FMO DATABASE

FMODB ID: K9133

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1524486.476802
FMO2-HF: Nuclear repulsion	1462209.260586
FMO2-HF: Total energy	-62277.216215
FMO2-MP2: Total energy	-62459.683657

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.
-18.409	-12.787	9.979	-6.85	-8.752	-0.003

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 : 0.032 / q_NPA : 0.012

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	0.867	0.927	2.301	-10.356	-6.155	2.518	-2.943	-3.777	0.019
4	A	70	THR	0	-0.010	0.003	1.959	-10.560	-10.227	7.389	-3.588	-4.134	-0.022
5	A	71	ASN	0	-0.052	-0.014	2.951	0.768	1.752	0.073	-0.300	-0.757	0.000
6	A	72	PHE	0	-0.007	-0.002	5.689	0.697	0.697	0.000	0.000	0.000	0.000
7	A	73	TYR	0	-0.008	-0.006	4.835	0.041	0.145	-0.001	-0.019	-0.084	0.000
8	A	74	TYR	0	0.012	0.008	11.241	0.115	0.115	0.000	0.000	0.000	0.000
9	A	75	ASN	0	-0.040	-0.021	14.498	0.039	0.039	0.000	0.000	0.000	0.000
10	A	76	ASP	-1	-0.808	-0.886	16.630	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	77	VAL	0	-0.052	-0.024	20.337	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	78	PHE	0	0.014	0.024	23.253	0.017	0.017	0.000	0.000	0.000	0.000
13	A	79	THR	0	-0.011	-0.017	26.561	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	80	TRP	0	0.002	0.010	29.140	0.004	0.004	0.000	0.000	0.000	0.000
15	A	81	SER	0	-0.031	-0.049	31.628	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	82	VAL	0	-0.014	-0.018	35.248	0.002	0.002	0.000	0.000	0.000	0.000
17	A	83	ALA	0	-0.014	0.009	38.425	0.003	0.003	0.000	0.000	0.000	0.000
18	A	84	ASP	-1	-0.810	-0.871	34.848	-0.054	-0.054	0.000	0.000	0.000	0.000
19	A	85	ALA	0	0.037	0.016	36.781	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	86	PRO	0	-0.047	-0.038	37.020	0.000	0.000	0.000	0.000	0.000	0.000
21	A	87	GLY	0	0.027	0.029	36.364	0.003	0.003	0.000	0.000	0.000	0.000
22	A	88	SER	0	-0.066	-0.050	35.426	0.004	0.004	0.000	0.000	0.000	0.000
23	A	89	ILE	0	-0.006	-0.010	29.995	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	90	LEU	0	-0.052	-0.020	29.574	0.000	0.000	0.000	0.000	0.000	0.000
25	A	91	TYR	0	-0.058	-0.055	21.298	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	92	THR	0	-0.054	-0.043	25.246	0.006	0.006	0.000	0.000	0.000	0.000
27	A	93	VAL	0	0.027	0.024	20.079	0.000	0.000	0.000	0.000	0.000	0.000
28	A	94	GLN	0	0.036	0.024	22.670	0.004	0.004	0.000	0.000	0.000	0.000
29	A	95	HIS	0	-0.033	-0.041	15.692	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	96	SER	0	0.054	0.019	18.189	0.020	0.020	0.000	0.000	0.000	0.000
31	A	97	PRO	0	0.022	0.009	14.445	0.003	0.003	0.000	0.000	0.000	0.000
32	A	98	GLN	0	-0.011	-0.009	14.402	0.017	0.017	0.000	0.000	0.000	0.000
33	A	99	ASN	0	-0.026	-0.006	15.909	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	100	ASN	0	0.073	0.022	9.803	0.080	0.080	0.000	0.000	0.000	0.000
35	A	101	PRO	0	0.042	0.034	11.185	0.083	0.083	0.000	0.000	0.000	0.000
36	A	102	PHE	0	-0.016	-0.008	7.399	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	103	THR	0	-0.013	-0.034	9.466	0.124	0.124	0.000	0.000	0.000	0.000
38	A	104	ALA	0	0.038	0.036	11.191	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	105	VAL	0	0.020	0.026	11.920	0.004	0.004	0.000	0.000	0.000	0.000
40	A	106	LEU	0	-0.014	-0.010	7.718	0.015	0.015	0.000	0.000	0.000	0.000
41	A	107	SER	0	-0.037	-0.029	12.369	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	108	GLN	0	-0.010	-0.006	15.527	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	109	MET	0	-0.045	-0.017	13.624	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	110	TYR	0	-0.007	0.000	12.150	0.001	0.001	0.000	0.000	0.000	0.000
45	A	111	ALA	0	-0.008	0.008	17.366	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	112	GLY	0	0.027	0.004	18.878	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	113	TRP	0	-0.058	-0.025	15.228	0.063	0.063	0.000	0.000	0.000	0.000
48	A	114	ALA	0	0.018	0.005	15.392	-0.071	-0.071	0.000	0.000	0.000	0.000
49	A	115	GLY	0	0.077	0.045	14.548	0.082	0.082	0.000	0.000	0.000	0.000
50	A	116	GLY	0	-0.018	-0.024	14.733	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	117	MET	0	-0.042	-0.019	12.068	0.084	0.084	0.000	0.000	0.000	0.000
52	A	118	GLN	0	-0.014	0.003	11.546	-0.146	-0.146	0.000	0.000	0.000	0.000
53	A	119	PHE	0	0.033	0.000	13.639	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	120	ARG	1	0.825	0.883	11.676	0.650	0.650	0.000	0.000	0.000	0.000
55	A	121	PHE	0	0.018	0.005	16.528	0.007	0.007	0.000	0.000	0.000	0.000
56	A	122	ILE	0	0.029	0.011	17.103	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	123	VAL	0	0.025	0.015	21.207	0.013	0.013	0.000	0.000	0.000	0.000
58	A	124	ALA	0	0.004	0.014	25.023	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	125	GLY	0	0.034	0.005	26.502	0.011	0.011	0.000	0.000	0.000	0.000
60	A	126	SER	0	-0.034	-0.035	28.206	0.005	0.005	0.000	0.000	0.000	0.000
61	A	127	GLY	0	0.028	0.029	28.942	0.001	0.001	0.000	0.000	0.000	0.000
62	A	128	VAL	0	-0.075	-0.040	30.043	0.008	0.008	0.000	0.000	0.000	0.000
63	A	129	PHE	0	-0.005	-0.003	31.993	0.008	0.008	0.000	0.000	0.000	0.000
64	A	130	GLY	0	-0.002	0.006	33.282	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	131	GLY	0	0.063	0.023	34.297	0.001	0.001	0.000	0.000	0.000	0.000
66	A	132	ARG	1	0.795	0.875	31.040	0.063	0.063	0.000	0.000	0.000	0.000
67	A	133	LEU	0	0.042	0.040	26.992	0.008	0.008	0.000	0.000	0.000	0.000
68	A	134	VAL	0	-0.023	-0.013	28.575	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	135	ALA	0	0.026	0.018	23.724	0.003	0.003	0.000	0.000	0.000	0.000
70	A	136	ALA	0	0.024	-0.002	25.448	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	137	VAL	0	-0.012	-0.006	21.758	0.005	0.005	0.000	0.000	0.000	0.000
72	A	138	ILE	0	0.013	0.012	24.713	0.002	0.002	0.000	0.000	0.000	0.000
73	A	139	PRO	0	0.015	-0.007	26.536	0.011	0.011	0.000	0.000	0.000	0.000
74	A	140	PRO	0	-0.049	-0.013	26.651	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	141	GLY	0	0.010	0.003	28.973	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	142	ILE	0	-0.023	-0.013	31.825	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	143	GLU	-1	-0.900	-0.944	32.084	0.029	0.029	0.000	0.000	0.000	0.000
78	A	144	ILE	0	-0.039	-0.021	31.275	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	145	GLY	0	0.043	0.017	34.097	0.000	0.000	0.000	0.000	0.000	0.000
80	A	146	PRO	0	0.004	-0.013	36.397	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	147	GLY	0	0.000	0.005	37.803	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	148	LEU	0	-0.071	-0.022	35.465	0.001	0.001	0.000	0.000	0.000	0.000
83	A	149	GLU	-1	-0.771	-0.851	35.090	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	150	VAL	0	0.028	-0.004	30.598	0.005	0.005	0.000	0.000	0.000	0.000
85	A	151	ARG	1	0.829	0.884	30.856	0.034	0.034	0.000	0.000	0.000	0.000
86	A	152	GLN	0	-0.025	-0.008	32.054	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	153	PHE	0	-0.008	0.003	28.427	0.007	0.007	0.000	0.000	0.000	0.000
88	A	154	PRO	0	0.002	-0.005	24.546	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	155	HIS	0	-0.051	-0.018	25.350	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	156	VAL	0	0.009	0.014	22.403	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	157	VAL	0	-0.013	-0.008	25.605	0.006	0.006	0.000	0.000	0.000	0.000
92	A	158	ILE	0	0.031	0.014	23.496	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	159	ASP	-1	-0.815	-0.916	26.572	-0.088	-0.088	0.000	0.000	0.000	0.000
94	A	160	ALA	0	0.014	0.016	27.885	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	161	ARG	1	0.827	0.917	29.780	0.094	0.094	0.000	0.000	0.000	0.000
96	A	162	SER	0	-0.042	-0.038	24.843	0.000	0.000	0.000	0.000	0.000	0.000
97	A	163	LEU	0	0.002	0.003	24.869	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	164	GLU	-1	-0.934	-0.957	20.328	-0.307	-0.307	0.000	0.000	0.000	0.000
99	A	165	PRO	0	-0.017	-0.014	16.812	0.020	0.020	0.000	0.000	0.000	0.000
100	A	166	VAL	0	0.000	0.019	19.208	0.000	0.000	0.000	0.000	0.000	0.000
101	A	167	THR	0	-0.037	-0.029	14.942	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	168	ILE	0	-0.013	0.005	18.155	0.017	0.017	0.000	0.000	0.000	0.000
103	A	169	THR	0	-0.018	-0.013	15.408	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	170	MET	0	0.002	0.032	17.118	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	171	PRO	0	0.013	-0.002	17.328	0.038	0.038	0.000	0.000	0.000	0.000
106	A	172	ASP	-1	-0.751	-0.857	17.966	0.207	0.207	0.000	0.000	0.000	0.000
107	A	173	LEU	0	-0.024	-0.014	19.645	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	174	ARG	1	0.819	0.911	22.446	-0.109	-0.109	0.000	0.000	0.000	0.000
109	A	175	PRO	0	0.060	0.036	20.657	0.011	0.011	0.000	0.000	0.000	0.000
110	A	176	ASN	0	-0.048	-0.026	21.934	0.014	0.014	0.000	0.000	0.000	0.000
111	A	177	MET	0	-0.030	-0.013	23.660	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	178	TYR	0	-0.064	-0.042	17.510	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	179	HIS	1	0.845	0.907	19.739	-0.233	-0.233	0.000	0.000	0.000	0.000
114	A	180	PRO	0	0.044	0.031	20.515	0.031	0.031	0.000	0.000	0.000	0.000
115	A	181	THR	0	-0.046	-0.048	17.382	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	182	GLY	0	-0.047	-0.010	20.105	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	183	ASP	-1	-0.903	-0.958	23.482	0.092	0.092	0.000	0.000	0.000	0.000
118	A	184	PRO	0	0.018	0.012	23.152	0.009	0.009	0.000	0.000	0.000	0.000
119	A	185	GLY	0	0.027	0.018	24.587	0.005	0.005	0.000	0.000	0.000	0.000
120	A	186	LEU	0	-0.040	-0.025	27.140	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	187	VAL	0	0.005	-0.004	22.081	0.006	0.006	0.000	0.000	0.000	0.000
122	A	188	PRO	0	0.009	0.001	21.975	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	189	THR	0	0.012	0.002	23.554	0.010	0.010	0.000	0.000	0.000	0.000
124	A	190	LEU	0	0.000	0.019	20.031	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	191	VAL	0	-0.007	0.003	23.591	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	192	LEU	0	0.000	0.005	23.283	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	193	SER	0	0.042	0.015	27.442	0.002	0.002	0.000	0.000	0.000	0.000
128	A	194	VAL	0	-0.017	0.006	31.169	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	195	TYR	0	-0.008	0.006	33.135	0.005	0.005	0.000	0.000	0.000	0.000
130	A	196	ASN	0	-0.050	-0.042	34.514	0.000	0.000	0.000	0.000	0.000	0.000
131	A	197	ASN	0	0.038	-0.003	35.128	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	198	LEU	0	0.016	0.034	32.646	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	199	ILE	0	0.000	-0.013	35.686	0.006	0.006	0.000	0.000	0.000	0.000
134	A	200	ASN	0	0.036	0.013	36.669	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	201	PRO	0	-0.041	-0.010	37.153	0.006	0.006	0.000	0.000	0.000	0.000
136	A	202	PHE	0	0.010	-0.013	38.674	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	203	GLY	0	0.003	0.010	42.851	0.002	0.002	0.000	0.000	0.000	0.000
138	A	204	GLY	0	0.035	0.048	39.886	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	205	SER	0	-0.027	-0.023	40.204	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	206	THR	0	0.034	0.017	33.956	0.004	0.004	0.000	0.000	0.000	0.000
141	A	207	ASN	0	-0.013	-0.026	36.238	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	208	ALA	0	0.004	-0.006	33.831	0.004	0.004	0.000	0.000	0.000	0.000
143	A	209	ILE	0	-0.009	0.022	29.294	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	210	GLN	0	0.008	-0.006	26.091	0.003	0.003	0.000	0.000	0.000	0.000
145	A	211	VAL	0	-0.005	-0.006	23.052	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	212	THR	0	0.025	0.025	19.444	0.011	0.011	0.000	0.000	0.000	0.000
147	A	213	VAL	0	-0.017	-0.009	18.115	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	214	GLU	-1	-0.796	-0.871	13.487	-0.556	-0.556	0.000	0.000	0.000	0.000
149	A	215	THR	0	-0.010	-0.027	12.920	0.022	0.022	0.000	0.000	0.000	0.000
150	A	216	ARG	1	0.756	0.839	6.575	-0.056	-0.056	0.000	0.000	0.000	0.000
151	A	217	PRO	0	-0.007	0.007	7.067	-0.042	-0.042	0.000	0.000	0.000	0.000
152	A	218	SER	0	0.015	0.014	8.482	-0.051	-0.051	0.000	0.000	0.000	0.000
153	A	219	ASP	-1	-0.827	-0.887	7.825	0.239	0.239	0.000	0.000	0.000	0.000
154	A	220	ASP	-1	-0.840	-0.922	9.546	0.402	0.402	0.000	0.000	0.000	0.000
155	A	221	PHE	0	-0.077	-0.012	9.863	0.023	0.023	0.000	0.000	0.000	0.000
156	A	222	GLU	-1	-0.848	-0.909	10.291	0.726	0.726	0.000	0.000	0.000	0.000
157	A	223	PHE	0	-0.020	-0.015	10.449	-0.079	-0.079	0.000	0.000	0.000	0.000
158	A	224	VAL	0	0.017	0.010	13.975	0.013	0.013	0.000	0.000	0.000	0.000
159	A	225	MET	0	-0.017	-0.018	16.985	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	226	ILE	0	0.031	0.023	15.874	0.000	0.000	0.000	0.000	0.000	0.000
161	A	227	ARG	1	0.900	0.964	19.046	-0.210	-0.210	0.000	0.000	0.000	0.000
162	A	228	ALA	0	0.026	0.014	21.070	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	229	PRO	0	-0.010	-0.002	23.215	-0.009	-0.009	0.000	0.000	0.000	0.000

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