FMO DATABASE

FMODB ID: R9358

Calculation Name: 4EJR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EJR

Chain ID: A

ChEMBL ID:

UniProt ID: Q3HNQ2

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	163
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1528332.90942
FMO2-HF: Nuclear repulsion	1466057.353503
FMO2-HF: Total energy	-62275.555917
FMO2-MP2: Total energy	-62458.23274

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:67:THR)

Summations of interaction energy for fragment #1(A:67:THR)

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.
-15.788	-12.195	9.543	-4.788	-8.347	0.007

Interaction energy analysis for fragmet #1(A:67:THR)

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 : -0.008

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	69	ARG	1	0.906	0.946	2.231	-10.292	-10.394	7.664	-2.773	-4.788	0.020
4	A	70	THR	0	-0.024	-0.009	2.157	-8.499	-5.193	1.880	-1.975	-3.211	-0.013
5	A	71	ASN	0	-0.017	-0.004	3.849	1.137	1.526	-0.001	-0.040	-0.348	0.000
6	A	72	PHE	0	-0.028	-0.002	5.935	0.732	0.732	0.000	0.000	0.000	0.000
7	A	73	TYR	0	-0.009	-0.016	5.970	-0.602	-0.602	0.000	0.000	0.000	0.000
8	A	74	TYR	0	-0.006	-0.003	11.234	0.135	0.135	0.000	0.000	0.000	0.000
9	A	75	ASN	0	-0.022	-0.023	14.976	0.054	0.054	0.000	0.000	0.000	0.000
10	A	76	ASP	-1	-0.838	-0.914	16.850	0.013	0.013	0.000	0.000	0.000	0.000
11	A	77	VAL	0	-0.093	-0.046	20.455	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	78	PHE	0	0.023	0.022	23.200	0.018	0.018	0.000	0.000	0.000	0.000
13	A	79	THR	0	-0.026	-0.022	26.494	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	80	TRP	0	0.043	0.029	29.163	0.007	0.007	0.000	0.000	0.000	0.000
15	A	81	SER	0	-0.006	-0.009	31.480	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	82	VAL	0	-0.016	-0.026	35.057	0.004	0.004	0.000	0.000	0.000	0.000
17	A	83	ALA	0	-0.031	-0.010	38.006	0.003	0.003	0.000	0.000	0.000	0.000
18	A	84	ASP	-1	-0.865	-0.921	34.326	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	85	ALA	0	0.031	0.029	37.237	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	86	PRO	0	-0.048	-0.036	37.213	0.003	0.003	0.000	0.000	0.000	0.000
21	A	87	GLY	0	0.029	0.011	36.313	0.002	0.002	0.000	0.000	0.000	0.000
22	A	88	SER	0	-0.061	-0.033	35.135	0.006	0.006	0.000	0.000	0.000	0.000
23	A	89	ILE	0	-0.027	-0.025	29.966	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	90	LEU	0	-0.023	-0.002	29.224	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	91	TYR	0	0.007	-0.006	20.803	0.001	0.001	0.000	0.000	0.000	0.000
26	A	92	THR	0	-0.032	-0.024	25.600	0.007	0.007	0.000	0.000	0.000	0.000
27	A	93	VAL	0	0.032	0.028	20.437	0.001	0.001	0.000	0.000	0.000	0.000
28	A	94	GLN	0	0.035	0.021	22.919	0.010	0.010	0.000	0.000	0.000	0.000
29	A	95	HIS	0	-0.029	-0.037	15.660	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	96	SER	0	0.049	0.023	17.842	0.017	0.017	0.000	0.000	0.000	0.000
31	A	97	PRO	0	0.019	0.012	14.052	0.016	0.016	0.000	0.000	0.000	0.000
32	A	98	GLN	0	0.016	0.010	14.371	0.012	0.012	0.000	0.000	0.000	0.000
33	A	99	ASN	0	-0.016	0.008	15.988	-0.066	-0.066	0.000	0.000	0.000	0.000
34	A	100	ASN	0	0.076	0.034	9.121	0.167	0.167	0.000	0.000	0.000	0.000
35	A	101	PRO	0	0.050	0.041	10.805	0.081	0.081	0.000	0.000	0.000	0.000
36	A	102	PHE	0	-0.020	-0.019	7.232	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	103	THR	0	-0.009	-0.045	9.248	0.117	0.117	0.000	0.000	0.000	0.000
38	A	104	ALA	0	0.012	0.021	10.812	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	105	VAL	0	0.030	0.020	11.217	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	106	LEU	0	-0.009	-0.013	7.541	0.007	0.007	0.000	0.000	0.000	0.000
41	A	107	SER	0	-0.046	-0.019	12.017	-0.061	-0.061	0.000	0.000	0.000	0.000
42	A	108	GLN	0	-0.018	-0.011	15.004	-0.050	-0.050	0.000	0.000	0.000	0.000
43	A	109	MET	0	-0.053	-0.024	14.031	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	110	TYR	0	0.003	0.002	11.750	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	111	ALA	0	-0.028	0.004	17.170	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	112	GLY	0	0.035	0.012	18.611	-0.043	-0.043	0.000	0.000	0.000	0.000
47	A	113	TRP	0	-0.067	-0.038	14.944	0.091	0.091	0.000	0.000	0.000	0.000
48	A	114	ALA	0	0.017	0.015	15.085	-0.106	-0.106	0.000	0.000	0.000	0.000
49	A	115	GLY	0	0.077	0.045	14.378	0.126	0.126	0.000	0.000	0.000	0.000
50	A	116	GLY	0	0.009	-0.013	14.418	-0.056	-0.056	0.000	0.000	0.000	0.000
51	A	117	MET	0	-0.108	-0.044	11.590	0.133	0.133	0.000	0.000	0.000	0.000
52	A	118	GLN	0	-0.031	-0.010	12.500	-0.182	-0.182	0.000	0.000	0.000	0.000
53	A	119	PHE	0	0.045	0.001	13.845	0.012	0.012	0.000	0.000	0.000	0.000
54	A	120	ARG	1	0.869	0.946	12.208	0.557	0.557	0.000	0.000	0.000	0.000
55	A	121	PHE	0	0.020	0.000	16.780	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	122	ILE	0	0.029	0.010	16.904	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	123	VAL	0	0.027	0.018	21.080	0.014	0.014	0.000	0.000	0.000	0.000
58	A	124	ALA	0	0.003	0.004	24.905	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	125	GLY	0	0.052	0.019	26.281	0.009	0.009	0.000	0.000	0.000	0.000
60	A	126	SER	0	-0.042	-0.035	28.247	0.004	0.004	0.000	0.000	0.000	0.000
61	A	127	GLY	0	0.036	0.019	28.612	0.001	0.001	0.000	0.000	0.000	0.000
62	A	128	VAL	0	-0.061	-0.020	29.929	0.008	0.008	0.000	0.000	0.000	0.000
63	A	129	PHE	0	-0.010	-0.007	32.248	0.008	0.008	0.000	0.000	0.000	0.000
64	A	130	GLY	0	0.003	0.006	33.197	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	131	GLY	0	0.051	0.011	34.240	0.001	0.001	0.000	0.000	0.000	0.000
66	A	132	ARG	1	0.819	0.905	30.993	0.031	0.031	0.000	0.000	0.000	0.000
67	A	133	LEU	0	0.056	0.049	27.181	0.008	0.008	0.000	0.000	0.000	0.000
68	A	134	VAL	0	-0.001	0.003	28.704	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	135	ALA	0	-0.008	0.006	23.845	0.005	0.005	0.000	0.000	0.000	0.000
70	A	136	ALA	0	0.022	-0.005	25.904	0.002	0.002	0.000	0.000	0.000	0.000
71	A	137	VAL	0	0.002	0.000	22.196	0.008	0.008	0.000	0.000	0.000	0.000
72	A	138	ILE	0	-0.016	-0.006	25.151	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	139	PRO	0	0.012	-0.008	26.948	0.017	0.017	0.000	0.000	0.000	0.000
74	A	140	PRO	0	-0.006	-0.018	26.378	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	141	GLY	0	0.000	0.009	28.892	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	142	ILE	0	-0.023	0.011	31.599	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	143	GLU	-1	-0.918	-0.958	31.865	0.088	0.088	0.000	0.000	0.000	0.000
78	A	144	ILE	0	-0.034	-0.025	31.210	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	145	GLY	0	0.014	0.001	34.034	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	146	PRO	0	0.042	0.001	35.837	0.000	0.000	0.000	0.000	0.000	0.000
81	A	147	GLY	0	-0.019	-0.001	37.715	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	148	LEU	0	-0.078	-0.022	35.586	0.000	0.000	0.000	0.000	0.000	0.000
83	A	149	GLU	-1	-0.743	-0.844	35.793	0.016	0.016	0.000	0.000	0.000	0.000
84	A	150	VAL	0	0.026	-0.012	30.807	0.007	0.007	0.000	0.000	0.000	0.000
85	A	151	ARG	1	0.813	0.900	31.414	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	152	GLN	0	-0.013	0.007	32.330	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	153	PHE	0	-0.034	-0.022	28.757	0.009	0.009	0.000	0.000	0.000	0.000
88	A	154	PRO	0	-0.002	0.001	25.024	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	155	HIS	0	-0.022	-0.014	25.860	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	156	VAL	0	0.004	0.010	22.380	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	157	VAL	0	-0.014	-0.013	25.748	0.002	0.002	0.000	0.000	0.000	0.000
92	A	158	ILE	0	0.016	-0.002	23.643	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	159	ASP	-1	-0.864	-0.949	26.787	-0.065	-0.065	0.000	0.000	0.000	0.000
94	A	160	ALA	0	0.025	0.015	27.914	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	161	ARG	1	0.866	0.943	29.526	0.066	0.066	0.000	0.000	0.000	0.000
96	A	162	SER	0	-0.105	-0.049	24.304	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	163	LEU	0	0.019	0.008	25.076	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	164	GLU	-1	-0.971	-0.981	20.049	-0.316	-0.316	0.000	0.000	0.000	0.000
99	A	165	PRO	0	0.016	0.004	16.959	0.024	0.024	0.000	0.000	0.000	0.000
100	A	166	VAL	0	0.007	0.024	19.600	0.010	0.010	0.000	0.000	0.000	0.000
101	A	167	THR	0	-0.027	-0.032	15.088	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	168	ILE	0	-0.018	0.005	18.202	0.009	0.009	0.000	0.000	0.000	0.000
103	A	169	THR	0	-0.010	-0.008	16.030	0.018	0.018	0.000	0.000	0.000	0.000
104	A	170	MET	0	-0.012	0.019	17.223	-0.032	-0.032	0.000	0.000	0.000	0.000
105	A	171	PRO	0	0.020	0.008	17.347	0.060	0.060	0.000	0.000	0.000	0.000
106	A	172	ASP	-1	-0.745	-0.853	17.906	0.373	0.373	0.000	0.000	0.000	0.000
107	A	173	LEU	0	-0.011	-0.015	19.629	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	174	ARG	1	0.879	0.942	22.498	-0.215	-0.215	0.000	0.000	0.000	0.000
109	A	175	PRO	0	0.045	0.024	21.027	0.014	0.014	0.000	0.000	0.000	0.000
110	A	176	ASN	0	-0.044	-0.025	22.046	0.020	0.020	0.000	0.000	0.000	0.000
111	A	177	MET	0	-0.005	0.003	23.455	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	178	TYR	0	-0.016	0.006	17.407	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	179	HIS	1	0.851	0.896	19.242	-0.400	-0.400	0.000	0.000	0.000	0.000
114	A	180	PRO	0	0.041	0.029	20.173	0.052	0.052	0.000	0.000	0.000	0.000
115	A	181	THR	0	-0.085	-0.068	16.953	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	182	GLY	0	-0.036	-0.015	19.903	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	183	ASP	-1	-0.912	-0.972	23.282	0.171	0.171	0.000	0.000	0.000	0.000
118	A	184	PRO	0	0.033	0.033	23.343	0.009	0.009	0.000	0.000	0.000	0.000
119	A	185	GLY	0	-0.001	0.007	24.619	0.013	0.013	0.000	0.000	0.000	0.000
120	A	186	LEU	0	-0.048	-0.027	27.195	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	187	VAL	0	-0.023	-0.017	22.201	0.014	0.014	0.000	0.000	0.000	0.000
122	A	188	PRO	0	0.006	0.002	21.834	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	189	THR	0	0.021	0.007	23.370	0.018	0.018	0.000	0.000	0.000	0.000
124	A	190	LEU	0	-0.002	0.013	20.221	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	191	VAL	0	-0.019	-0.009	23.792	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	192	LEU	0	0.008	0.016	23.665	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	193	SER	0	0.024	0.002	27.566	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	194	VAL	0	-0.022	0.003	31.353	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	195	TYR	0	-0.023	0.000	33.135	0.004	0.004	0.000	0.000	0.000	0.000
130	A	196	ASN	0	-0.012	-0.022	34.552	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	197	ASN	0	0.057	0.005	35.219	0.001	0.001	0.000	0.000	0.000	0.000
132	A	198	LEU	0	0.021	0.025	32.343	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	199	ILE	0	-0.012	-0.003	35.683	0.004	0.004	0.000	0.000	0.000	0.000
134	A	200	ASN	0	0.067	0.031	37.006	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	201	PRO	0	-0.051	-0.004	37.450	0.005	0.005	0.000	0.000	0.000	0.000
136	A	202	PHE	0	0.008	-0.020	38.794	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	203	GLY	0	-0.009	-0.007	42.415	0.002	0.002	0.000	0.000	0.000	0.000
138	A	204	GLY	0	0.084	0.071	40.125	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	205	SER	0	-0.112	-0.060	40.055	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	206	THR	0	-0.021	-0.031	34.112	0.003	0.003	0.000	0.000	0.000	0.000
141	A	207	ASN	0	0.057	0.022	37.270	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	208	ALA	0	-0.008	-0.008	33.655	0.006	0.006	0.000	0.000	0.000	0.000
143	A	209	ILE	0	-0.002	0.015	29.382	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	210	GLN	0	-0.012	-0.014	26.168	0.012	0.012	0.000	0.000	0.000	0.000
145	A	211	VAL	0	-0.010	0.004	23.028	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	212	THR	0	0.036	0.017	19.087	0.015	0.015	0.000	0.000	0.000	0.000
147	A	213	VAL	0	-0.016	0.002	18.089	0.001	0.001	0.000	0.000	0.000	0.000
148	A	214	GLU	-1	-0.830	-0.916	13.306	-0.487	-0.487	0.000	0.000	0.000	0.000
149	A	215	THR	0	-0.003	-0.029	13.022	0.029	0.029	0.000	0.000	0.000	0.000
150	A	216	ARG	1	0.884	0.948	7.409	-0.256	-0.256	0.000	0.000	0.000	0.000
151	A	217	PRO	0	-0.014	0.020	6.767	-0.113	-0.113	0.000	0.000	0.000	0.000
152	A	218	SER	0	-0.018	-0.022	8.711	-0.087	-0.087	0.000	0.000	0.000	0.000
153	A	219	ASP	-1	-0.916	-0.969	8.797	0.805	0.805	0.000	0.000	0.000	0.000
154	A	220	ASP	-1	-0.848	-0.917	9.874	0.714	0.714	0.000	0.000	0.000	0.000
155	A	221	PHE	0	-0.081	-0.018	9.568	0.022	0.022	0.000	0.000	0.000	0.000
156	A	222	GLU	-1	-0.893	-0.956	10.271	1.053	1.053	0.000	0.000	0.000	0.000
157	A	223	PHE	0	-0.054	-0.033	10.322	-0.113	-0.113	0.000	0.000	0.000	0.000
158	A	224	VAL	0	0.010	0.003	13.615	0.011	0.011	0.000	0.000	0.000	0.000
159	A	225	MET	0	0.000	-0.011	16.495	-0.039	-0.039	0.000	0.000	0.000	0.000
160	A	226	ILE	0	0.024	0.030	15.609	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	227	ARG	1	0.925	0.974	18.835	-0.331	-0.331	0.000	0.000	0.000	0.000
162	A	228	ALA	0	-0.006	0.003	21.024	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	229	PRO	0	0.006	0.006	22.413	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:67:THR)