FMO DATABASE

FMODB ID: 14JMZ

Calculation Name: 5J8E-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J8E

Chain ID: A

ChEMBL ID:

UniProt ID: Q86VS8

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	152
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1444386.77566
FMO2-HF: Nuclear repulsion	1382331.593978
FMO2-HF: Total energy	-62055.181681
FMO2-MP2: Total energy	-62230.070444

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:8:ACE )

Summations of interaction energy for fragment #1(A:8: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.
-1.424	0.872	0.448	-1.118	-1.624	-0.003

Interaction energy analysis for fragmet #1(A:8:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.009

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	10	ALA	0	0.072	0.025	3.824	0.724	1.572	-0.007	-0.395	-0.445	0.000
4	A	11	GLU	-1	-0.903	-0.953	7.018	-0.483	-0.483	0.000	0.000	0.000	0.000
5	A	12	LEU	0	0.018	0.011	3.940	0.049	0.156	0.001	-0.021	-0.087	0.000
6	A	13	CYS	0	-0.030	0.002	6.696	0.306	0.306	0.000	0.000	0.000	0.000
7	A	14	GLU	-1	-0.869	-0.941	8.077	-0.164	-0.164	0.000	0.000	0.000	0.000
8	A	15	SER	0	-0.009	0.002	10.162	0.088	0.088	0.000	0.000	0.000	0.000
9	A	16	LEU	0	-0.038	-0.013	7.606	0.076	0.076	0.000	0.000	0.000	0.000
10	A	17	LEU	0	0.015	0.014	11.292	0.055	0.055	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.033	-0.026	13.742	0.026	0.026	0.000	0.000	0.000	0.000
12	A	19	TRP	0	0.038	0.020	13.766	0.026	0.026	0.000	0.000	0.000	0.000
13	A	20	ILE	0	-0.010	0.005	14.164	0.018	0.018	0.000	0.000	0.000	0.000
14	A	21	GLN	0	-0.019	-0.022	16.725	0.001	0.001	0.000	0.000	0.000	0.000
15	A	22	THR	0	-0.092	-0.054	19.055	0.004	0.004	0.000	0.000	0.000	0.000
16	A	23	PHE	0	-0.015	-0.017	17.719	0.007	0.007	0.000	0.000	0.000	0.000
17	A	24	ASN	0	-0.085	-0.032	22.164	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	25	VAL	0	-0.047	-0.025	21.559	0.004	0.004	0.000	0.000	0.000	0.000
19	A	26	ASP	-1	-0.944	-0.966	24.333	0.009	0.009	0.000	0.000	0.000	0.000
20	A	27	ALA	0	-0.044	-0.013	23.097	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	28	PRO	0	0.021	-0.003	23.221	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	29	CYS	0	0.003	-0.004	18.515	0.005	0.005	0.000	0.000	0.000	0.000
23	A	30	GLN	0	0.005	0.006	18.909	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	31	THR	0	0.010	0.007	16.704	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	32	VAL	0	0.062	0.012	11.492	0.023	0.023	0.000	0.000	0.000	0.000
26	A	33	GLU	-1	-0.839	-0.887	14.012	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	34	ASP	-1	-0.836	-0.895	16.699	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	35	LEU	0	-0.028	-0.024	13.296	0.021	0.021	0.000	0.000	0.000	0.000
29	A	36	THR	0	-0.029	-0.002	13.724	0.038	0.038	0.000	0.000	0.000	0.000
30	A	37	ASN	0	0.011	-0.012	15.728	0.024	0.024	0.000	0.000	0.000	0.000
31	A	38	GLY	0	0.008	-0.008	17.204	0.007	0.007	0.000	0.000	0.000	0.000
32	A	39	VAL	0	0.017	0.007	18.182	0.008	0.008	0.000	0.000	0.000	0.000
33	A	40	VAL	0	0.065	0.041	17.870	0.005	0.005	0.000	0.000	0.000	0.000
34	A	41	MET	0	-0.002	-0.001	13.709	0.019	0.019	0.000	0.000	0.000	0.000
35	A	42	ALA	0	-0.001	0.005	17.624	0.007	0.007	0.000	0.000	0.000	0.000
36	A	43	GLN	0	0.043	0.008	20.781	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	44	VAL	0	0.015	0.012	17.377	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	45	LEU	0	-0.028	-0.013	17.350	0.004	0.004	0.000	0.000	0.000	0.000
39	A	46	GLN	0	-0.013	-0.005	20.549	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	47	LYS	1	0.884	0.945	22.594	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	48	ILE	0	-0.022	-0.003	18.054	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	49	ASP	-1	-0.790	-0.872	22.594	0.084	0.084	0.000	0.000	0.000	0.000
43	A	50	PRO	0	-0.023	-0.003	25.141	0.003	0.003	0.000	0.000	0.000	0.000
44	A	51	ALA	0	-0.037	-0.021	27.763	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	52	TYR	0	-0.067	-0.041	23.634	0.003	0.003	0.000	0.000	0.000	0.000
46	A	53	PHE	0	-0.043	-0.025	20.625	0.005	0.005	0.000	0.000	0.000	0.000
47	A	54	ASP	-1	-0.792	-0.901	25.626	0.061	0.061	0.000	0.000	0.000	0.000
48	A	55	GLU	-1	-0.935	-0.980	28.514	0.043	0.043	0.000	0.000	0.000	0.000
49	A	56	ASN	0	-0.005	-0.012	30.549	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	57	TRP	0	-0.001	0.007	21.102	0.004	0.004	0.000	0.000	0.000	0.000
51	A	58	LEU	0	0.014	-0.021	24.225	0.006	0.006	0.000	0.000	0.000	0.000
52	A	59	ASN	0	-0.025	0.007	26.788	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	60	ARG	1	0.806	0.924	24.179	-0.104	-0.104	0.000	0.000	0.000	0.000
54	A	61	ILE	0	-0.065	-0.037	21.488	0.006	0.006	0.000	0.000	0.000	0.000
55	A	62	LYS	1	0.892	0.956	24.757	-0.076	-0.076	0.000	0.000	0.000	0.000
56	A	63	THR	0	0.099	0.045	24.613	0.004	0.004	0.000	0.000	0.000	0.000
57	A	64	GLU	-1	-0.933	-0.960	26.016	0.016	0.016	0.000	0.000	0.000	0.000
58	A	65	VAL	0	-0.087	-0.043	22.111	0.003	0.003	0.000	0.000	0.000	0.000
59	A	66	GLY	0	0.034	0.013	25.433	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	67	ASP	-1	-0.880	-0.947	23.027	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	68	ASN	0	-0.020	-0.008	23.685	0.005	0.005	0.000	0.000	0.000	0.000
62	A	69	TRP	0	0.116	0.031	19.064	0.012	0.012	0.000	0.000	0.000	0.000
63	A	70	ARG	1	0.928	0.968	19.729	-0.048	-0.048	0.000	0.000	0.000	0.000
64	A	71	LEU	0	-0.047	-0.010	21.746	0.012	0.012	0.000	0.000	0.000	0.000
65	A	72	LYS	1	0.954	0.993	18.018	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	73	ILE	0	0.013	0.026	16.372	0.017	0.017	0.000	0.000	0.000	0.000
67	A	74	SER	0	-0.087	-0.039	18.181	0.021	0.021	0.000	0.000	0.000	0.000
68	A	75	ASN	0	0.006	-0.021	20.206	0.011	0.011	0.000	0.000	0.000	0.000
69	A	76	LEU	0	0.028	0.015	14.103	0.013	0.013	0.000	0.000	0.000	0.000
70	A	77	LYS	1	0.921	0.964	16.394	-0.153	-0.153	0.000	0.000	0.000	0.000
71	A	78	LYS	1	0.869	0.948	17.923	-0.102	-0.102	0.000	0.000	0.000	0.000
72	A	79	ILE	0	0.049	0.038	16.282	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	80	LEU	0	-0.002	0.010	12.948	0.005	0.005	0.000	0.000	0.000	0.000
74	A	81	LYS	1	0.774	0.856	16.070	-0.159	-0.159	0.000	0.000	0.000	0.000
75	A	82	GLY	0	0.032	0.014	19.340	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	83	ILE	0	0.007	0.006	14.227	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	84	LEU	0	-0.041	-0.026	15.340	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	85	ASP	-1	-0.782	-0.866	18.528	0.149	0.149	0.000	0.000	0.000	0.000
79	A	86	TYR	0	-0.042	-0.041	20.177	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	87	ASN	0	0.053	0.022	17.928	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	88	HIS	0	-0.025	0.000	20.527	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	89	GLU	-1	-0.936	-0.959	23.185	0.107	0.107	0.000	0.000	0.000	0.000
83	A	90	ILE	0	-0.049	-0.016	24.586	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	91	LEU	0	-0.056	-0.010	19.656	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	92	GLY	0	0.015	0.019	23.761	0.001	0.001	0.000	0.000	0.000	0.000
86	A	93	GLN	0	-0.073	-0.048	21.280	0.012	0.012	0.000	0.000	0.000	0.000
87	A	94	GLN	0	-0.045	-0.034	18.731	0.000	0.000	0.000	0.000	0.000	0.000
88	A	95	ILE	0	-0.028	-0.012	14.159	0.005	0.005	0.000	0.000	0.000	0.000
89	A	96	ASN	0	-0.049	-0.031	11.687	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	97	ASP	-1	-0.892	-0.960	11.109	0.480	0.480	0.000	0.000	0.000	0.000
91	A	98	PHE	0	-0.045	-0.007	10.518	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	99	THR	0	-0.058	-0.039	6.414	0.030	0.030	0.000	0.000	0.000	0.000
93	A	100	LEU	0	0.012	0.010	8.726	0.105	0.105	0.000	0.000	0.000	0.000
94	A	101	PRO	0	-0.010	0.000	7.324	0.152	0.152	0.000	0.000	0.000	0.000
95	A	102	ASP	-1	-0.804	-0.901	8.018	0.154	0.154	0.000	0.000	0.000	0.000
96	A	103	VAL	0	0.011	-0.025	10.115	-0.073	-0.073	0.000	0.000	0.000	0.000
97	A	104	ASN	0	-0.090	-0.070	12.288	-0.093	-0.093	0.000	0.000	0.000	0.000
98	A	105	LEU	0	0.043	0.032	8.929	-0.047	-0.047	0.000	0.000	0.000	0.000
99	A	106	ILE	0	-0.038	0.006	9.357	-0.059	-0.059	0.000	0.000	0.000	0.000
100	A	107	GLY	0	-0.009	-0.019	11.860	-0.043	-0.043	0.000	0.000	0.000	0.000
101	A	108	GLU	-1	-1.025	-1.018	15.209	0.038	0.038	0.000	0.000	0.000	0.000
102	A	109	HIS	0	-0.032	-0.019	12.749	-0.032	-0.032	0.000	0.000	0.000	0.000
103	A	110	SER	0	-0.042	-0.054	13.129	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	111	ASP	-1	-0.867	-0.930	6.821	-0.166	-0.166	0.000	0.000	0.000	0.000
105	A	112	ALA	0	0.069	0.016	8.065	0.077	0.077	0.000	0.000	0.000	0.000
106	A	113	ALA	0	-0.055	-0.019	2.864	-0.369	-0.183	0.125	-0.119	-0.192	0.000
107	A	114	GLU	-1	-0.862	-0.942	3.742	1.760	2.259	0.008	-0.186	-0.321	-0.001
108	A	115	LEU	0	0.012	-0.007	5.837	0.160	0.160	0.000	0.000	0.000	0.000
109	A	116	GLY	0	0.009	-0.006	5.538	0.007	0.007	0.000	0.000	0.000	0.000
110	A	117	ARG	1	0.949	0.978	3.178	-3.471	-2.946	0.321	-0.386	-0.459	-0.002
111	A	118	MET	0	-0.018	-0.006	5.797	-0.217	-0.217	0.000	0.000	0.000	0.000
112	A	119	LEU	0	0.022	0.005	9.021	-0.066	-0.066	0.000	0.000	0.000	0.000
113	A	120	GLN	0	-0.009	-0.006	4.469	0.152	0.283	0.000	-0.011	-0.120	0.000
114	A	121	LEU	0	-0.006	0.010	9.043	-0.069	-0.069	0.000	0.000	0.000	0.000
115	A	122	ILE	0	0.009	0.004	11.464	-0.064	-0.064	0.000	0.000	0.000	0.000
116	A	123	LEU	0	0.020	0.008	12.058	-0.033	-0.033	0.000	0.000	0.000	0.000
117	A	124	GLY	0	-0.006	-0.003	12.868	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	125	CYS	0	-0.004	-0.003	14.408	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	126	ALA	0	0.036	0.027	16.898	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	127	VAL	0	-0.027	-0.021	15.984	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	128	ASN	0	-0.091	-0.065	17.003	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	129	CYS	0	-0.035	0.022	20.324	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	130	GLU	-1	-0.926	-0.973	22.813	0.058	0.058	0.000	0.000	0.000	0.000
124	A	131	GLN	0	0.013	-0.010	24.942	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	132	LYS	1	0.977	1.007	21.890	-0.094	-0.094	0.000	0.000	0.000	0.000
126	A	133	GLN	0	-0.031	-0.034	22.802	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.936	-0.950	25.052	0.034	0.034	0.000	0.000	0.000	0.000
128	A	135	TYR	0	0.040	0.010	19.905	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	136	ILE	0	-0.016	-0.009	18.889	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	137	GLN	0	-0.003	0.000	21.382	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	138	ALA	0	0.002	-0.003	21.819	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	139	ILE	0	0.014	-0.002	16.449	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	140	MET	0	-0.004	-0.004	19.701	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	141	MET	0	-0.032	-0.006	22.047	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	142	MET	0	-0.041	-0.006	16.448	0.000	0.000	0.000	0.000	0.000	0.000
136	A	143	GLU	-1	-0.931	-0.964	19.544	-0.084	-0.084	0.000	0.000	0.000	0.000
137	A	144	GLU	-1	-0.957	-0.991	22.098	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	145	SER	0	-0.052	-0.020	23.566	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	146	VAL	0	0.033	0.011	20.395	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	147	GLN	0	-0.003	-0.006	23.265	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	148	HIS	0	0.018	0.016	26.627	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	149	VAL	0	-0.013	0.015	25.109	0.001	0.001	0.000	0.000	0.000	0.000
143	A	150	VAL	0	0.001	0.003	25.146	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	151	MET	0	-0.003	0.005	27.931	0.001	0.001	0.000	0.000	0.000	0.000
145	A	152	THR	0	-0.018	-0.022	30.907	0.004	0.004	0.000	0.000	0.000	0.000
146	A	153	ALA	0	0.001	0.000	29.470	0.001	0.001	0.000	0.000	0.000	0.000
147	A	154	ILE	0	-0.021	-0.018	30.520	0.001	0.001	0.000	0.000	0.000	0.000
148	A	155	GLN	0	-0.045	-0.052	33.385	0.004	0.004	0.000	0.000	0.000	0.000
149	A	156	GLU	-1	-0.966	-0.969	34.478	-0.044	-0.044	0.000	0.000	0.000	0.000
150	A	157	LEU	0	-0.095	-0.035	32.300	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	158	MET	0	-0.106	-0.037	36.661	0.002	0.002	0.000	0.000	0.000	0.000
152	A	159	NME	0	-0.004	0.006	39.416	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ACE )