FMO DATABASE

FMODB ID: 66L5Z

Calculation Name: 4JOI-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JOI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H668

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	145
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1347543.427477
FMO2-HF: Nuclear repulsion	1289477.518421
FMO2-HF: Total energy	-58065.909056
FMO2-MP2: Total energy	-58236.746889

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:23:ACE )

Summations of interaction energy for fragment #1(A:23:ACE )

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.
2.667	4.971	0.134	-0.949	-1.488	-0.002

Interaction energy analysis for fragmet #1(A:23:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.011

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	25	ALA	0	-0.013	0.018	3.888	0.462	1.469	-0.002	-0.506	-0.499	0.000
4	A	26	PHE	0	-0.067	-0.040	4.901	0.125	0.142	0.000	-0.004	-0.012	0.000
5	A	27	ALA	0	0.006	0.001	5.401	-0.031	-0.031	0.000	0.000	0.000	0.000
6	A	28	LYS	1	0.878	0.942	7.263	-0.166	-0.166	0.000	0.000	0.000	0.000
7	A	29	LEU	0	0.042	0.014	8.607	0.058	0.058	0.000	0.000	0.000	0.000
8	A	30	TYR	0	0.040	0.021	12.119	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	31	ILE	0	-0.022	-0.018	14.659	0.044	0.044	0.000	0.000	0.000	0.000
10	A	32	ARG	1	0.871	0.932	16.440	-0.186	-0.186	0.000	0.000	0.000	0.000
11	A	33	ASP	-1	-0.738	-0.822	13.278	0.354	0.354	0.000	0.000	0.000	0.000
12	A	34	ILE	0	-0.070	-0.038	11.213	0.039	0.039	0.000	0.000	0.000	0.000
13	A	35	LEU	0	-0.066	-0.035	13.350	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	36	ASP	-1	-0.884	-0.931	16.149	0.249	0.249	0.000	0.000	0.000	0.000
15	A	37	MET	0	-0.009	0.029	9.343	0.064	0.064	0.000	0.000	0.000	0.000
16	A	38	LYS	1	0.958	0.983	13.777	-0.273	-0.273	0.000	0.000	0.000	0.000
17	A	39	GLU	-1	-0.841	-0.914	12.311	0.301	0.301	0.000	0.000	0.000	0.000
18	A	40	SER	0	-0.049	-0.014	10.294	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	41	ARG	1	0.994	0.971	12.239	-0.155	-0.155	0.000	0.000	0.000	0.000
20	A	42	GLN	0	-0.019	-0.008	12.798	-0.047	-0.047	0.000	0.000	0.000	0.000
21	A	43	VAL	0	-0.018	-0.011	8.830	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	44	PRO	0	0.045	0.025	10.513	0.076	0.076	0.000	0.000	0.000	0.000
23	A	45	GLY	0	-0.047	-0.023	11.077	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	46	VAL	0	-0.071	-0.025	5.870	0.067	0.067	0.000	0.000	0.000	0.000
25	A	47	PHE	0	0.001	-0.007	7.568	-0.145	-0.145	0.000	0.000	0.000	0.000
26	A	48	LEU	0	-0.022	-0.005	7.693	0.326	0.326	0.000	0.000	0.000	0.000
27	A	49	TYR	0	-0.013	-0.024	9.106	-0.137	-0.137	0.000	0.000	0.000	0.000
28	A	50	ASN	0	-0.014	-0.003	9.935	0.070	0.070	0.000	0.000	0.000	0.000
29	A	51	GLY	0	-0.003	0.001	10.817	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	52	HIS	0	-0.038	-0.027	6.184	0.275	0.275	0.000	0.000	0.000	0.000
31	A	53	PRO	0	-0.034	-0.002	3.197	-0.318	-0.172	0.031	-0.079	-0.098	0.000
32	A	54	ILE	0	0.007	-0.009	3.422	1.931	2.982	0.104	-0.325	-0.830	-0.002
33	A	55	LYS	1	0.956	0.979	3.788	-0.711	-0.645	0.001	-0.028	-0.039	0.000
34	A	56	GLN	0	-0.060	-0.033	4.444	-0.175	-0.158	0.000	-0.007	-0.010	0.000
35	A	57	VAL	0	0.073	0.047	5.887	0.227	0.227	0.000	0.000	0.000	0.000
36	A	58	ASP	-1	-0.786	-0.881	8.705	-0.080	-0.080	0.000	0.000	0.000	0.000
37	A	59	VAL	0	0.057	0.033	11.711	0.034	0.034	0.000	0.000	0.000	0.000
38	A	60	LEU	0	-0.029	-0.034	14.909	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	61	GLY	0	0.043	0.022	18.465	0.015	0.015	0.000	0.000	0.000	0.000
40	A	62	THR	0	0.013	0.015	21.595	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	63	VAL	0	-0.030	-0.011	24.234	0.007	0.007	0.000	0.000	0.000	0.000
42	A	64	ILE	0	0.040	0.014	25.450	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	65	GLY	0	-0.004	-0.002	26.947	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	66	VAL	0	0.017	0.010	26.801	0.001	0.001	0.000	0.000	0.000	0.000
45	A	67	ARG	1	0.898	0.951	27.489	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	68	GLU	-1	-0.830	-0.897	27.648	0.004	0.004	0.000	0.000	0.000	0.000
47	A	69	ARG	1	0.892	0.950	27.950	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	70	ASP	-1	-0.828	-0.915	29.739	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	71	ALA	0	0.002	-0.001	26.197	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	72	PHE	0	-0.026	-0.015	23.328	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	73	TYR	0	0.042	0.018	24.355	0.002	0.002	0.000	0.000	0.000	0.000
52	A	74	SER	0	-0.051	-0.018	23.147	0.003	0.003	0.000	0.000	0.000	0.000
53	A	75	TYR	0	0.052	0.001	22.148	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	76	GLY	0	0.069	0.039	21.944	0.009	0.009	0.000	0.000	0.000	0.000
55	A	77	VAL	0	-0.036	-0.028	19.643	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	78	ASP	-1	-0.838	-0.913	21.253	0.107	0.107	0.000	0.000	0.000	0.000
57	A	79	ASP	-1	-0.723	-0.843	17.969	0.169	0.169	0.000	0.000	0.000	0.000
58	A	80	SER	0	-0.077	-0.030	21.257	0.004	0.004	0.000	0.000	0.000	0.000
59	A	81	THR	0	-0.059	-0.055	19.262	0.010	0.010	0.000	0.000	0.000	0.000
60	A	82	GLY	0	0.003	-0.016	20.507	0.006	0.006	0.000	0.000	0.000	0.000
61	A	83	VAL	0	0.015	0.003	21.307	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	84	ILE	0	0.007	0.009	15.777	0.007	0.007	0.000	0.000	0.000	0.000
63	A	85	ASN	0	0.017	0.020	19.929	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	86	CYS	0	-0.020	0.000	17.962	0.016	0.016	0.000	0.000	0.000	0.000
65	A	87	ILE	0	-0.001	0.000	18.436	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	88	CYS	0	-0.040	-0.019	18.739	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	89	TRP	0	0.021	0.012	18.187	0.001	0.001	0.000	0.000	0.000	0.000
68	A	90	LYS	1	0.805	0.888	22.414	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	91	LYS	1	0.970	0.972	23.495	0.039	0.039	0.000	0.000	0.000	0.000
70	A	92	LEU	0	-0.037	-0.025	26.140	0.002	0.002	0.000	0.000	0.000	0.000
71	A	93	NME	0	0.044	0.048	27.026	0.002	0.002	0.000	0.000	0.000	0.000
72	A	111	ACE	0	0.022	-0.004	43.091	0.000	0.000	0.000	0.000	0.000	0.000
73	A	112	GLN	0	0.067	0.003	37.799	0.000	0.000	0.000	0.000	0.000	0.000
74	A	113	LEU	0	0.065	0.046	34.857	0.002	0.002	0.000	0.000	0.000	0.000
75	A	114	LYS	1	1.004	0.989	36.139	0.024	0.024	0.000	0.000	0.000	0.000
76	A	115	LYS	1	0.864	0.931	38.563	0.018	0.018	0.000	0.000	0.000	0.000
77	A	116	LEU	0	0.003	0.013	38.605	0.001	0.001	0.000	0.000	0.000	0.000
78	A	117	GLN	0	0.040	0.023	33.263	0.000	0.000	0.000	0.000	0.000	0.000
79	A	118	GLU	-1	-0.905	-0.935	34.459	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	119	THR	0	-0.013	-0.013	35.890	0.003	0.003	0.000	0.000	0.000	0.000
81	A	120	ILE	0	0.030	0.014	35.162	0.002	0.002	0.000	0.000	0.000	0.000
82	A	121	GLU	-1	-0.925	-0.959	30.637	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	122	GLN	0	-0.077	-0.043	33.202	0.005	0.005	0.000	0.000	0.000	0.000
84	A	123	LYS	1	0.891	0.949	35.218	0.002	0.002	0.000	0.000	0.000	0.000
85	A	124	THR	0	0.014	0.007	32.314	0.001	0.001	0.000	0.000	0.000	0.000
86	A	125	LYS	1	0.896	0.948	30.273	0.000	0.000	0.000	0.000	0.000	0.000
87	A	126	ILE	0	-0.033	-0.002	24.366	0.001	0.001	0.000	0.000	0.000	0.000
88	A	127	GLU	-1	-0.960	-0.973	28.617	0.017	0.017	0.000	0.000	0.000	0.000
89	A	128	ILE	0	-0.045	-0.041	29.265	0.003	0.003	0.000	0.000	0.000	0.000
90	A	129	GLY	0	0.008	0.009	29.189	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	130	ASP	-1	-0.798	-0.885	27.382	0.020	0.020	0.000	0.000	0.000	0.000
92	A	131	THR	0	-0.006	0.007	23.139	0.008	0.008	0.000	0.000	0.000	0.000
93	A	132	ILE	0	-0.013	-0.004	20.566	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	133	ARG	1	0.824	0.902	14.094	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	134	VAL	0	0.019	-0.005	14.749	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	135	ARG	1	0.885	0.953	11.598	0.125	0.125	0.000	0.000	0.000	0.000
97	A	136	GLY	0	0.060	0.027	11.135	-0.044	-0.044	0.000	0.000	0.000	0.000
98	A	137	SER	0	-0.091	-0.031	9.151	0.025	0.025	0.000	0.000	0.000	0.000
99	A	138	ILE	0	0.057	0.049	8.826	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	139	ARG	1	0.882	0.932	11.350	-0.043	-0.043	0.000	0.000	0.000	0.000
101	A	140	THR	0	0.065	0.034	14.314	0.017	0.017	0.000	0.000	0.000	0.000
102	A	141	TYR	0	-0.026	-0.025	17.200	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	142	ARG	1	0.913	0.955	20.556	-0.039	-0.039	0.000	0.000	0.000	0.000
104	A	143	GLU	-1	-0.944	-0.966	22.205	0.078	0.078	0.000	0.000	0.000	0.000
105	A	144	GLU	-1	-0.888	-0.916	21.370	0.107	0.107	0.000	0.000	0.000	0.000
106	A	145	ARG	1	0.824	0.886	14.160	-0.290	-0.290	0.000	0.000	0.000	0.000
107	A	146	GLU	-1	-0.871	-0.950	16.446	0.064	0.064	0.000	0.000	0.000	0.000
108	A	147	ILE	0	0.000	0.003	12.879	0.023	0.023	0.000	0.000	0.000	0.000
109	A	148	HIS	0	-0.074	-0.032	13.832	-0.040	-0.040	0.000	0.000	0.000	0.000
110	A	149	ALA	0	-0.002	-0.003	13.751	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	150	THR	0	-0.005	-0.023	11.805	0.002	0.002	0.000	0.000	0.000	0.000
112	A	151	THR	0	-0.073	-0.051	14.771	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	152	TYR	0	-0.003	0.002	16.383	0.019	0.019	0.000	0.000	0.000	0.000
114	A	153	TYR	0	-0.037	-0.015	18.321	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	154	LYS	1	0.967	0.986	21.949	0.001	0.001	0.000	0.000	0.000	0.000
116	A	155	VAL	0	-0.078	-0.056	21.482	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	156	ASP	-1	-0.895	-0.941	24.633	0.010	0.010	0.000	0.000	0.000	0.000
118	A	157	ASP	-1	-0.760	-0.897	26.022	0.036	0.036	0.000	0.000	0.000	0.000
119	A	158	PRO	0	0.018	0.023	28.068	0.004	0.004	0.000	0.000	0.000	0.000
120	A	159	VAL	0	-0.014	-0.017	30.829	0.001	0.001	0.000	0.000	0.000	0.000
121	A	160	TRP	0	0.019	0.003	27.125	0.000	0.000	0.000	0.000	0.000	0.000
122	A	161	ASN	0	-0.018	0.006	27.142	0.005	0.005	0.000	0.000	0.000	0.000
123	A	162	ILE	0	-0.001	-0.014	21.470	0.004	0.004	0.000	0.000	0.000	0.000
124	A	163	GLN	0	-0.054	-0.041	22.187	0.017	0.017	0.000	0.000	0.000	0.000
125	A	164	ILE	0	0.019	0.018	22.913	0.012	0.012	0.000	0.000	0.000	0.000
126	A	165	ALA	0	0.005	0.005	22.208	0.008	0.008	0.000	0.000	0.000	0.000
127	A	166	ARG	1	0.850	0.913	14.480	-0.117	-0.117	0.000	0.000	0.000	0.000
128	A	167	MET	0	0.000	-0.012	19.024	0.018	0.018	0.000	0.000	0.000	0.000
129	A	168	LEU	0	-0.029	-0.007	21.340	0.009	0.009	0.000	0.000	0.000	0.000
130	A	169	GLU	-1	-0.936	-0.968	15.721	0.103	0.103	0.000	0.000	0.000	0.000
131	A	170	LEU	0	0.012	-0.005	14.145	0.017	0.017	0.000	0.000	0.000	0.000
132	A	171	PRO	0	0.013	0.015	15.798	0.032	0.032	0.000	0.000	0.000	0.000
133	A	172	THR	0	-0.010	-0.003	16.601	0.009	0.009	0.000	0.000	0.000	0.000
134	A	173	ILE	0	-0.033	-0.008	10.955	0.003	0.003	0.000	0.000	0.000	0.000
135	A	174	TYR	0	-0.051	-0.067	12.400	0.063	0.063	0.000	0.000	0.000	0.000
136	A	175	ARG	1	0.974	0.996	13.959	-0.132	-0.132	0.000	0.000	0.000	0.000
137	A	176	LYS	1	0.905	0.946	14.226	-0.109	-0.109	0.000	0.000	0.000	0.000
138	A	177	VAL	0	-0.013	-0.005	7.840	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	178	TYR	0	-0.031	-0.013	6.954	0.069	0.069	0.000	0.000	0.000	0.000
140	A	179	ASP	-1	-0.790	-0.906	10.578	0.342	0.342	0.000	0.000	0.000	0.000
141	A	180	GLN	0	-0.088	-0.025	12.657	-0.066	-0.066	0.000	0.000	0.000	0.000
142	A	181	PRO	0	0.019	0.024	11.945	0.078	0.078	0.000	0.000	0.000	0.000
143	A	182	PHE	0	0.009	-0.008	5.000	0.102	0.102	0.000	0.000	0.000	0.000
144	A	183	HIS	0	-0.028	-0.004	7.407	0.005	0.005	0.000	0.000	0.000	0.000
145	A	184	NME	0	-0.019	-0.009	10.698	-0.052	-0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:ACE )