FMO DATABASE

FMODB ID: R54N8

Calculation Name: 5AJ8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AJ8

Chain ID: A

ChEMBL ID:

UniProt ID: Q4Q1A3

Base Structure: X-ray

Registration Date: 2023-03-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	168
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1726328.317737
FMO2-HF: Nuclear repulsion	1658466.14268
FMO2-HF: Total energy	-67862.175057
FMO2-MP2: Total energy	-68050.990852

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:158:GLY)

Summations of interaction energy for fragment #1(A:158:GLY)

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.
-1.241	1.791	1.051	-1.959	-2.123	-0.012

Interaction energy analysis for fragmet #1(A:158:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.016

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	160	VAL	0	0.015	0.008	3.821	0.352	1.180	-0.012	-0.358	-0.459	0.001
4	A	161	TYR	0	0.007	-0.008	6.510	0.371	0.371	0.000	0.000	0.000	0.000
5	A	162	GLY	0	0.038	0.034	9.907	0.022	0.022	0.000	0.000	0.000	0.000
6	A	163	PRO	0	-0.021	-0.016	12.834	-0.107	-0.107	0.000	0.000	0.000	0.000
7	A	164	SER	0	-0.018	-0.028	15.865	0.002	0.002	0.000	0.000	0.000	0.000
8	A	165	THR	0	0.044	0.014	18.061	0.002	0.002	0.000	0.000	0.000	0.000
9	A	166	GLY	0	0.012	0.012	21.348	0.000	0.000	0.000	0.000	0.000	0.000
10	A	167	THR	0	-0.052	-0.017	20.111	0.010	0.010	0.000	0.000	0.000	0.000
11	A	168	ASP	-1	-0.901	-0.959	19.444	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	169	LEU	0	-0.056	-0.023	13.870	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	170	PHE	0	0.015	0.004	15.221	0.038	0.038	0.000	0.000	0.000	0.000
14	A	171	ILE	0	0.023	0.019	8.838	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	172	SER	0	0.041	0.002	10.913	0.045	0.045	0.000	0.000	0.000	0.000
16	A	173	HIS	0	0.079	0.048	9.389	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	174	SER	0	-0.002	-0.018	4.677	0.019	0.048	-0.001	-0.003	-0.024	0.000
18	A	175	LYS	1	0.984	0.980	4.506	-1.980	-1.913	-0.001	-0.008	-0.058	0.000
19	A	176	GLY	0	0.010	0.012	2.988	-0.447	-0.178	0.107	-0.114	-0.263	-0.001
20	A	177	VAL	0	-0.045	-0.010	2.797	-0.348	0.548	0.733	-1.040	-0.589	-0.011
21	A	178	PHE	0	-0.013	-0.002	2.776	-0.106	0.346	0.220	-0.230	-0.441	0.000
22	A	179	ILE	0	0.014	0.005	6.577	-0.203	-0.203	0.000	0.000	0.000	0.000
23	A	180	ASN	0	0.027	0.002	10.024	0.152	0.152	0.000	0.000	0.000	0.000
24	A	181	GLY	0	0.028	0.013	12.689	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	182	CYS	0	-0.018	-0.023	14.349	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	183	ALA	0	0.019	-0.001	17.126	0.018	0.018	0.000	0.000	0.000	0.000
27	A	184	ASP	-1	-0.835	-0.902	20.725	-0.066	-0.066	0.000	0.000	0.000	0.000
28	A	185	CYS	0	-0.041	-0.014	18.879	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	186	ALA	0	-0.037	-0.006	20.235	0.007	0.007	0.000	0.000	0.000	0.000
30	A	187	ILE	0	0.015	-0.004	13.534	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	188	TYR	0	0.031	0.035	16.304	0.023	0.023	0.000	0.000	0.000	0.000
32	A	189	CYS	0	-0.001	0.005	11.390	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	190	LEU	0	0.016	0.024	12.745	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	191	PRO	0	-0.050	-0.021	11.855	0.058	0.058	0.000	0.000	0.000	0.000
35	A	192	ILE	0	-0.011	0.000	6.645	0.089	0.089	0.000	0.000	0.000	0.000
36	A	193	ALA	0	-0.013	0.008	8.917	-0.155	-0.155	0.000	0.000	0.000	0.000
37	A	194	GLY	0	0.041	0.001	7.182	0.192	0.192	0.000	0.000	0.000	0.000
38	A	195	SER	0	-0.051	-0.020	6.801	-0.136	-0.136	0.000	0.000	0.000	0.000
39	A	196	ALA	0	0.036	0.023	6.076	0.244	0.244	0.000	0.000	0.000	0.000
40	A	197	PHE	0	-0.016	-0.018	7.646	-0.040	-0.040	0.000	0.000	0.000	0.000
41	A	198	LEU	0	0.022	0.008	9.273	-0.113	-0.113	0.000	0.000	0.000	0.000
42	A	199	SER	0	-0.014	-0.017	12.061	0.012	0.012	0.000	0.000	0.000	0.000
43	A	200	ASN	0	-0.034	-0.015	14.273	0.000	0.000	0.000	0.000	0.000	0.000
44	A	201	CYS	0	-0.012	0.014	15.020	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	202	THR	0	0.032	0.001	17.846	0.016	0.016	0.000	0.000	0.000	0.000
46	A	203	ASN	0	-0.017	-0.012	21.414	0.006	0.006	0.000	0.000	0.000	0.000
47	A	204	CYS	0	-0.052	-0.007	18.693	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	205	ARG	1	0.862	0.935	20.646	0.011	0.011	0.000	0.000	0.000	0.000
49	A	206	VAL	0	0.038	0.014	14.593	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	207	TYR	0	-0.025	0.003	16.782	0.001	0.001	0.000	0.000	0.000	0.000
51	A	208	VAL	0	0.017	-0.001	11.450	0.017	0.017	0.000	0.000	0.000	0.000
52	A	209	ALA	0	0.048	0.024	13.606	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	210	CYS	0	-0.029	0.002	10.342	0.060	0.060	0.000	0.000	0.000	0.000
54	A	211	HIS	0	0.022	0.011	10.887	-0.094	-0.094	0.000	0.000	0.000	0.000
55	A	212	GLN	0	-0.025	-0.021	10.696	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	213	LEU	0	0.066	0.027	10.791	0.064	0.064	0.000	0.000	0.000	0.000
57	A	214	ARG	1	0.828	0.920	11.770	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	215	LEU	0	0.031	0.008	12.578	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	216	LYS	1	0.962	0.973	15.174	0.136	0.136	0.000	0.000	0.000	0.000
60	A	217	GLY	0	0.060	0.026	16.757	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	218	CYS	0	-0.065	-0.021	16.923	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	219	THR	0	0.032	0.013	19.687	0.013	0.013	0.000	0.000	0.000	0.000
63	A	220	ASN	0	0.000	-0.016	22.746	0.000	0.000	0.000	0.000	0.000	0.000
64	A	221	LEU	0	-0.018	-0.008	17.352	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	222	ASP	-1	-0.805	-0.868	21.439	0.035	0.035	0.000	0.000	0.000	0.000
66	A	223	MET	0	-0.037	-0.020	15.171	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	224	TYR	0	0.019	0.002	19.250	0.004	0.004	0.000	0.000	0.000	0.000
68	A	225	VAL	0	0.009	-0.010	16.466	0.023	0.023	0.000	0.000	0.000	0.000
69	A	226	TRP	0	-0.006	-0.008	16.942	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	227	CYS	0	-0.036	0.001	15.275	0.064	0.064	0.000	0.000	0.000	0.000
71	A	228	ALA	0	0.035	0.028	15.522	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	229	SER	0	-0.033	-0.044	15.293	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	230	THR	0	-0.022	-0.024	17.890	0.000	0.000	0.000	0.000	0.000	0.000
74	A	231	PRO	0	0.024	0.027	16.471	0.004	0.004	0.000	0.000	0.000	0.000
75	A	232	ILE	0	0.005	0.018	16.066	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	233	ILE	0	-0.031	-0.018	16.757	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	234	GLU	-1	-0.848	-0.934	18.096	-0.052	-0.052	0.000	0.000	0.000	0.000
78	A	235	GLU	-1	-0.946	-0.971	19.750	-0.095	-0.095	0.000	0.000	0.000	0.000
79	A	236	CYS	0	-0.066	-0.002	19.503	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	237	ASP	-1	-0.856	-0.928	22.241	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	238	ALA	0	0.023	0.024	24.591	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	239	MET	0	-0.049	0.001	19.030	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	240	ARG	1	0.889	0.918	23.679	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	241	PHE	0	-0.008	-0.004	18.663	0.004	0.004	0.000	0.000	0.000	0.000
85	A	242	GLY	0	0.062	0.029	22.454	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	243	PRO	0	0.019	0.022	21.971	0.015	0.015	0.000	0.000	0.000	0.000
87	A	244	TYR	0	0.011	-0.026	15.644	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	245	ARG	1	0.910	0.946	20.619	-0.126	-0.126	0.000	0.000	0.000	0.000
89	A	246	CYS	0	-0.052	0.004	23.725	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	247	TRP	0	-0.052	-0.034	16.609	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	248	VAL	0	0.027	0.008	22.660	0.017	0.017	0.000	0.000	0.000	0.000
92	A	249	GLY	0	0.021	0.003	24.129	0.005	0.005	0.000	0.000	0.000	0.000
93	A	250	LEU	0	-0.003	0.036	18.223	0.004	0.004	0.000	0.000	0.000	0.000
94	A	251	LEU	0	-0.037	-0.021	21.494	0.013	0.013	0.000	0.000	0.000	0.000
95	A	252	SER	0	-0.096	-0.033	24.429	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	253	SER	0	-0.005	-0.011	20.270	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	254	CYS	0	-0.053	-0.030	20.391	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	255	THR	0	-0.038	-0.013	16.447	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	256	GLU	-1	-0.942	-0.976	12.962	0.426	0.426	0.000	0.000	0.000	0.000
100	A	257	ASP	-1	-0.934	-0.961	16.661	0.314	0.314	0.000	0.000	0.000	0.000
101	A	258	GLY	0	-0.030	-0.017	19.226	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	259	LYS	1	0.876	0.946	20.191	-0.246	-0.246	0.000	0.000	0.000	0.000
103	A	260	THR	0	0.049	0.022	21.286	0.013	0.013	0.000	0.000	0.000	0.000
104	A	261	TYR	0	0.005	-0.013	19.520	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	262	ALA	0	0.042	0.029	24.139	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	263	THR	0	-0.014	-0.011	25.363	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	264	HIS	0	0.019	-0.010	20.953	0.018	0.018	0.000	0.000	0.000	0.000
108	A	265	ALA	0	0.030	0.019	20.922	0.028	0.028	0.000	0.000	0.000	0.000
109	A	266	GLU	-1	-0.872	-0.934	21.551	0.211	0.211	0.000	0.000	0.000	0.000
110	A	267	TRP	0	0.034	0.015	16.674	0.048	0.048	0.000	0.000	0.000	0.000
111	A	268	VAL	0	-0.004	-0.009	16.769	0.059	0.059	0.000	0.000	0.000	0.000
112	A	269	SER	0	-0.028	-0.001	16.919	0.039	0.039	0.000	0.000	0.000	0.000
113	A	270	ARG	1	0.874	0.929	18.119	-0.250	-0.250	0.000	0.000	0.000	0.000
114	A	271	VAL	0	-0.019	-0.004	13.430	0.022	0.022	0.000	0.000	0.000	0.000
115	A	272	GLY	0	0.015	0.001	12.917	0.112	0.112	0.000	0.000	0.000	0.000
116	A	273	GLU	-1	-0.928	-0.956	12.689	0.884	0.884	0.000	0.000	0.000	0.000
117	A	274	ILE	0	-0.052	-0.016	15.010	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	275	GLU	-1	-0.941	-0.976	17.354	0.221	0.221	0.000	0.000	0.000	0.000
119	A	276	ASP	-1	-0.857	-0.943	20.714	0.162	0.162	0.000	0.000	0.000	0.000
120	A	277	THR	0	-0.001	0.001	20.739	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	278	ALA	0	0.020	0.007	22.716	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	279	ARG	1	0.892	0.961	20.537	-0.218	-0.218	0.000	0.000	0.000	0.000
123	A	280	THR	0	-0.051	-0.042	19.679	0.001	0.001	0.000	0.000	0.000	0.000
124	A	281	GLU	-1	-0.860	-0.900	21.461	0.160	0.160	0.000	0.000	0.000	0.000
125	A	282	GLN	0	0.004	-0.024	22.835	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	283	ASN	0	-0.030	-0.033	19.671	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	284	TYR	0	-0.023	0.005	21.103	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	285	VAL	0	-0.022	-0.005	22.000	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	286	LYS	1	0.915	0.959	23.889	-0.098	-0.098	0.000	0.000	0.000	0.000
130	A	287	VAL	0	0.028	0.017	20.785	0.013	0.013	0.000	0.000	0.000	0.000
131	A	288	ASP	-1	-0.942	-0.980	20.401	0.062	0.062	0.000	0.000	0.000	0.000
132	A	289	ASP	-1	-0.798	-0.890	21.171	0.007	0.007	0.000	0.000	0.000	0.000
133	A	290	PHE	0	0.043	0.009	19.154	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	291	GLN	0	0.000	0.002	22.686	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	292	TRP	0	-0.077	-0.039	25.562	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	293	VAL	0	0.054	0.021	28.214	0.005	0.005	0.000	0.000	0.000	0.000
137	A	294	LYS	1	0.848	0.936	30.693	0.007	0.007	0.000	0.000	0.000	0.000
138	A	295	LYS	1	1.028	1.007	33.015	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	296	ARG	1	0.826	0.918	33.511	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	297	ALA	0	0.116	0.053	31.716	0.000	0.000	0.000	0.000	0.000	0.000
141	A	298	SER	0	-0.001	-0.018	26.892	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	299	PRO	0	-0.059	-0.028	29.733	0.004	0.004	0.000	0.000	0.000	0.000
143	A	300	HIS	1	0.810	0.889	25.435	0.003	0.003	0.000	0.000	0.000	0.000
144	A	301	TRP	0	0.013	0.018	24.167	0.000	0.000	0.000	0.000	0.000	0.000
145	A	302	CYS	0	-0.032	-0.010	26.097	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	303	VAL	0	-0.019	-0.007	26.150	0.005	0.005	0.000	0.000	0.000	0.000
147	A	304	LEU	0	-0.008	0.003	24.906	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	305	ALA	0	0.017	0.017	28.579	0.006	0.006	0.000	0.000	0.000	0.000
149	A	306	ARG	1	0.982	0.964	31.036	-0.056	-0.056	0.000	0.000	0.000	0.000
150	A	307	GLU	-1	-0.935	-0.967	31.912	0.042	0.042	0.000	0.000	0.000	0.000
151	A	308	GLU	-1	-0.940	-0.971	30.441	0.031	0.031	0.000	0.000	0.000	0.000
152	A	309	GLU	-1	-0.981	-0.984	27.238	0.085	0.085	0.000	0.000	0.000	0.000
153	A	310	ARG	1	0.906	0.937	23.349	-0.051	-0.051	0.000	0.000	0.000	0.000
154	A	311	ALA	0	0.010	0.002	25.594	0.009	0.009	0.000	0.000	0.000	0.000
155	A	312	SER	0	-0.019	-0.013	23.362	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	313	THR	0	0.021	-0.011	25.235	0.011	0.011	0.000	0.000	0.000	0.000
157	A	314	THR	0	-0.009	0.003	22.094	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	315	VAL	0	0.041	0.027	22.903	0.014	0.014	0.000	0.000	0.000	0.000
159	A	316	PHE	0	-0.023	-0.015	14.010	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	317	GLY	0	0.003	0.028	18.401	0.008	0.008	0.000	0.000	0.000	0.000
161	A	318	PRO	0	0.008	-0.017	19.062	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	319	ALA	0	-0.020	-0.016	13.441	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	320	THR	0	0.002	-0.001	13.067	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	321	LEU	0	-0.006	-0.001	11.967	0.043	0.043	0.000	0.000	0.000	0.000
165	A	322	PRO	0	-0.028	-0.013	7.475	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	323	SER	0	-0.013	-0.012	9.648	0.070	0.070	0.000	0.000	0.000	0.000
167	A	324	SER	0	-0.042	-0.018	7.922	0.012	0.012	0.000	0.000	0.000	0.000
168	A	325	SER	0	0.018	0.015	3.632	-0.732	-0.241	0.005	-0.206	-0.289	-0.001

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Interactive mode: IFIE and PIEDA for fragment #1(A:158:GLY)