A	10	ARG	1	0.939	0.971	2.137	-66.528	-64.023	2.887	-1.964	-3.427	0.013
5	A	11	LYS	1	0.903	0.941	4.313	-39.345	-38.890	0.000	-0.129	-0.326	0.000
6	A	12	LEU	0	0.031	0.029	6.074	-5.426	-5.426	0.000	0.000	0.000	0.000
7	A	13	MET	0	-0.010	-0.005	6.926	-5.558	-5.558	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.900	-0.943	8.396	22.313	22.313	0.000	0.000	0.000	0.000
9	A	15	ALA	0	0.017	0.008	10.259	-2.515	-2.515	0.000	0.000	0.000	0.000
10	A	16	LYS	1	0.872	0.936	11.425	-22.633	-22.633	0.000	0.000	0.000	0.000
11	A	17	LYS	1	0.895	0.955	12.299	-23.549	-23.549	0.000	0.000	0.000	0.000
12	A	18	PHE	0	0.027	0.023	12.666	-1.150	-1.150	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.022	-0.002	15.729	-1.134	-1.134	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.052	-0.024	16.504	-0.849	-0.849	0.000	0.000	0.000	0.000
15	A	21	ASP	-1	-0.909	-0.955	18.970	14.996	14.996	0.000	0.000	0.000	0.000
16	A	22	GLY	0	-0.036	-0.031	20.934	-0.697	-0.697	0.000	0.000	0.000	0.000
17	A	23	TYR	0	-0.056	-0.003	18.922	-0.509	-0.509	0.000	0.000	0.000	0.000
18	A	24	ILE	0	0.008	-0.026	18.760	1.009	1.009	0.000	0.000	0.000	0.000
19	A	25	ASP	-1	-0.826	-0.913	18.913	14.215	14.215	0.000	0.000	0.000	0.000
20	A	26	GLU	-1	-0.859	-0.930	16.055	15.474	15.474	0.000	0.000	0.000	0.000
21	A	27	GLY	0	0.018	-0.005	14.265	1.317	1.317	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.002	-0.009	14.210	1.441	1.441	0.000	0.000	0.000	0.000
23	A	29	LYS	1	0.879	0.937	13.601	-18.101	-18.101	0.000	0.000	0.000	0.000
24	A	30	ILE	0	-0.018	-0.010	8.981	0.981	0.981	0.000	0.000	0.000	0.000
25	A	31	VAL	0	0.022	0.007	10.676	1.901	1.901	0.000	0.000	0.000	0.000
26	A	32	LEU	0	-0.019	-0.003	12.648	0.719	0.719	0.000	0.000	0.000	0.000
27	A	33	GLU	-1	-0.887	-0.926	9.790	22.799	22.799	0.000	0.000	0.000	0.000
28	A	34	ILE	0	0.000	-0.003	6.271	0.895	0.895	0.000	0.000	0.000	0.000
29	A	35	THR	0	-0.067	-0.032	9.770	0.234	0.234	0.000	0.000	0.000	0.000
30	A	36	LYS	1	0.899	0.955	12.645	-19.045	-19.045	0.000	0.000	0.000	0.000
31	A	37	SER	0	-0.041	-0.011	8.926	0.495	0.495	0.000	0.000	0.000	0.000
32	A	38	SER	0	-0.035	-0.008	8.206	1.519	1.519	0.000	0.000	0.000	0.000
33	A	39	THR	0	0.044	0.008	10.314	-1.932	-1.932	0.000	0.000	0.000	0.000
34	A	40	LYS	1	0.970	0.960	11.288	-15.762	-15.762	0.000	0.000	0.000	0.000
35	A	41	SER	0	-0.063	-0.023	12.481	0.492	0.492	0.000	0.000	0.000	0.000
36	A	42	GLU	-1	-0.991	-0.984	6.626	44.007	44.007	0.000	0.000	0.000	0.000
37	A	43	TYR	0	0.020	0.005	7.893	3.321	3.321	0.000	0.000	0.000	0.000
38	A	44	ASN	0	0.019	0.014	9.425	-1.820	-1.820	0.000	0.000	0.000	0.000
39	A	45	TRP	0	0.029	-0.003	6.330	-3.436	-3.436	0.000	0.000	0.000	0.000
40	A	46	PHE	0	-0.015	-0.003	9.965	-1.113	-1.113	0.000	0.000	0.000	0.000
41	A	47	ILE	0	0.051	0.025	11.731	-1.135	-1.135	0.000	0.000	0.000	0.000
42	A	48	CYS	0	-0.064	-0.016	15.363	-0.335	-0.335	0.000	0.000	0.000	0.000
43	A	49	ASN	0	0.022	0.023	12.836	-1.193	-1.193	0.000	0.000	0.000	0.000
44	A	50	LEU	0	-0.010	-0.005	14.956	-0.720	-0.720	0.000	0.000	0.000	0.000
45	A	51	LEU	0	0.008	-0.015	16.342	-0.972	-0.972	0.000	0.000	0.000	0.000
46	A	52	GLU	-1	-0.884	-0.921	18.474	13.871	13.871	0.000	0.000	0.000	0.000
47	A	53	SER	0	-0.062	-0.043	18.177	-0.142	-0.142	0.000	0.000	0.000	0.000
48	A	54	ILE	0	-0.059	-0.013	19.272	-0.306	-0.306	0.000	0.000	0.000	0.000
49	A	55	ASP	-1	-0.740	-0.854	20.953	11.246	11.246	0.000	0.000	0.000	0.000
50	A	56	CYS	0	0.052	0.025	24.389	0.035	0.035	0.000	0.000	0.000	0.000
51	A	57	ARG	1	0.841	0.918	26.582	-11.545	-11.545	0.000	0.000	0.000	0.000
52	A	58	TYR	0	-0.003	0.008	22.718	-0.450	-0.450	0.000	0.000	0.000	0.000
53	A	59	MET	0	-0.012	0.025	22.606	0.121	0.121	0.000	0.000	0.000	0.000
54	A	60	PHE	0	0.030	-0.004	23.367	0.381	0.381	0.000	0.000	0.000	0.000
55	A	61	GLN	0	0.034	0.032	24.752	0.121	0.121	0.000	0.000	0.000	0.000
56	A	62	VAL	0	-0.011	-0.006	18.679	0.305	0.305	0.000	0.000	0.000	0.000
57	A	63	LEU	0	-0.033	-0.021	20.754	0.484	0.484	0.000	0.000	0.000	0.000
58	A	64	ASP	-1	-0.860	-0.912	22.526	11.757	11.757	0.000	0.000	0.000	0.000
59	A	65	LYS	1	0.796	0.905	21.398	-13.430	-13.430	0.000	0.000	0.000	0.000
60	A	66	ILE	0	-0.009	-0.022	16.003	0.395	0.395	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.041	0.022	18.704	0.688	0.688	0.000	0.000	0.000	0.000
62	A	68	SER	0	-0.031	-0.020	20.284	0.475	0.475	0.000	0.000	0.000	0.000
63	A	69	TYR	0	0.004	0.015	16.350	-0.043	-0.043	0.000	0.000	0.000	0.000
64	A	70	PHE	0	-0.052	-0.031	12.818	1.423	1.423	0.000	0.000	0.000	0.000
65	A	71	ASP	-1	-0.843	-0.886	17.513	15.402	15.402	0.000	0.000	0.000	0.000
66	A	72	LEU	0	0.078	0.006	19.127	0.431	0.431	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.806	-0.885	20.957	14.218	14.218	0.000	0.000	0.000	0.000
68	A	74	LYS	1	0.788	0.860	18.144	-15.549	-15.549	0.000	0.000	0.000	0.000
69	A	76	GLN	0	0.024	0.008	19.931	-1.392	-1.392	0.000	0.000	0.000	0.000
70	A	77	ASN	0	-0.020	-0.040	19.101	-0.575	-0.575	0.000	0.000	0.000	0.000
71	A	78	LEU	0	0.050	0.025	22.096	-0.098	-0.098	0.000	0.000	0.000	0.000
72	A	79	LYS	1	0.855	0.934	24.510	-10.691	-10.691	0.000	0.000	0.000	0.000
73	A	80	SER	0	0.032	0.000	23.046	-0.621	-0.621	0.000	0.000	0.000	0.000
74	A	81	VAL	0	0.020	0.004	23.804	-0.138	-0.138	0.000	0.000	0.000	0.000
75	A	82	VAL	0	0.004	-0.001	26.240	-0.349	-0.349	0.000	0.000	0.000	0.000
76	A	83	GLH	0	-0.038	-0.054	28.150	-0.396	-0.396	0.000	0.000	0.000	0.000
77	A	85	GLY	0	0.030	0.016	29.330	-0.209	-0.209	0.000	0.000	0.000	0.000
78	A	86	VAL	0	-0.023	-0.012	31.969	-0.343	-0.343	0.000	0.000	0.000	0.000
79	A	87	ILE	0	-0.017	-0.004	30.006	-0.254	-0.254	0.000	0.000	0.000	0.000
80	A	88	ASN	0	-0.076	-0.049	29.714	-0.232	-0.232	0.000	0.000	0.000	0.000
81	A	89	ASN	0	0.009	0.001	33.785	-0.190	-0.190	0.000	0.000	0.000	0.000
82	A	90	THR	0	-0.055	-0.024	32.969	-0.159	-0.159	0.000	0.000	0.000	0.000
83	A	91	LEU	0	0.008	0.006	33.899	0.236	0.236	0.000	0.000	0.000	0.000
84	A	92	ASN	0	0.036	0.005	30.064	0.115	0.115	0.000	0.000	0.000	0.000
85	A	93	GLU	-1	-0.776	-0.892	28.291	11.162	11.162	0.000	0.000	0.000	0.000
86	A	94	HIS	0	-0.003	-0.010	25.772	0.276	0.276	0.000	0.000	0.000	0.000
87	A	95	VAL	0	-0.013	-0.005	28.095	0.151	0.151	0.000	0.000	0.000	0.000
88	A	96	ASN	0	0.009	-0.003	30.196	-0.037	-0.037	0.000	0.000	0.000	0.000
89	A	97	LYS	1	0.867	0.926	27.267	-11.398	-11.398	0.000	0.000	0.000	0.000
90	A	98	ALA	0	-0.004	0.006	26.690	0.131	0.131	0.000	0.000	0.000	0.000
91	A	99	LEU	0	0.000	0.000	27.883	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	100	ASP	-1	-0.818	-0.895	31.201	9.328	9.328	0.000	0.000	0.000	0.000
93	A	101	ILE	0	-0.034	-0.016	24.785	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	102	LEU	0	-0.009	-0.006	27.283	0.040	0.040	0.000	0.000	0.000	0.000
95	A	103	VAL	0	-0.017	-0.009	29.556	-0.135	-0.135	0.000	0.000	0.000	0.000
96	A	104	ILE	0	-0.051	-0.016	29.332	-0.156	-0.156	0.000	0.000	0.000	0.000
97	A	105	GLN	0	-0.077	-0.036	23.750	-0.139	-0.139	0.000	0.000	0.000	0.000
98	A	106	GLY	0	0.012	0.013	29.157	0.017	0.017	0.000	0.000	0.000	0.000
99	A	107	LYS	1	0.831	0.923	25.199	-12.270	-12.270	0.000	0.000	0.000	0.000
100	A	108	ARG	1	0.832	0.894	31.168	-8.032	-8.032	0.000	0.000	0.000	0.000
101	A	109	ASP	-1	-0.799	-0.886	30.785	10.225	10.225	0.000	0.000	0.000	0.000
102	A	110	LYS	1	0.779	0.866	27.651	-10.776	-10.776	0.000	0.000	0.000	0.000
103	A	111	LEU	0	0.026	0.003	31.643	-0.090	-0.090	0.000	0.000	0.000	0.000
104	A	112	GLU	-1	-0.756	-0.852	34.243	8.039	8.039	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.893	-0.920	31.414	10.071	10.071	0.000	0.000	0.000	0.000
106	A	114	ILE	0	-0.015	-0.008	31.174	-0.094	-0.094	0.000	0.000	0.000	0.000
107	A	115	GLY	0	0.042	0.018	35.034	-0.170	-0.170	0.000	0.000	0.000	0.000
108	A	116	ARG	1	0.926	0.942	36.672	-8.568	-8.568	0.000	0.000	0.000	0.000
109	A	117	GLU	-1	-0.877	-0.888	33.773	9.286	9.286	0.000	0.000	0.000	0.000
110	A	118	ILE	0	0.029	0.004	37.126	-0.107	-0.107	0.000	0.000	0.000	0.000
111	A	119	LEU	0	-0.017	0.007	39.634	-0.223	-0.223	0.000	0.000	0.000	0.000
112	A	120	LYS	1	0.774	0.886	36.337	-8.808	-8.808	0.000	0.000	0.000	0.000
113	A	121	ASN	0	0.001	-0.012	38.881	-0.053	-0.053	0.000	0.000	0.000	0.000
114	A	122	ASN	0	-0.031	-0.011	42.002	0.047	0.047	0.000	0.000	0.000	0.000
115	A	123	GLU	-1	-0.893	-0.947	41.194	7.157	7.157	0.000	0.000	0.000	0.000
116	A	124	VAL	0	-0.018	0.001	38.104	0.036	0.036	0.000	0.000	0.000	0.000
117	A	125	SER	0	0.009	0.000	40.187	-0.227	-0.227	0.000	0.000	0.000	0.000
118	A	126	ALA	0	0.068	0.014	42.242	0.072	0.072	0.000	0.000	0.000	0.000
119	A	127	SER	0	0.018	0.014	40.520	0.024	0.024	0.000	0.000	0.000	0.000
120	A	128	ILE	0	0.034	0.026	36.405	0.097	0.097	0.000	0.000	0.000	0.000
121	A	129	LEU	0	-0.011	0.001	39.116	0.092	0.092	0.000	0.000	0.000	0.000
122	A	130	VAL	0	0.009	-0.007	41.613	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	131	ALA	0	-0.034	-0.008	36.810	0.017	0.017	0.000	0.000	0.000	0.000
124	A	132	ILE	0	0.028	-0.002	35.122	0.105	0.105	0.000	0.000	0.000	0.000
125	A	133	ALA	0	0.004	0.024	38.031	0.008	0.008	0.000	0.000	0.000	0.000
126	A	134	ASN	0	0.007	-0.019	40.672	-0.175	-0.175	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.014	0.004	35.545	0.014	0.014	0.000	0.000	0.000	0.000
128	A	136	LEU	0	0.021	-0.005	37.651	0.066	0.066	0.000	0.000	0.000	0.000
129	A	137	ARG	1	0.940	0.979	39.179	-7.120	-7.120	0.000	0.000	0.000	0.000
130	A	138	ARG	1	0.803	0.891	34.744	-8.949	-8.949	0.000	0.000	0.000	0.000
131	A	139	VAL	0	-0.043	-0.016	35.120	0.119	0.119	0.000	0.000	0.000	0.000
132	A	140	GLY	0	0.035	0.019	38.492	0.018	0.018	0.000	0.000	0.000	0.000
133	A	141	ASP	-1	-0.890	-0.947	40.673	7.452	7.452	0.000	0.000	0.000	0.000
134	A	142	GLU	-1	-0.821	-0.941	42.548	7.154	7.154	0.000	0.000	0.000	0.000
135	A	143	ARG	1	0.917	0.975	45.821	-6.559	-6.559	0.000	0.000	0.000	0.000
136	A	144	ASP	-1	-0.842	-0.913	42.157	7.384	7.384	0.000	0.000	0.000	0.000
137	A	145	ALA	0	-0.036	-0.007	43.009	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	146	THR	0	-0.042	-0.054	44.049	-0.060	-0.060	0.000	0.000	0.000	0.000
139	A	147	THR	0	-0.011	-0.008	46.036	-0.128	-0.128	0.000	0.000	0.000	0.000
140	A	148	LEU	0	-0.018	0.000	40.920	-0.046	-0.046	0.000	0.000	0.000	0.000
141	A	149	LEU	0	-0.010	0.001	44.993	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	150	ILE	0	0.015	0.010	47.212	-0.117	-0.117	0.000	0.000	0.000	0.000
143	A	151	GLU	-1	-0.804	-0.881	46.533	6.482	6.482	0.000	0.000	0.000	0.000
144	A	152	ALA	0	-0.010	-0.015	45.671	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	153	CYS	0	-0.082	-0.020	47.533	-0.149	-0.149	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.840	0.901	50.473	-6.483	-6.483	0.000	0.000	0.000	0.000
147	A	155	LYS	1	0.822	0.925	44.797	-7.165	-7.165	0.000	0.000	0.000	0.000
148	A	156	GLY	0	-0.002	0.007	50.000	0.016	0.016	0.000	0.000	0.000	0.000
149	A	157	GLU	-1	-0.936	-0.976	46.573	6.717	6.717	0.000	0.000	0.000	0.000
150	A	158	LYS	1	0.920	0.937	49.656	-6.180	-6.180	0.000	0.000	0.000	0.000
151	A	159	GLU	-1	-0.846	-0.913	48.089	6.336	6.336	0.000	0.000	0.000	0.000
152	A	160	ALA	0	-0.001	-0.002	47.613	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	162	ASN	0	-0.050	-0.038	52.997	-0.185	-0.185	0.000	0.000	0.000	0.000
154	A	163	ALA	0	0.005	0.008	49.623	-0.060	-0.060	0.000	0.000	0.000	0.000
155	A	164	VAL	0	-0.008	-0.016	50.682	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	165	ASN	0	-0.026	-0.021	52.811	-0.081	-0.081	0.000	0.000	0.000	0.000
157	A	166	THR	0	-0.060	-0.010	52.937	-0.109	-0.109	0.000	0.000	0.000	0.000
158	A	167	LEU	0	-0.072	-0.015	50.508	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLU)