FMO DATABASE

FMODB ID: 94N62

Calculation Name: 5C59-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5C59

Chain ID: G

ChEMBL ID:

UniProt ID: Q0TJH0

Base Structure: X-ray

Registration Date: 2023-06-21

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	157
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1481548.359514
FMO2-HF: Nuclear repulsion	1420471.455374
FMO2-HF: Total energy	-61076.904139
FMO2-MP2: Total energy	-61256.742907

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(G:14:ASN)

Summations of interaction energy for fragment #1(G:14:ASN)

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.
-30.244	-22.901	4.189	-4.554	-6.977	-0.014

Interaction energy analysis for fragmet #1(G:14:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.035

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	G	16	ILE	0	-0.011	0.008	3.885	-4.818	-2.495	-0.005	-1.290	-1.027	0.003
4	G	17	ASP	-1	-0.778	-0.840	6.742	1.858	1.858	0.000	0.000	0.000	0.000
5	G	18	VAL	0	-0.034	-0.019	10.013	-0.377	-0.377	0.000	0.000	0.000	0.000
6	G	19	TYR	0	-0.025	-0.030	12.299	0.133	0.133	0.000	0.000	0.000	0.000
7	G	20	PRO	0	-0.012	0.001	16.826	-0.068	-0.068	0.000	0.000	0.000	0.000
8	G	21	GLY	0	0.090	0.048	20.425	0.013	0.013	0.000	0.000	0.000	0.000
9	G	22	ASN	0	-0.122	-0.080	20.644	-0.031	-0.031	0.000	0.000	0.000	0.000
10	G	23	ASP	-1	-0.850	-0.946	17.909	-0.334	-0.334	0.000	0.000	0.000	0.000
11	G	24	PHE	0	0.014	0.003	13.015	0.050	0.050	0.000	0.000	0.000	0.000
12	G	25	GLY	0	-0.041	-0.013	18.988	-0.010	-0.010	0.000	0.000	0.000	0.000
13	G	26	ASP	-1	-0.869	-0.913	22.004	-0.030	-0.030	0.000	0.000	0.000	0.000
14	G	27	ASP	-1	-0.919	-0.971	23.597	0.031	0.031	0.000	0.000	0.000	0.000
15	G	28	ASP	-1	-0.895	-0.934	26.135	0.010	0.010	0.000	0.000	0.000	0.000
16	G	29	PRO	0	-0.046	-0.016	26.805	0.006	0.006	0.000	0.000	0.000	0.000
17	G	30	GLN	0	-0.097	-0.058	24.199	-0.001	-0.001	0.000	0.000	0.000	0.000
18	G	31	TYR	0	0.023	0.017	26.830	0.018	0.018	0.000	0.000	0.000	0.000
19	G	32	GLN	0	0.033	-0.002	27.757	-0.001	-0.001	0.000	0.000	0.000	0.000
20	G	33	GLN	0	-0.075	-0.030	25.212	-0.001	-0.001	0.000	0.000	0.000	0.000
21	G	34	ALA	0	0.005	0.015	23.399	-0.009	-0.009	0.000	0.000	0.000	0.000
22	G	35	LEU	0	-0.010	-0.007	17.520	0.011	0.011	0.000	0.000	0.000	0.000
23	G	36	LYS	1	0.838	0.928	21.712	-0.094	-0.094	0.000	0.000	0.000	0.000
24	G	37	TYR	0	0.028	-0.012	20.978	0.022	0.022	0.000	0.000	0.000	0.000
25	G	38	ASP	-1	-0.822	-0.896	21.026	0.118	0.118	0.000	0.000	0.000	0.000
26	G	39	ASP	-1	-0.736	-0.843	18.598	0.033	0.033	0.000	0.000	0.000	0.000
27	G	40	LEU	0	-0.002	0.009	15.246	-0.019	-0.019	0.000	0.000	0.000	0.000
28	G	41	ILE	0	-0.017	-0.014	16.483	0.003	0.003	0.000	0.000	0.000	0.000
29	G	42	ALA	0	-0.065	-0.030	18.366	-0.020	-0.020	0.000	0.000	0.000	0.000
30	G	43	ILE	0	0.019	0.006	12.357	-0.042	-0.042	0.000	0.000	0.000	0.000
31	G	44	GLN	0	-0.051	-0.041	13.818	-0.093	-0.093	0.000	0.000	0.000	0.000
32	G	45	LYS	1	0.922	0.972	14.860	-0.078	-0.078	0.000	0.000	0.000	0.000
33	G	46	GLN	0	0.008	0.018	13.181	-0.079	-0.079	0.000	0.000	0.000	0.000
34	G	47	PRO	0	0.008	-0.008	12.460	-0.005	-0.005	0.000	0.000	0.000	0.000
35	G	48	TRP	0	0.018	0.013	7.997	-0.013	-0.013	0.000	0.000	0.000	0.000
36	G	49	VAL	0	-0.014	0.004	7.688	-0.285	-0.285	0.000	0.000	0.000	0.000
37	G	50	ALA	0	-0.033	-0.013	6.885	0.093	0.093	0.000	0.000	0.000	0.000
38	G	51	SER	0	-0.045	-0.033	8.439	0.289	0.289	0.000	0.000	0.000	0.000
39	G	52	ALA	0	0.025	0.016	9.205	0.052	0.052	0.000	0.000	0.000	0.000
40	G	53	THR	0	0.005	0.004	10.846	-0.001	-0.001	0.000	0.000	0.000	0.000
41	G	54	PRO	0	-0.021	-0.010	12.762	0.045	0.045	0.000	0.000	0.000	0.000
42	G	55	ALA	0	0.009	0.027	14.828	0.097	0.097	0.000	0.000	0.000	0.000
43	G	56	VAL	0	0.018	0.001	16.495	-0.092	-0.092	0.000	0.000	0.000	0.000
44	G	57	SER	0	0.038	0.012	20.254	0.012	0.012	0.000	0.000	0.000	0.000
45	G	58	GLN	0	-0.022	-0.014	23.675	-0.010	-0.010	0.000	0.000	0.000	0.000
46	G	59	ASN	0	0.001	0.009	27.328	0.003	0.003	0.000	0.000	0.000	0.000
47	G	60	LEU	0	-0.011	-0.012	28.605	0.005	0.005	0.000	0.000	0.000	0.000
48	G	61	ARG	1	0.912	0.952	32.272	-0.171	-0.171	0.000	0.000	0.000	0.000
49	G	62	LEU	0	0.042	0.033	31.029	0.008	0.008	0.000	0.000	0.000	0.000
50	G	70	ALA	0	-0.035	-0.030	35.793	0.002	0.002	0.000	0.000	0.000	0.000
51	G	71	ALA	0	-0.016	-0.004	31.539	-0.009	-0.009	0.000	0.000	0.000	0.000
52	G	72	SER	0	0.009	0.008	27.711	0.011	0.011	0.000	0.000	0.000	0.000
53	G	73	ALA	0	0.003	0.016	26.147	0.000	0.000	0.000	0.000	0.000	0.000
54	G	74	ASN	0	-0.037	-0.034	22.195	0.011	0.011	0.000	0.000	0.000	0.000
55	G	75	GLY	0	0.032	0.022	20.240	0.000	0.000	0.000	0.000	0.000	0.000
56	G	76	VAL	0	0.012	-0.003	16.849	0.029	0.029	0.000	0.000	0.000	0.000
57	G	77	SER	0	0.060	0.012	11.655	0.040	0.040	0.000	0.000	0.000	0.000
58	G	78	GLY	0	0.022	0.004	14.351	-0.116	-0.116	0.000	0.000	0.000	0.000
59	G	79	ASP	-1	-0.814	-0.904	12.252	0.244	0.244	0.000	0.000	0.000	0.000
60	G	80	TYR	0	-0.024	-0.004	14.796	-0.102	-0.102	0.000	0.000	0.000	0.000
61	G	81	PHE	0	0.028	-0.006	16.890	-0.058	-0.058	0.000	0.000	0.000	0.000
62	G	82	ASN	0	-0.041	-0.021	15.400	-0.060	-0.060	0.000	0.000	0.000	0.000
63	G	83	VAL	0	-0.029	-0.004	14.461	-0.066	-0.066	0.000	0.000	0.000	0.000
64	G	84	TYR	0	-0.038	-0.037	17.281	-0.020	-0.020	0.000	0.000	0.000	0.000
65	G	85	GLY	0	-0.001	0.007	20.437	-0.007	-0.007	0.000	0.000	0.000	0.000
66	G	86	MET	0	-0.074	-0.037	22.055	0.008	0.008	0.000	0.000	0.000	0.000
67	G	87	THR	0	0.021	0.010	23.282	0.015	0.015	0.000	0.000	0.000	0.000
68	G	88	PHE	0	-0.077	-0.046	22.713	0.009	0.009	0.000	0.000	0.000	0.000
69	G	89	SER	0	-0.047	-0.022	27.048	-0.017	-0.017	0.000	0.000	0.000	0.000
70	G	90	GLU	-1	-0.868	-0.935	29.707	0.111	0.111	0.000	0.000	0.000	0.000
71	G	91	GLY	0	0.022	-0.006	28.034	0.014	0.014	0.000	0.000	0.000	0.000
72	G	92	ASN	0	-0.048	-0.025	21.698	-0.012	-0.012	0.000	0.000	0.000	0.000
73	G	93	THR	0	0.033	0.014	18.380	0.021	0.021	0.000	0.000	0.000	0.000
74	G	94	PHE	0	-0.009	-0.011	17.885	-0.001	-0.001	0.000	0.000	0.000	0.000
75	G	95	ASN	0	0.053	0.019	17.145	0.095	0.095	0.000	0.000	0.000	0.000
76	G	96	GLN	0	0.042	0.003	12.011	-0.008	-0.008	0.000	0.000	0.000	0.000
77	G	97	GLU	-1	-0.948	-0.975	14.446	0.587	0.587	0.000	0.000	0.000	0.000
78	G	98	GLN	0	0.025	0.006	17.180	0.003	0.003	0.000	0.000	0.000	0.000
79	G	99	LEU	0	-0.045	0.001	12.389	-0.018	-0.018	0.000	0.000	0.000	0.000
80	G	100	ASN	0	-0.001	0.019	11.831	0.051	0.051	0.000	0.000	0.000	0.000
81	G	101	GLY	0	0.015	0.020	15.353	-0.025	-0.025	0.000	0.000	0.000	0.000
82	G	102	ARG	1	0.829	0.902	18.463	-0.630	-0.630	0.000	0.000	0.000	0.000
83	G	103	ALA	0	0.044	0.024	20.363	-0.057	-0.057	0.000	0.000	0.000	0.000
84	G	104	GLN	0	-0.013	-0.021	22.399	0.032	0.032	0.000	0.000	0.000	0.000
85	G	105	VAL	0	-0.026	-0.008	22.436	-0.041	-0.041	0.000	0.000	0.000	0.000
86	G	106	VAL	0	-0.042	-0.033	24.204	0.027	0.027	0.000	0.000	0.000	0.000
87	G	107	VAL	0	-0.024	-0.016	23.340	-0.021	-0.021	0.000	0.000	0.000	0.000
88	G	122	ASP	-1	-0.889	-0.942	33.755	0.111	0.111	0.000	0.000	0.000	0.000
89	G	123	VAL	0	-0.046	-0.034	33.503	0.001	0.001	0.000	0.000	0.000	0.000
90	G	124	VAL	0	-0.033	-0.011	29.169	0.019	0.019	0.000	0.000	0.000	0.000
91	G	125	GLY	0	-0.008	-0.002	31.391	-0.006	-0.006	0.000	0.000	0.000	0.000
92	G	126	GLU	-1	-0.886	-0.925	32.554	0.136	0.136	0.000	0.000	0.000	0.000
93	G	127	VAL	0	-0.094	-0.047	32.547	0.021	0.021	0.000	0.000	0.000	0.000
94	G	128	ILE	0	0.026	0.026	30.359	-0.013	-0.013	0.000	0.000	0.000	0.000
95	G	129	LEU	0	-0.033	-0.024	32.786	0.013	0.013	0.000	0.000	0.000	0.000
96	G	130	VAL	0	0.043	0.029	27.889	-0.012	-0.012	0.000	0.000	0.000	0.000
97	G	131	GLY	0	0.031	0.009	31.179	0.013	0.013	0.000	0.000	0.000	0.000
98	G	132	ASN	0	-0.054	-0.039	32.458	-0.025	-0.025	0.000	0.000	0.000	0.000
99	G	133	MET	0	-0.005	0.010	27.386	0.001	0.001	0.000	0.000	0.000	0.000
100	G	134	PRO	0	0.017	0.014	31.542	-0.001	-0.001	0.000	0.000	0.000	0.000
101	G	135	ALA	0	0.022	0.017	27.606	0.023	0.023	0.000	0.000	0.000	0.000
102	G	136	ARG	1	0.860	0.921	28.052	-0.231	-0.231	0.000	0.000	0.000	0.000
103	G	137	VAL	0	0.031	0.013	27.809	0.023	0.023	0.000	0.000	0.000	0.000
104	G	138	ILE	0	-0.010	-0.011	22.870	-0.005	-0.005	0.000	0.000	0.000	0.000
105	G	139	GLY	0	0.104	0.057	27.036	-0.007	-0.007	0.000	0.000	0.000	0.000
106	G	140	VAL	0	-0.031	0.007	28.016	0.014	0.014	0.000	0.000	0.000	0.000
107	G	141	ALA	0	0.068	0.047	25.990	-0.016	-0.016	0.000	0.000	0.000	0.000
108	G	154	LEU	0	0.022	-0.011	32.082	-0.002	-0.002	0.000	0.000	0.000	0.000
109	G	155	ARG	1	0.918	0.977	28.083	-0.104	-0.104	0.000	0.000	0.000	0.000
110	G	156	VAL	0	0.028	0.018	27.453	-0.006	-0.006	0.000	0.000	0.000	0.000
111	G	157	TRP	0	0.070	0.031	21.475	-0.003	-0.003	0.000	0.000	0.000	0.000
112	G	158	LEU	0	0.009	-0.001	22.126	-0.026	-0.026	0.000	0.000	0.000	0.000
113	G	159	PRO	0	0.051	0.043	18.080	0.037	0.037	0.000	0.000	0.000	0.000
114	G	160	TYR	0	-0.026	-0.023	12.318	0.003	0.003	0.000	0.000	0.000	0.000
115	G	161	SER	0	-0.025	-0.006	16.399	-0.070	-0.070	0.000	0.000	0.000	0.000
116	G	162	THR	0	-0.072	-0.031	18.086	-0.082	-0.082	0.000	0.000	0.000	0.000
117	G	171	SER	0	0.008	0.016	25.038	0.005	0.005	0.000	0.000	0.000	0.000
118	G	172	TRP	0	-0.061	-0.044	23.663	-0.025	-0.025	0.000	0.000	0.000	0.000
119	G	173	LEU	0	-0.002	0.004	18.393	0.035	0.035	0.000	0.000	0.000	0.000
120	G	174	ASN	0	-0.045	-0.033	18.372	-0.008	-0.008	0.000	0.000	0.000	0.000
121	G	175	SER	0	0.067	0.031	13.478	-0.034	-0.034	0.000	0.000	0.000	0.000
122	G	176	ILE	0	-0.043	-0.024	12.523	0.020	0.020	0.000	0.000	0.000	0.000
123	G	177	THR	0	0.013	0.010	7.294	-0.065	-0.065	0.000	0.000	0.000	0.000
124	G	178	VAL	0	-0.034	-0.025	7.971	0.100	0.100	0.000	0.000	0.000	0.000
125	G	179	ARG	1	0.893	0.957	2.877	-15.933	-14.633	0.971	-0.770	-1.501	0.007
126	G	180	VAL	0	0.034	0.011	2.437	-0.648	-0.372	1.559	-0.513	-1.322	-0.003
127	G	181	LYS	1	0.849	0.920	4.166	-0.070	0.188	-0.001	-0.044	-0.214	0.000
128	G	182	GLU	-1	-0.852	-0.935	5.911	-0.056	-0.056	0.000	0.000	0.000	0.000
129	G	183	GLY	0	-0.034	-0.015	7.046	0.018	0.018	0.000	0.000	0.000	0.000
130	G	184	PHE	0	-0.021	-0.011	7.427	0.055	0.055	0.000	0.000	0.000	0.000
131	G	185	ASP	-1	-0.813	-0.908	6.484	-1.605	-1.605	0.000	0.000	0.000	0.000
132	G	186	SER	0	-0.013	0.009	3.403	-0.181	-0.042	0.005	-0.055	-0.089	0.000
133	G	187	ALA	0	0.057	0.025	5.170	0.188	0.187	-0.001	-0.001	0.003	0.000
134	G	188	GLU	-1	-0.827	-0.901	8.646	-0.379	-0.379	0.000	0.000	0.000	0.000
135	G	189	ALA	0	0.001	0.015	6.905	0.145	0.145	0.000	0.000	0.000	0.000
136	G	190	GLU	-1	-0.785	-0.881	8.016	-1.022	-1.022	0.000	0.000	0.000	0.000
137	G	191	GLN	0	0.012	0.009	9.597	0.317	0.317	0.000	0.000	0.000	0.000
138	G	192	GLN	0	-0.061	-0.032	12.340	0.176	0.176	0.000	0.000	0.000	0.000
139	G	193	LEU	0	0.016	0.013	10.173	0.125	0.125	0.000	0.000	0.000	0.000
140	G	194	THR	0	0.020	0.001	13.258	0.129	0.129	0.000	0.000	0.000	0.000
141	G	195	ARG	1	0.783	0.877	15.057	0.546	0.546	0.000	0.000	0.000	0.000
142	G	196	LEU	0	-0.030	-0.004	16.008	0.049	0.049	0.000	0.000	0.000	0.000
143	G	197	LEU	0	0.003	-0.001	15.228	0.048	0.048	0.000	0.000	0.000	0.000
144	G	198	SER	0	-0.022	-0.029	18.817	0.026	0.026	0.000	0.000	0.000	0.000
145	G	199	LEU	0	-0.049	-0.020	21.058	0.021	0.021	0.000	0.000	0.000	0.000
146	G	200	ARG	1	0.755	0.833	20.757	-0.015	-0.015	0.000	0.000	0.000	0.000
147	G	201	HIS	1	0.781	0.862	20.939	0.015	0.015	0.000	0.000	0.000	0.000
148	G	202	GLY	0	0.000	0.022	24.921	0.007	0.007	0.000	0.000	0.000	0.000
149	G	203	LYS	1	0.914	0.960	24.506	0.076	0.076	0.000	0.000	0.000	0.000
150	G	204	LYS	1	0.826	0.900	17.730	0.233	0.233	0.000	0.000	0.000	0.000
151	G	205	ASP	-1	-0.792	-0.886	22.025	-0.024	-0.024	0.000	0.000	0.000	0.000
152	G	206	PHE	0	0.003	0.010	16.002	0.028	0.028	0.000	0.000	0.000	0.000
153	G	207	PHE	0	0.008	0.018	15.365	-0.051	-0.051	0.000	0.000	0.000	0.000
154	G	208	THR	0	-0.036	-0.044	10.696	0.130	0.130	0.000	0.000	0.000	0.000
155	G	209	TRP	0	0.038	0.014	9.376	0.116	0.116	0.000	0.000	0.000	0.000
156	G	210	ASN	0	-0.020	0.004	4.485	-1.270	-1.230	-0.001	-0.009	-0.029	0.000
157	G	211	MET	0	-0.068	-0.040	2.578	-7.542	-4.534	1.662	-1.872	-2.798	-0.021

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(G:14:ASN)