FMO DATABASE

FMODB ID: 9G662

Calculation Name: 5J8E-A-Xray372

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: 2023-06-20

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	150
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1437189.797945
FMO2-HF: Nuclear repulsion	1375305.524869
FMO2-HF: Total energy	-61884.273076
FMO2-MP2: Total energy	-62058.63498

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:9:ARG)

Summations of interaction energy for fragment #1(A:9:ARG)

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.
-174.553	-172.721	12.728	-4.809	-9.75	-0.042

Interaction energy analysis for fragmet #1(A:9:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.973 / q_NPA : 0.980

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	11	GLU	-1	-0.902	-0.954	1.595	-51.491	-52.205	11.386	-4.618	-6.054	-0.032
4	A	12	LEU	0	0.013	0.009	2.360	6.399	7.103	1.182	0.380	-2.266	-0.009
5	A	13	CYS	0	-0.021	0.006	3.842	6.786	7.177	0.004	-0.077	-0.318	0.000
6	A	14	GLU	-1	-0.872	-0.943	5.829	-26.213	-26.213	0.000	0.000	0.000	0.000
7	A	15	SER	0	-0.014	0.000	6.786	4.044	4.044	0.000	0.000	0.000	0.000
8	A	16	LEU	0	-0.035	-0.011	7.051	2.921	2.921	0.000	0.000	0.000	0.000
9	A	17	LEU	0	0.024	0.017	9.742	2.308	2.308	0.000	0.000	0.000	0.000
10	A	18	THR	0	-0.042	-0.030	11.695	2.008	2.008	0.000	0.000	0.000	0.000
11	A	19	TRP	0	0.040	0.021	12.771	1.098	1.098	0.000	0.000	0.000	0.000
12	A	20	ILE	0	-0.008	0.006	13.179	1.303	1.303	0.000	0.000	0.000	0.000
13	A	21	GLN	0	-0.021	-0.023	15.397	1.038	1.038	0.000	0.000	0.000	0.000
14	A	22	THR	0	-0.088	-0.052	17.384	1.025	1.025	0.000	0.000	0.000	0.000
15	A	23	PHE	0	-0.013	-0.016	17.278	0.814	0.814	0.000	0.000	0.000	0.000
16	A	24	ASN	0	-0.089	-0.034	21.304	0.584	0.584	0.000	0.000	0.000	0.000
17	A	25	VAL	0	-0.044	-0.024	20.406	0.584	0.584	0.000	0.000	0.000	0.000
18	A	26	ASP	-1	-0.945	-0.967	23.210	-10.747	-10.747	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.044	-0.013	21.816	0.012	0.012	0.000	0.000	0.000	0.000
20	A	28	PRO	0	0.019	-0.004	21.531	-0.341	-0.341	0.000	0.000	0.000	0.000
21	A	29	CYS	0	0.006	-0.002	16.859	-0.318	-0.318	0.000	0.000	0.000	0.000
22	A	30	GLN	0	0.001	0.004	16.862	-0.828	-0.828	0.000	0.000	0.000	0.000
23	A	31	THR	0	0.009	0.007	13.838	-1.295	-1.295	0.000	0.000	0.000	0.000
24	A	32	VAL	0	0.062	0.012	9.506	0.651	0.651	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.839	-0.887	12.240	-17.521	-17.521	0.000	0.000	0.000	0.000
26	A	34	ASP	-1	-0.836	-0.896	15.262	-15.357	-15.357	0.000	0.000	0.000	0.000
27	A	35	LEU	0	-0.029	-0.025	11.932	0.791	0.791	0.000	0.000	0.000	0.000
28	A	36	THR	0	-0.026	-0.001	12.942	0.715	0.715	0.000	0.000	0.000	0.000
29	A	37	ASN	0	0.011	-0.013	15.001	0.262	0.262	0.000	0.000	0.000	0.000
30	A	38	GLY	0	0.008	-0.008	16.760	0.739	0.739	0.000	0.000	0.000	0.000
31	A	39	VAL	0	0.016	0.007	17.746	0.247	0.247	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.064	0.040	16.738	0.311	0.311	0.000	0.000	0.000	0.000
33	A	41	MET	0	-0.001	-0.001	13.233	-0.151	-0.151	0.000	0.000	0.000	0.000
34	A	42	ALA	0	-0.003	0.004	16.953	0.313	0.313	0.000	0.000	0.000	0.000
35	A	43	GLN	0	0.042	0.008	20.345	0.150	0.150	0.000	0.000	0.000	0.000
36	A	44	VAL	0	0.021	0.014	16.927	0.332	0.332	0.000	0.000	0.000	0.000
37	A	45	LEU	0	-0.030	-0.013	17.595	0.164	0.164	0.000	0.000	0.000	0.000
38	A	46	GLN	0	-0.015	-0.006	20.530	0.203	0.203	0.000	0.000	0.000	0.000
39	A	47	LYS	1	0.884	0.944	22.271	11.550	11.550	0.000	0.000	0.000	0.000
40	A	48	ILE	0	-0.018	-0.002	18.144	0.176	0.176	0.000	0.000	0.000	0.000
41	A	49	ASP	-1	-0.786	-0.870	22.763	-9.771	-9.771	0.000	0.000	0.000	0.000
42	A	50	PRO	0	-0.027	-0.004	25.502	0.066	0.066	0.000	0.000	0.000	0.000
43	A	51	ALA	0	-0.039	-0.022	27.877	0.269	0.269	0.000	0.000	0.000	0.000
44	A	52	TYR	0	-0.067	-0.041	24.356	0.067	0.067	0.000	0.000	0.000	0.000
45	A	53	PHE	0	-0.041	-0.024	21.287	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	54	ASP	-1	-0.796	-0.902	25.843	-9.171	-9.171	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.933	-0.979	28.425	-8.733	-8.733	0.000	0.000	0.000	0.000
48	A	56	ASN	0	-0.007	-0.014	30.328	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	57	TRP	0	0.000	0.007	21.306	-0.221	-0.221	0.000	0.000	0.000	0.000
50	A	58	LEU	0	0.013	-0.022	23.905	-0.260	-0.260	0.000	0.000	0.000	0.000
51	A	59	ASN	0	-0.025	0.006	26.611	-0.059	-0.059	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.807	0.925	24.574	10.213	10.213	0.000	0.000	0.000	0.000
53	A	61	ILE	0	-0.063	-0.036	21.526	-0.183	-0.183	0.000	0.000	0.000	0.000
54	A	62	LYS	1	0.892	0.956	24.701	10.358	10.358	0.000	0.000	0.000	0.000
55	A	63	THR	0	0.100	0.046	24.263	-0.409	-0.409	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.937	-0.962	25.345	-10.493	-10.493	0.000	0.000	0.000	0.000
57	A	65	VAL	0	-0.087	-0.043	21.772	0.105	0.105	0.000	0.000	0.000	0.000
58	A	66	GLY	0	0.034	0.013	24.778	0.158	0.158	0.000	0.000	0.000	0.000
59	A	67	ASP	-1	-0.880	-0.947	22.467	-13.384	-13.384	0.000	0.000	0.000	0.000
60	A	68	ASN	0	-0.020	-0.008	23.413	-0.267	-0.267	0.000	0.000	0.000	0.000
61	A	69	TRP	0	0.116	0.031	19.174	0.065	0.065	0.000	0.000	0.000	0.000
62	A	70	ARG	1	0.931	0.969	20.006	11.738	11.738	0.000	0.000	0.000	0.000
63	A	71	LEU	0	-0.049	-0.010	22.250	0.084	0.084	0.000	0.000	0.000	0.000
64	A	72	LYS	1	0.954	0.993	17.642	15.765	15.765	0.000	0.000	0.000	0.000
65	A	73	ILE	0	0.016	0.028	17.009	-0.046	-0.046	0.000	0.000	0.000	0.000
66	A	74	SER	0	-0.091	-0.041	18.704	0.084	0.084	0.000	0.000	0.000	0.000
67	A	75	ASN	0	0.007	-0.020	20.212	0.604	0.604	0.000	0.000	0.000	0.000
68	A	76	LEU	0	0.028	0.016	14.153	0.144	0.144	0.000	0.000	0.000	0.000
69	A	77	LYS	1	0.924	0.965	17.011	13.096	13.096	0.000	0.000	0.000	0.000
70	A	78	LYS	1	0.866	0.946	18.818	11.150	11.150	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.053	0.040	16.494	0.289	0.289	0.000	0.000	0.000	0.000
72	A	80	LEU	0	-0.004	0.010	13.920	0.045	0.045	0.000	0.000	0.000	0.000
73	A	81	LYS	1	0.773	0.855	16.902	10.880	10.880	0.000	0.000	0.000	0.000
74	A	82	GLY	0	0.032	0.014	20.402	0.316	0.316	0.000	0.000	0.000	0.000
75	A	83	ILE	0	0.007	0.006	14.835	0.186	0.186	0.000	0.000	0.000	0.000
76	A	84	LEU	0	-0.044	-0.027	16.899	0.197	0.197	0.000	0.000	0.000	0.000
77	A	85	ASP	-1	-0.779	-0.864	19.852	-10.407	-10.407	0.000	0.000	0.000	0.000
78	A	86	TYR	0	-0.039	-0.041	21.176	0.118	0.118	0.000	0.000	0.000	0.000
79	A	87	ASN	0	0.050	0.021	19.807	0.324	0.324	0.000	0.000	0.000	0.000
80	A	88	HIS	0	-0.025	-0.001	22.004	0.078	0.078	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.935	-0.959	24.822	-9.370	-9.370	0.000	0.000	0.000	0.000
82	A	90	ILE	0	-0.045	-0.014	25.758	0.353	0.353	0.000	0.000	0.000	0.000
83	A	91	LEU	0	-0.057	-0.011	21.061	0.159	0.159	0.000	0.000	0.000	0.000
84	A	92	GLY	0	0.013	0.018	25.236	0.126	0.126	0.000	0.000	0.000	0.000
85	A	93	GLN	0	-0.074	-0.049	22.817	-0.245	-0.245	0.000	0.000	0.000	0.000
86	A	94	GLN	0	-0.043	-0.033	20.653	-0.118	-0.118	0.000	0.000	0.000	0.000
87	A	95	ILE	0	-0.027	-0.011	15.580	-0.351	-0.351	0.000	0.000	0.000	0.000
88	A	96	ASN	0	-0.049	-0.031	13.390	0.783	0.783	0.000	0.000	0.000	0.000
89	A	97	ASP	-1	-0.894	-0.961	13.030	-15.067	-15.067	0.000	0.000	0.000	0.000
90	A	98	PHE	0	-0.045	-0.008	13.027	0.276	0.276	0.000	0.000	0.000	0.000
91	A	99	THR	0	-0.056	-0.038	9.082	-0.070	-0.070	0.000	0.000	0.000	0.000
92	A	100	LEU	0	0.013	0.010	10.725	-0.597	-0.597	0.000	0.000	0.000	0.000
93	A	101	PRO	0	-0.008	0.002	8.847	-0.672	-0.672	0.000	0.000	0.000	0.000
94	A	102	ASP	-1	-0.806	-0.901	9.602	-15.915	-15.915	0.000	0.000	0.000	0.000
95	A	103	VAL	0	0.008	-0.026	11.374	-0.540	-0.540	0.000	0.000	0.000	0.000
96	A	104	ASN	0	-0.087	-0.070	13.186	1.087	1.087	0.000	0.000	0.000	0.000
97	A	105	LEU	0	0.038	0.030	10.322	0.440	0.440	0.000	0.000	0.000	0.000
98	A	106	ILE	0	-0.031	0.008	9.596	-0.483	-0.483	0.000	0.000	0.000	0.000
99	A	107	GLY	0	-0.016	-0.022	11.948	0.174	0.174	0.000	0.000	0.000	0.000
100	A	108	GLU	-1	-1.018	-1.015	15.594	-14.655	-14.655	0.000	0.000	0.000	0.000
101	A	109	HIS	0	-0.038	-0.021	12.944	0.062	0.062	0.000	0.000	0.000	0.000
102	A	110	SER	0	-0.047	-0.055	12.499	-0.928	-0.928	0.000	0.000	0.000	0.000
103	A	111	ASP	-1	-0.863	-0.929	6.914	-32.145	-32.145	0.000	0.000	0.000	0.000
104	A	112	ALA	0	0.061	0.013	6.365	0.090	0.090	0.000	0.000	0.000	0.000
105	A	113	ALA	0	-0.046	-0.017	2.759	-3.261	-2.459	0.158	-0.347	-0.613	0.000
106	A	114	GLU	-1	-0.858	-0.939	3.626	-24.553	-24.076	0.000	-0.134	-0.343	-0.001
107	A	115	LEU	0	0.011	-0.008	6.384	1.365	1.365	0.000	0.000	0.000	0.000
108	A	116	GLY	0	0.009	-0.007	4.324	1.541	1.586	-0.001	-0.007	-0.037	0.000
109	A	117	ARG	1	0.952	0.981	4.658	27.541	27.668	-0.001	-0.006	-0.119	0.000
110	A	118	MET	0	-0.022	-0.007	6.451	1.852	1.852	0.000	0.000	0.000	0.000
111	A	119	LEU	0	0.024	0.005	8.532	1.513	1.513	0.000	0.000	0.000	0.000
112	A	120	GLN	0	-0.009	-0.006	5.755	-0.988	-0.988	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.009	0.008	9.722	1.343	1.343	0.000	0.000	0.000	0.000
114	A	122	ILE	0	0.011	0.005	12.483	1.038	1.038	0.000	0.000	0.000	0.000
115	A	123	LEU	0	0.021	0.009	12.052	0.792	0.792	0.000	0.000	0.000	0.000
116	A	124	GLY	0	-0.009	-0.004	13.775	0.765	0.765	0.000	0.000	0.000	0.000
117	A	125	CYS	0	-0.002	-0.003	15.545	0.958	0.958	0.000	0.000	0.000	0.000
118	A	126	ALA	0	0.033	0.027	17.535	0.650	0.650	0.000	0.000	0.000	0.000
119	A	127	VAL	0	-0.026	-0.021	16.863	0.631	0.631	0.000	0.000	0.000	0.000
120	A	128	ASN	0	-0.086	-0.063	18.355	0.682	0.682	0.000	0.000	0.000	0.000
121	A	129	CYS	0	-0.036	0.022	21.550	0.555	0.555	0.000	0.000	0.000	0.000
122	A	130	GLU	-1	-0.929	-0.974	23.801	-9.029	-9.029	0.000	0.000	0.000	0.000
123	A	131	GLN	0	0.013	-0.010	25.404	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.977	1.007	22.684	10.779	10.779	0.000	0.000	0.000	0.000
125	A	133	GLN	0	-0.028	-0.033	23.057	-0.467	-0.467	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.937	-0.950	24.751	-11.001	-11.001	0.000	0.000	0.000	0.000
127	A	135	TYR	0	0.035	0.008	19.955	-0.482	-0.482	0.000	0.000	0.000	0.000
128	A	136	ILE	0	-0.009	-0.007	18.772	-0.627	-0.627	0.000	0.000	0.000	0.000
129	A	137	GLN	0	-0.008	-0.002	20.895	-0.257	-0.257	0.000	0.000	0.000	0.000
130	A	138	ALA	0	0.002	-0.003	20.973	-0.118	-0.118	0.000	0.000	0.000	0.000
131	A	139	ILE	0	0.017	0.000	15.884	-0.488	-0.488	0.000	0.000	0.000	0.000
132	A	140	MET	0	-0.004	-0.003	18.232	-0.633	-0.633	0.000	0.000	0.000	0.000
133	A	141	MET	0	-0.034	-0.007	20.349	0.140	0.140	0.000	0.000	0.000	0.000
134	A	142	MET	0	-0.041	-0.006	14.234	0.030	0.030	0.000	0.000	0.000	0.000
135	A	143	GLU	-1	-0.930	-0.964	17.033	-16.731	-16.731	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.957	-0.991	19.420	-11.203	-11.203	0.000	0.000	0.000	0.000
137	A	145	SER	0	-0.052	-0.020	20.722	0.343	0.343	0.000	0.000	0.000	0.000
138	A	146	VAL	0	0.033	0.011	16.762	0.151	0.151	0.000	0.000	0.000	0.000
139	A	147	GLN	0	-0.004	-0.006	19.520	0.369	0.369	0.000	0.000	0.000	0.000
140	A	148	HIS	0	0.019	0.017	22.790	0.418	0.418	0.000	0.000	0.000	0.000
141	A	149	VAL	0	-0.013	0.015	20.577	0.373	0.373	0.000	0.000	0.000	0.000
142	A	150	VAL	0	0.002	0.003	20.428	0.218	0.218	0.000	0.000	0.000	0.000
143	A	151	MET	0	-0.004	0.005	23.182	0.384	0.384	0.000	0.000	0.000	0.000
144	A	152	THR	0	-0.017	-0.022	26.159	0.540	0.540	0.000	0.000	0.000	0.000
145	A	153	ALA	0	0.002	0.000	23.936	0.273	0.273	0.000	0.000	0.000	0.000
146	A	154	ILE	0	-0.021	-0.018	25.372	0.281	0.281	0.000	0.000	0.000	0.000
147	A	155	GLN	0	-0.041	-0.050	27.977	0.557	0.557	0.000	0.000	0.000	0.000
148	A	156	GLU	-1	-0.973	-0.973	28.554	-9.737	-9.737	0.000	0.000	0.000	0.000
149	A	157	LEU	0	-0.096	-0.034	25.775	0.060	0.060	0.000	0.000	0.000	0.000
150	A	158	MET	0	-0.104	-0.029	30.315	0.301	0.301	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ARG)