FMO DATABASE

FMODB ID: GNJJ1

Calculation Name: 3IRA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IRA

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PZ75

Base Structure: X-ray

Registration Date: 2023-06-19

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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1973278.789061
FMO2-HF: Nuclear repulsion	1901912.968135
FMO2-HF: Total energy	-71365.820926
FMO2-MP2: Total energy	-71570.384824

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

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.
1.408	3.406	0.031	-0.878	-1.151	0.004

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.003

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	2	PRO	0	-0.039	-0.006	3.861	-0.124	1.416	-0.015	-0.742	-0.783	0.004
4	A	3	ASN	0	0.007	0.001	6.221	0.325	0.325	0.000	0.000	0.000	0.000
5	A	4	ARG	1	0.840	0.873	9.353	0.506	0.506	0.000	0.000	0.000	0.000
6	A	5	LEU	0	0.008	0.004	11.822	0.043	0.043	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.007	0.009	8.692	0.107	0.107	0.000	0.000	0.000	0.000
8	A	7	LYS	1	0.838	0.917	11.606	0.737	0.737	0.000	0.000	0.000	0.000
9	A	8	GLU	-1	-0.895	-0.932	15.165	-0.362	-0.362	0.000	0.000	0.000	0.000
10	A	9	LYS	1	0.881	0.926	16.943	0.360	0.360	0.000	0.000	0.000	0.000
11	A	10	SER	0	0.039	0.003	18.768	0.003	0.003	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.004	-0.008	16.516	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	12	TYR	0	0.039	0.031	15.429	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	13	LEU	0	0.012	0.002	15.109	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.016	-0.012	12.447	-0.058	-0.058	0.000	0.000	0.000	0.000
16	A	15	GLN	0	-0.055	-0.023	10.804	-0.102	-0.102	0.000	0.000	0.000	0.000
17	A	16	HIS	0	-0.003	-0.015	10.317	0.060	0.060	0.000	0.000	0.000	0.000
18	A	17	ALA	0	-0.004	0.013	9.062	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	18	TYR	0	-0.002	-0.007	3.074	-0.143	0.315	0.046	-0.136	-0.368	0.000
20	A	19	ASN	0	-0.017	0.007	5.431	0.298	0.298	0.000	0.000	0.000	0.000
21	A	20	PRO	0	0.075	0.049	7.059	-0.283	-0.283	0.000	0.000	0.000	0.000
22	A	21	VAL	0	-0.012	0.010	7.947	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.854	-0.946	10.485	-0.674	-0.674	0.000	0.000	0.000	0.000
24	A	23	TRP	0	-0.082	-0.057	11.308	0.086	0.086	0.000	0.000	0.000	0.000
25	A	24	TYR	0	-0.057	-0.049	13.527	-0.094	-0.094	0.000	0.000	0.000	0.000
26	A	25	PRO	0	0.062	0.041	16.318	0.038	0.038	0.000	0.000	0.000	0.000
27	A	26	TRP	0	0.013	-0.015	18.542	0.017	0.017	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.011	-0.001	22.244	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.811	-0.902	23.447	-0.166	-0.166	0.000	0.000	0.000	0.000
30	A	29	GLU	-1	-0.800	-0.849	18.655	-0.415	-0.415	0.000	0.000	0.000	0.000
31	A	30	ALA	0	0.055	0.026	20.561	0.000	0.000	0.000	0.000	0.000	0.000
32	A	31	PHE	0	0.052	0.003	21.681	0.018	0.018	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.884	-0.916	24.336	-0.155	-0.155	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.865	0.959	15.830	0.359	0.359	0.000	0.000	0.000	0.000
35	A	34	ALA	0	0.032	0.012	22.825	0.015	0.015	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.822	0.882	24.392	0.163	0.163	0.000	0.000	0.000	0.000
37	A	36	LYS	1	0.833	0.916	22.179	0.179	0.179	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.911	-0.961	20.129	-0.169	-0.169	0.000	0.000	0.000	0.000
39	A	38	ASN	0	-0.018	0.001	24.628	0.010	0.010	0.000	0.000	0.000	0.000
40	A	39	LYS	1	0.873	0.966	18.678	0.140	0.140	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.008	0.011	24.487	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	41	VAL	0	-0.020	-0.024	22.594	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	42	PHE	0	0.010	0.005	19.528	0.018	0.018	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.008	0.005	20.459	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	44	SER	0	0.009	0.000	18.743	0.017	0.017	0.000	0.000	0.000	0.000
46	A	45	ILE	0	-0.001	-0.001	20.082	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	46	GLY	0	0.010	-0.021	20.892	0.021	0.021	0.000	0.000	0.000	0.000
48	A	47	TYR	0	0.017	0.004	21.644	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	48	SER	0	0.009	-0.007	20.100	0.015	0.015	0.000	0.000	0.000	0.000
50	A	49	THR	0	-0.005	0.000	21.084	0.012	0.012	0.000	0.000	0.000	0.000
51	A	50	CYS	0	-0.079	0.014	19.671	0.021	0.021	0.000	0.000	0.000	0.000
52	A	51	HIS	0	0.015	0.005	21.807	0.006	0.006	0.000	0.000	0.000	0.000
53	A	52	TRP	0	0.033	0.003	21.839	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.009	0.013	17.239	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.021	-0.003	17.216	0.019	0.019	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.005	0.011	18.625	0.013	0.013	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.028	0.017	13.722	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	HIS	0	0.033	0.016	14.024	0.023	0.023	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.832	-0.895	15.168	0.117	0.117	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.044	-0.044	16.122	0.021	0.021	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.026	-0.004	13.190	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.905	-0.969	9.320	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.821	-0.882	10.124	0.392	0.392	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.853	-0.956	7.588	0.761	0.761	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.923	-0.928	11.661	0.177	0.177	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.009	-0.016	15.438	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.025	0.018	11.524	-0.045	-0.045	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.003	0.002	13.540	-0.056	-0.056	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.026	0.010	14.236	-0.044	-0.044	0.000	0.000	0.000	0.000
70	A	70	MET	0	-0.045	-0.026	15.729	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.018	-0.010	11.052	-0.076	-0.076	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.978	-0.983	15.483	0.028	0.028	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.023	-0.006	18.467	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.002	-0.009	19.236	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.024	-0.002	18.653	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.038	0.020	15.786	0.033	0.033	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.030	-0.012	17.099	-0.047	-0.047	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.846	0.936	15.348	0.212	0.212	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.006	-0.017	18.102	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.739	-0.850	20.094	-0.171	-0.171	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.806	0.912	21.742	0.095	0.095	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.840	-0.915	24.031	-0.109	-0.109	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.910	-0.957	21.304	-0.262	-0.262	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.778	0.847	24.862	0.168	0.168	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.066	0.031	26.788	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.785	-0.854	29.457	-0.128	-0.128	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.010	0.004	25.664	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.793	-0.904	27.325	-0.084	-0.084	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.028	-0.019	28.701	0.014	0.014	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.004	0.017	31.321	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.033	-0.012	28.371	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.018	0.012	29.794	0.010	0.010	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.022	-0.023	31.674	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.015	-0.002	31.548	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	CYS	0	-0.038	-0.015	30.620	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.045	-0.022	32.584	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.038	-0.011	36.050	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.006	0.011	32.789	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.048	-0.025	31.120	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.014	0.019	35.862	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.858	0.921	30.494	0.018	0.018	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.079	0.020	32.269	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.049	-0.030	30.069	0.007	0.007	0.000	0.000	0.000	0.000
104	A	104	TRP	0	-0.004	-0.021	25.169	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.029	-0.019	21.552	0.009	0.009	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.068	-0.017	23.681	0.012	0.012	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.029	-0.018	21.438	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.002	0.001	24.302	0.012	0.012	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.009	0.010	24.485	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	110	MET	0	-0.030	-0.002	26.146	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.060	0.026	27.555	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.014	0.002	27.258	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.048	-0.019	28.528	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.777	0.870	27.892	0.153	0.153	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.834	0.905	30.351	0.068	0.068	0.000	0.000	0.000	0.000
116	A	116	PRO	0	-0.002	-0.007	30.616	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.058	0.019	28.084	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.030	0.014	27.142	0.008	0.008	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.010	0.002	28.681	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.042	0.022	27.385	0.010	0.010	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.008	0.009	26.854	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.038	-0.052	22.318	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.034	-0.022	23.153	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.017	0.014	22.178	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.839	0.904	16.671	-0.248	-0.248	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.020	-0.020	21.066	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.003	-0.036	24.387	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.841	0.917	25.233	-0.051	-0.051	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.020	-0.002	30.626	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.019	-0.008	34.064	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.003	0.005	28.012	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.049	0.039	27.511	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.036	0.016	24.894	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.007	-0.014	19.076	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.002	-0.001	18.971	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.820	-0.848	22.167	0.058	0.058	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.029	-0.016	24.483	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.003	0.008	19.909	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.009	0.003	22.330	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.861	0.902	24.808	-0.045	-0.045	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.004	-0.003	25.730	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.833	0.901	22.550	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.897	-0.946	26.086	0.018	0.018	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.012	-0.017	29.220	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	TRP	0	-0.046	-0.024	27.892	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.867	-0.925	25.860	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.086	-0.042	30.504	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.041	-0.029	33.678	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.006	0.010	31.026	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.891	-0.957	34.413	-0.040	-0.040	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.856	-0.894	37.382	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.002	-0.007	31.497	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.034	-0.008	33.672	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.809	-0.887	36.309	-0.033	-0.033	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.019	-0.001	36.483	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.001	-0.002	34.125	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.890	-0.917	35.923	-0.063	-0.063	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.731	0.845	38.929	0.032	0.032	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.047	-0.017	35.459	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.033	-0.012	37.975	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.017	-0.005	36.613	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.028	-0.020	37.138	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.051	0.029	31.841	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	GLN	0	0.018	-0.001	30.714	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.804	-0.890	34.095	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	MET	0	0.056	0.043	34.965	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.022	0.004	29.847	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.753	0.865	32.829	0.007	0.007	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.929	-0.966	35.128	0.010	0.010	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.095	-0.039	32.769	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.095	-0.044	32.682	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:0:ALA)