FMO DATABASE

FMODB ID: 3935L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1479482.922702
FMO2-HF: Nuclear repulsion	1418407.731949
FMO2-HF: Total energy	-61075.190753
FMO2-MP2: Total energy	-61255.223222

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.
-0.723	4.215	2.538	-2.577	-4.9	-0.007

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 : -0.013 / q_NPA : -0.017

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	-0.014	0.008	3.566	-1.984	0.293	0.027	-0.976	-1.328	0.002
4	G	17	ASP	-1	-0.844	-0.918	6.954	2.528	2.528	0.000	0.000	0.000	0.000
5	G	18	VAL	0	-0.027	-0.029	9.674	-0.147	-0.147	0.000	0.000	0.000	0.000
6	G	19	TYR	0	-0.006	-0.005	11.652	-0.233	-0.233	0.000	0.000	0.000	0.000
7	G	20	PRO	0	-0.042	-0.015	16.326	-0.017	-0.017	0.000	0.000	0.000	0.000
8	G	21	GLY	0	0.075	0.032	20.031	-0.010	-0.010	0.000	0.000	0.000	0.000
9	G	22	ASN	0	-0.137	-0.083	20.383	0.047	0.047	0.000	0.000	0.000	0.000
10	G	23	ASP	-1	-0.863	-0.940	17.858	0.997	0.997	0.000	0.000	0.000	0.000
11	G	24	PHE	0	-0.022	-0.029	12.870	-0.003	-0.003	0.000	0.000	0.000	0.000
12	G	25	GLY	0	-0.049	-0.018	18.932	-0.070	-0.070	0.000	0.000	0.000	0.000
13	G	26	ASP	-1	-0.873	-0.922	21.774	0.493	0.493	0.000	0.000	0.000	0.000
14	G	27	ASP	-1	-0.933	-0.975	23.504	0.441	0.441	0.000	0.000	0.000	0.000
15	G	28	ASP	-1	-0.933	-0.948	25.548	0.367	0.367	0.000	0.000	0.000	0.000
16	G	29	PRO	0	-0.043	-0.004	26.261	0.031	0.031	0.000	0.000	0.000	0.000
17	G	30	GLN	0	-0.025	-0.027	24.351	-0.048	-0.048	0.000	0.000	0.000	0.000
18	G	31	TYR	0	0.043	0.023	26.965	0.000	0.000	0.000	0.000	0.000	0.000
19	G	32	GLN	0	-0.001	-0.018	27.952	0.033	0.033	0.000	0.000	0.000	0.000
20	G	33	GLN	0	-0.111	-0.071	26.164	-0.018	-0.018	0.000	0.000	0.000	0.000
21	G	34	ALA	0	0.044	0.032	23.728	0.011	0.011	0.000	0.000	0.000	0.000
22	G	35	LEU	0	-0.046	-0.014	17.131	-0.021	-0.021	0.000	0.000	0.000	0.000
23	G	36	LYS	1	0.818	0.909	21.653	-0.436	-0.436	0.000	0.000	0.000	0.000
24	G	37	TYR	0	-0.001	-0.050	20.845	0.042	0.042	0.000	0.000	0.000	0.000
25	G	38	ASP	-1	-0.852	-0.925	20.815	0.393	0.393	0.000	0.000	0.000	0.000
26	G	39	ASP	-1	-0.798	-0.910	18.934	0.511	0.511	0.000	0.000	0.000	0.000
27	G	40	LEU	0	0.022	0.021	15.031	0.033	0.033	0.000	0.000	0.000	0.000
28	G	41	ILE	0	-0.021	-0.013	16.429	-0.007	-0.007	0.000	0.000	0.000	0.000
29	G	42	ALA	0	-0.069	-0.042	18.022	-0.035	-0.035	0.000	0.000	0.000	0.000
30	G	43	ILE	0	0.000	0.004	12.329	-0.016	-0.016	0.000	0.000	0.000	0.000
31	G	44	GLN	0	-0.022	-0.019	13.830	-0.093	-0.093	0.000	0.000	0.000	0.000
32	G	45	LYS	1	0.897	0.962	14.883	-0.246	-0.246	0.000	0.000	0.000	0.000
33	G	46	GLN	0	0.000	0.009	13.453	0.014	0.014	0.000	0.000	0.000	0.000
34	G	47	PRO	0	0.021	0.001	12.864	-0.011	-0.011	0.000	0.000	0.000	0.000
35	G	48	TRP	0	0.021	0.015	7.932	-0.127	-0.127	0.000	0.000	0.000	0.000
36	G	49	VAL	0	0.007	0.019	7.794	-0.025	-0.025	0.000	0.000	0.000	0.000
37	G	50	ALA	0	-0.041	-0.006	7.197	-0.148	-0.148	0.000	0.000	0.000	0.000
38	G	51	SER	0	-0.058	-0.046	8.319	0.102	0.102	0.000	0.000	0.000	0.000
39	G	52	ALA	0	0.048	0.012	9.349	0.220	0.220	0.000	0.000	0.000	0.000
40	G	53	THR	0	-0.009	-0.005	10.912	-0.150	-0.150	0.000	0.000	0.000	0.000
41	G	54	PRO	0	-0.015	0.010	13.160	0.170	0.170	0.000	0.000	0.000	0.000
42	G	55	ALA	0	0.041	0.026	15.239	-0.039	-0.039	0.000	0.000	0.000	0.000
43	G	56	VAL	0	0.000	0.016	16.898	-0.007	-0.007	0.000	0.000	0.000	0.000
44	G	57	SER	0	0.042	0.025	20.645	0.016	0.016	0.000	0.000	0.000	0.000
45	G	58	GLN	0	-0.029	-0.010	23.792	-0.026	-0.026	0.000	0.000	0.000	0.000
46	G	59	ASN	0	0.030	0.010	27.419	0.016	0.016	0.000	0.000	0.000	0.000
47	G	60	LEU	0	-0.024	-0.020	29.000	-0.016	-0.016	0.000	0.000	0.000	0.000
48	G	61	ARG	1	0.981	0.983	32.589	-0.125	-0.125	0.000	0.000	0.000	0.000
49	G	62	LEU	0	0.037	0.037	31.080	-0.007	-0.007	0.000	0.000	0.000	0.000
50	G	70	ALA	0	-0.039	-0.032	36.260	-0.003	-0.003	0.000	0.000	0.000	0.000
51	G	71	ALA	0	-0.021	-0.009	31.858	0.005	0.005	0.000	0.000	0.000	0.000
52	G	72	SER	0	0.023	0.015	27.933	0.002	0.002	0.000	0.000	0.000	0.000
53	G	73	ALA	0	-0.007	0.006	26.374	0.012	0.012	0.000	0.000	0.000	0.000
54	G	74	ASN	0	-0.059	-0.054	22.188	0.026	0.026	0.000	0.000	0.000	0.000
55	G	75	GLY	0	0.017	0.012	20.286	-0.007	-0.007	0.000	0.000	0.000	0.000
56	G	76	VAL	0	0.012	0.014	16.964	0.058	0.058	0.000	0.000	0.000	0.000
57	G	77	SER	0	0.020	-0.015	12.713	-0.018	-0.018	0.000	0.000	0.000	0.000
58	G	78	GLY	0	-0.012	-0.014	13.837	-0.050	-0.050	0.000	0.000	0.000	0.000
59	G	79	ASP	-1	-0.870	-0.921	11.373	1.233	1.233	0.000	0.000	0.000	0.000
60	G	80	TYR	0	-0.027	-0.017	14.485	-0.014	-0.014	0.000	0.000	0.000	0.000
61	G	81	PHE	0	0.069	0.007	16.571	-0.020	-0.020	0.000	0.000	0.000	0.000
62	G	82	ASN	0	0.033	0.020	16.547	-0.095	-0.095	0.000	0.000	0.000	0.000
63	G	83	VAL	0	-0.037	0.012	13.689	-0.014	-0.014	0.000	0.000	0.000	0.000
64	G	84	TYR	0	-0.021	-0.042	16.772	0.014	0.014	0.000	0.000	0.000	0.000
65	G	85	GLY	0	-0.012	0.006	19.869	-0.067	-0.067	0.000	0.000	0.000	0.000
66	G	86	MET	0	-0.073	-0.046	21.743	-0.055	-0.055	0.000	0.000	0.000	0.000
67	G	87	THR	0	-0.018	-0.011	22.860	0.013	0.013	0.000	0.000	0.000	0.000
68	G	88	PHE	0	-0.037	-0.026	22.643	0.004	0.004	0.000	0.000	0.000	0.000
69	G	89	SER	0	-0.048	-0.014	27.207	-0.016	-0.016	0.000	0.000	0.000	0.000
70	G	90	GLU	-1	-0.821	-0.914	30.050	0.155	0.155	0.000	0.000	0.000	0.000
71	G	91	GLY	0	0.023	-0.001	28.235	0.017	0.017	0.000	0.000	0.000	0.000
72	G	92	ASN	0	-0.035	-0.017	22.659	0.036	0.036	0.000	0.000	0.000	0.000
73	G	93	THR	0	-0.006	0.031	18.692	0.013	0.013	0.000	0.000	0.000	0.000
74	G	94	PHE	0	0.015	-0.018	18.103	-0.054	-0.054	0.000	0.000	0.000	0.000
75	G	95	ASN	0	0.066	0.022	16.573	0.028	0.028	0.000	0.000	0.000	0.000
76	G	96	GLN	0	0.062	0.017	11.203	0.084	0.084	0.000	0.000	0.000	0.000
77	G	97	GLU	-1	-0.949	-0.971	14.502	-0.063	-0.063	0.000	0.000	0.000	0.000
78	G	98	GLN	0	-0.012	-0.029	16.979	-0.005	-0.005	0.000	0.000	0.000	0.000
79	G	99	LEU	0	-0.008	0.019	13.333	0.032	0.032	0.000	0.000	0.000	0.000
80	G	100	ASN	0	0.014	0.035	11.783	0.095	0.095	0.000	0.000	0.000	0.000
81	G	101	GLY	0	0.007	0.014	15.873	-0.053	-0.053	0.000	0.000	0.000	0.000
82	G	102	ARG	1	0.910	0.950	19.032	-0.154	-0.154	0.000	0.000	0.000	0.000
83	G	103	ALA	0	0.004	0.026	21.012	-0.002	-0.002	0.000	0.000	0.000	0.000
84	G	104	GLN	0	0.021	-0.015	22.364	0.036	0.036	0.000	0.000	0.000	0.000
85	G	105	VAL	0	-0.039	-0.004	23.029	-0.023	-0.023	0.000	0.000	0.000	0.000
86	G	106	VAL	0	-0.030	-0.034	24.575	0.025	0.025	0.000	0.000	0.000	0.000
87	G	107	VAL	0	0.016	0.014	23.514	-0.016	-0.016	0.000	0.000	0.000	0.000
88	G	122	ASP	-1	-0.853	-0.932	33.861	0.144	0.144	0.000	0.000	0.000	0.000
89	G	123	VAL	0	-0.069	-0.039	33.386	-0.009	-0.009	0.000	0.000	0.000	0.000
90	G	124	VAL	0	-0.047	-0.022	29.124	0.002	0.002	0.000	0.000	0.000	0.000
91	G	125	GLY	0	-0.088	-0.050	31.617	-0.015	-0.015	0.000	0.000	0.000	0.000
92	G	126	GLU	-1	-0.927	-0.957	32.843	0.087	0.087	0.000	0.000	0.000	0.000
93	G	127	VAL	0	-0.060	-0.034	33.091	0.009	0.009	0.000	0.000	0.000	0.000
94	G	128	ILE	0	-0.005	0.017	30.286	-0.003	-0.003	0.000	0.000	0.000	0.000
95	G	129	LEU	0	-0.028	-0.022	33.292	-0.005	-0.005	0.000	0.000	0.000	0.000
96	G	130	VAL	0	0.021	0.011	28.164	0.005	0.005	0.000	0.000	0.000	0.000
97	G	131	GLY	0	-0.010	-0.001	31.406	-0.003	-0.003	0.000	0.000	0.000	0.000
98	G	132	ASN	0	-0.022	-0.017	32.797	-0.005	-0.005	0.000	0.000	0.000	0.000
99	G	133	MET	0	-0.027	-0.019	27.512	-0.008	-0.008	0.000	0.000	0.000	0.000
100	G	134	PRO	0	-0.013	0.000	31.791	0.012	0.012	0.000	0.000	0.000	0.000
101	G	135	ALA	0	0.005	0.002	28.466	0.003	0.003	0.000	0.000	0.000	0.000
102	G	136	ARG	1	0.982	1.003	28.635	-0.095	-0.095	0.000	0.000	0.000	0.000
103	G	137	VAL	0	0.032	0.025	28.179	0.020	0.020	0.000	0.000	0.000	0.000
104	G	138	ILE	0	-0.010	-0.014	23.134	-0.018	-0.018	0.000	0.000	0.000	0.000
105	G	139	GLY	0	0.055	0.032	26.695	0.003	0.003	0.000	0.000	0.000	0.000
106	G	140	VAL	0	-0.035	0.004	27.683	0.006	0.006	0.000	0.000	0.000	0.000
107	G	141	ALA	0	0.024	0.010	25.749	0.003	0.003	0.000	0.000	0.000	0.000
108	G	154	LEU	0	0.009	-0.014	31.763	-0.001	-0.001	0.000	0.000	0.000	0.000
109	G	155	ARG	1	0.957	0.989	28.038	-0.248	-0.248	0.000	0.000	0.000	0.000
110	G	156	VAL	0	0.009	0.018	27.220	-0.011	-0.011	0.000	0.000	0.000	0.000
111	G	157	TRP	0	0.081	0.043	21.496	-0.005	-0.005	0.000	0.000	0.000	0.000
112	G	158	LEU	0	0.000	-0.015	22.345	-0.041	-0.041	0.000	0.000	0.000	0.000
113	G	159	PRO	0	0.056	0.044	18.854	0.060	0.060	0.000	0.000	0.000	0.000
114	G	160	TYR	0	0.007	0.012	12.515	-0.052	-0.052	0.000	0.000	0.000	0.000
115	G	161	SER	0	-0.087	-0.070	17.140	-0.045	-0.045	0.000	0.000	0.000	0.000
116	G	162	THR	0	-0.098	-0.062	18.809	-0.051	-0.051	0.000	0.000	0.000	0.000
117	G	171	SER	0	-0.002	0.032	24.891	-0.004	-0.004	0.000	0.000	0.000	0.000
118	G	172	TRP	0	-0.038	-0.020	23.860	-0.037	-0.037	0.000	0.000	0.000	0.000
119	G	173	LEU	0	0.002	-0.002	18.508	0.000	0.000	0.000	0.000	0.000	0.000
120	G	174	ASN	0	-0.043	-0.036	18.403	0.055	0.055	0.000	0.000	0.000	0.000
121	G	175	SER	0	0.053	0.015	13.612	0.084	0.084	0.000	0.000	0.000	0.000
122	G	176	ILE	0	-0.023	-0.006	12.438	-0.167	-0.167	0.000	0.000	0.000	0.000
123	G	177	THR	0	0.031	0.035	7.664	0.069	0.069	0.000	0.000	0.000	0.000
124	G	178	VAL	0	-0.020	-0.022	7.614	-0.516	-0.516	0.000	0.000	0.000	0.000
125	G	179	ARG	1	0.906	0.973	3.789	-0.875	-0.440	0.001	-0.070	-0.366	0.000
126	G	180	VAL	0	0.053	0.022	2.642	-0.718	-0.294	0.864	-0.331	-0.958	-0.002
127	G	181	LYS	1	0.861	0.939	4.251	-0.426	-0.199	-0.001	-0.032	-0.195	0.000
128	G	182	GLU	-1	-0.921	-1.013	6.390	-2.225	-2.225	0.000	0.000	0.000	0.000
129	G	183	GLY	0	-0.044	-0.008	7.297	0.380	0.380	0.000	0.000	0.000	0.000
130	G	184	PHE	0	0.000	0.017	7.261	0.166	0.166	0.000	0.000	0.000	0.000
131	G	185	ASP	-1	-0.822	-0.895	6.457	1.280	1.280	0.000	0.000	0.000	0.000
132	G	186	SER	0	-0.012	0.003	4.053	-0.076	0.064	0.001	-0.046	-0.094	0.000
133	G	187	ALA	0	0.067	0.015	6.100	0.092	0.092	0.000	0.000	0.000	0.000
134	G	188	GLU	-1	-0.892	-0.957	9.519	0.528	0.528	0.000	0.000	0.000	0.000
135	G	189	ALA	0	-0.029	-0.005	7.477	-0.152	-0.152	0.000	0.000	0.000	0.000
136	G	190	GLU	-1	-0.795	-0.876	8.829	2.089	2.089	0.000	0.000	0.000	0.000
137	G	191	GLN	0	-0.009	0.046	10.385	-0.329	-0.329	0.000	0.000	0.000	0.000
138	G	192	GLN	0	-0.012	-0.031	13.140	-0.166	-0.166	0.000	0.000	0.000	0.000
139	G	193	LEU	0	-0.001	0.017	10.625	-0.161	-0.161	0.000	0.000	0.000	0.000
140	G	194	THR	0	-0.030	-0.079	13.744	-0.101	-0.101	0.000	0.000	0.000	0.000
141	G	195	ARG	1	0.893	0.986	16.118	-0.766	-0.766	0.000	0.000	0.000	0.000
142	G	196	LEU	0	-0.027	0.006	15.696	-0.087	-0.087	0.000	0.000	0.000	0.000
143	G	197	LEU	0	0.008	-0.003	15.438	-0.083	-0.083	0.000	0.000	0.000	0.000
144	G	198	SER	0	-0.032	-0.057	19.164	-0.073	-0.073	0.000	0.000	0.000	0.000
145	G	199	LEU	0	-0.032	0.002	21.412	-0.054	-0.054	0.000	0.000	0.000	0.000
146	G	200	ARG	1	0.846	0.923	20.777	-0.457	-0.457	0.000	0.000	0.000	0.000
147	G	201	HIS	1	0.825	0.918	21.081	-0.570	-0.570	0.000	0.000	0.000	0.000
148	G	202	GLY	0	-0.003	0.016	25.029	-0.027	-0.027	0.000	0.000	0.000	0.000
149	G	203	LYS	1	0.970	0.986	25.495	-0.439	-0.439	0.000	0.000	0.000	0.000
150	G	204	LYS	1	0.848	0.904	17.455	-0.887	-0.887	0.000	0.000	0.000	0.000
151	G	205	ASP	-1	-0.753	-0.864	22.529	0.582	0.582	0.000	0.000	0.000	0.000
152	G	206	PHE	0	-0.013	0.022	16.270	-0.002	-0.002	0.000	0.000	0.000	0.000
153	G	207	PHE	0	0.011	0.013	15.174	-0.022	-0.022	0.000	0.000	0.000	0.000
154	G	208	THR	0	-0.056	-0.057	11.168	-0.083	-0.083	0.000	0.000	0.000	0.000
155	G	209	TRP	0	0.061	0.026	9.367	-0.136	-0.136	0.000	0.000	0.000	0.000
156	G	210	ASN	0	-0.009	-0.008	4.954	2.796	2.818	-0.001	-0.004	-0.017	0.000
157	G	211	MET	0	-0.022	0.001	2.269	-2.503	-1.090	1.647	-1.118	-1.942	-0.007

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