FMO DATABASE

FMODB ID: VR991

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	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	172
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1963707.944731
FMO2-HF: Nuclear repulsion	1892344.291604
FMO2-HF: Total energy	-71363.653127
FMO2-MP2: Total energy	-71568.193347

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.
1.765	2.875	2.15	-1.073	-2.185	-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 : -0.015 / q_NPA : -0.027

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	-0.032	0.001	3.874	0.318	1.346	-0.012	-0.384	-0.632	0.001
4	A	3	ASN	0	0.052	0.027	5.843	0.357	0.357	0.000	0.000	0.000	0.000
5	A	4	ARG	1	0.942	0.941	9.095	0.126	0.126	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.003	0.012	11.206	0.015	0.015	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.008	0.007	7.780	0.041	0.041	0.000	0.000	0.000	0.000
8	A	7	LYS	1	0.830	0.906	10.846	0.539	0.539	0.000	0.000	0.000	0.000
9	A	8	GLU	-1	-0.906	-0.939	14.215	-0.225	-0.225	0.000	0.000	0.000	0.000
10	A	9	LYS	1	0.926	0.946	15.557	0.256	0.256	0.000	0.000	0.000	0.000
11	A	10	SER	0	0.045	0.026	17.837	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.007	-0.005	15.782	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	12	TYR	0	0.045	0.048	14.783	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	13	LEU	0	0.029	0.001	14.686	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.023	-0.009	11.797	-0.042	-0.042	0.000	0.000	0.000	0.000
16	A	15	GLN	0	-0.058	-0.016	10.074	-0.108	-0.108	0.000	0.000	0.000	0.000
17	A	16	HIS	0	-0.042	-0.027	10.102	0.056	0.056	0.000	0.000	0.000	0.000
18	A	17	ALA	0	0.000	0.002	8.109	0.024	0.024	0.000	0.000	0.000	0.000
19	A	18	TYR	0	-0.025	-0.018	2.129	-0.476	-0.477	2.163	-0.688	-1.473	-0.005
20	A	19	ASN	0	0.012	0.021	5.043	0.217	0.300	-0.001	-0.001	-0.080	0.000
21	A	20	PRO	0	0.092	0.055	7.181	-0.136	-0.136	0.000	0.000	0.000	0.000
22	A	21	VAL	0	-0.010	0.004	8.112	0.019	0.019	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.946	-0.974	10.374	-0.239	-0.239	0.000	0.000	0.000	0.000
24	A	23	TRP	0	-0.120	-0.070	10.918	0.020	0.020	0.000	0.000	0.000	0.000
25	A	24	TYR	0	0.004	0.003	13.261	-0.050	-0.050	0.000	0.000	0.000	0.000
26	A	25	PRO	0	0.081	0.047	15.982	0.018	0.018	0.000	0.000	0.000	0.000
27	A	26	TRP	0	0.008	-0.019	18.099	0.023	0.023	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.018	-0.002	21.802	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.964	-0.986	23.454	-0.067	-0.067	0.000	0.000	0.000	0.000
30	A	29	GLU	-1	-0.856	-0.928	18.814	-0.166	-0.166	0.000	0.000	0.000	0.000
31	A	30	ALA	0	0.043	0.037	20.063	0.013	0.013	0.000	0.000	0.000	0.000
32	A	31	PHE	0	0.022	-0.012	21.302	0.018	0.018	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-1.007	-1.002	24.556	-0.054	-0.054	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.899	0.948	15.928	0.039	0.039	0.000	0.000	0.000	0.000
35	A	34	ALA	0	0.029	0.015	22.532	0.014	0.014	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.941	0.964	23.973	0.045	0.045	0.000	0.000	0.000	0.000
37	A	36	LYS	1	0.893	0.953	22.897	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.942	-0.982	20.385	0.048	0.048	0.000	0.000	0.000	0.000
39	A	38	ASN	0	-0.036	-0.006	24.758	0.003	0.003	0.000	0.000	0.000	0.000
40	A	39	LYS	1	0.935	0.986	19.211	-0.073	-0.073	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.026	0.015	24.309	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	41	VAL	0	-0.015	-0.020	22.194	0.001	0.001	0.000	0.000	0.000	0.000
43	A	42	PHE	0	-0.001	0.013	19.630	0.004	0.004	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.018	-0.015	20.299	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	44	SER	0	0.019	0.012	18.523	0.006	0.006	0.000	0.000	0.000	0.000
46	A	45	ILE	0	-0.058	-0.035	20.124	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	46	GLY	0	0.100	0.012	20.787	0.014	0.014	0.000	0.000	0.000	0.000
48	A	47	TYR	0	-0.033	-0.013	21.138	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	48	SER	0	0.055	0.024	19.491	0.009	0.009	0.000	0.000	0.000	0.000
50	A	49	THR	0	-0.064	-0.029	20.453	0.002	0.002	0.000	0.000	0.000	0.000
51	A	50	CYS	-1	-0.819	-0.881	22.203	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	51	HIS	0	0.000	-0.013	21.707	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	52	TRP	0	-0.018	-0.024	21.836	0.005	0.005	0.000	0.000	0.000	0.000
54	A	53	CYS	-1	-0.822	-0.902	19.416	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	54	HIS	0	-0.083	-0.033	17.308	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	55	MET	0	-0.081	-0.025	17.234	0.009	0.009	0.000	0.000	0.000	0.000
57	A	56	MET	0	0.017	0.023	18.430	0.011	0.011	0.000	0.000	0.000	0.000
58	A	57	ALA	0	0.012	0.004	13.568	0.019	0.019	0.000	0.000	0.000	0.000
59	A	58	HIS	0	0.010	0.017	13.716	0.020	0.020	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.902	-0.907	14.895	0.076	0.076	0.000	0.000	0.000	0.000
61	A	60	SER	0	-0.036	-0.037	16.403	0.031	0.031	0.000	0.000	0.000	0.000
62	A	61	PHE	0	0.002	-0.004	13.003	0.026	0.026	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.921	-0.968	9.277	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.880	-0.934	10.517	0.340	0.340	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.910	-0.986	7.391	1.064	1.064	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.970	-0.965	11.625	0.225	0.225	0.000	0.000	0.000	0.000
67	A	66	VAL	0	-0.023	-0.029	15.251	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	67	ALA	0	0.014	0.019	11.517	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	68	GLY	0	0.011	0.008	13.509	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	69	LEU	0	0.020	0.010	14.194	-0.034	-0.034	0.000	0.000	0.000	0.000
71	A	70	MET	0	-0.065	-0.040	15.642	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	71	ASN	0	-0.015	-0.006	11.090	-0.093	-0.093	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.991	-0.989	15.541	0.229	0.229	0.000	0.000	0.000	0.000
74	A	73	ALA	0	-0.063	-0.029	18.488	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	74	PHE	0	-0.012	-0.019	19.170	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	75	VAL	0	-0.052	-0.004	18.396	0.003	0.003	0.000	0.000	0.000	0.000
77	A	76	SER	0	0.043	0.014	15.869	0.005	0.005	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.040	-0.021	16.901	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.896	0.966	15.392	0.137	0.137	0.000	0.000	0.000	0.000
80	A	79	VAL	0	-0.010	-0.017	17.638	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	80	ASP	-1	-0.751	-0.871	19.489	-0.155	-0.155	0.000	0.000	0.000	0.000
82	A	81	ARG	1	0.883	0.944	21.141	0.078	0.078	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-1.003	-1.007	23.842	-0.118	-0.118	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.947	-0.965	21.325	-0.200	-0.200	0.000	0.000	0.000	0.000
85	A	84	ARG	1	0.770	0.855	24.198	0.110	0.110	0.000	0.000	0.000	0.000
86	A	85	PRO	0	0.063	0.035	26.368	0.008	0.008	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.798	-0.889	29.098	-0.079	-0.079	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.014	-0.006	25.419	0.007	0.007	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.793	-0.902	26.925	-0.058	-0.058	0.000	0.000	0.000	0.000
90	A	89	ASN	0	0.002	0.006	28.285	0.008	0.008	0.000	0.000	0.000	0.000
91	A	90	ILE	0	-0.033	-0.007	30.998	0.006	0.006	0.000	0.000	0.000	0.000
92	A	91	TYR	0	0.029	-0.010	27.770	0.004	0.004	0.000	0.000	0.000	0.000
93	A	92	MET	0	-0.006	0.025	29.299	0.008	0.008	0.000	0.000	0.000	0.000
94	A	93	THR	0	-0.025	-0.022	31.486	0.005	0.005	0.000	0.000	0.000	0.000
95	A	94	VAL	0	-0.001	0.003	31.703	0.004	0.004	0.000	0.000	0.000	0.000
96	A	95	CYS	0	-0.015	0.005	30.376	0.005	0.005	0.000	0.000	0.000	0.000
97	A	96	GLN	0	-0.039	-0.020	32.422	0.004	0.004	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.052	-0.010	35.721	0.002	0.002	0.000	0.000	0.000	0.000
99	A	98	ILE	0	0.015	0.014	32.856	0.002	0.002	0.000	0.000	0.000	0.000
100	A	99	LEU	0	-0.077	-0.046	30.853	0.003	0.003	0.000	0.000	0.000	0.000
101	A	100	GLY	0	-0.016	0.008	35.534	0.002	0.002	0.000	0.000	0.000	0.000
102	A	101	ARG	1	0.852	0.903	30.777	0.001	0.001	0.000	0.000	0.000	0.000
103	A	102	GLY	0	0.030	-0.008	31.904	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	GLY	0	-0.041	-0.020	29.815	0.002	0.002	0.000	0.000	0.000	0.000
105	A	104	TRP	0	-0.032	-0.030	24.685	0.002	0.002	0.000	0.000	0.000	0.000
106	A	105	PRO	0	0.151	0.052	21.435	0.004	0.004	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.101	-0.046	23.523	0.011	0.011	0.000	0.000	0.000	0.000
108	A	107	ASN	0	-0.013	-0.022	21.439	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	108	ILE	0	-0.001	0.001	24.225	0.006	0.006	0.000	0.000	0.000	0.000
110	A	109	ILE	0	0.007	0.018	24.412	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	110	MET	0	-0.042	-0.010	25.869	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	111	THR	0	0.034	0.024	27.075	0.004	0.004	0.000	0.000	0.000	0.000
113	A	112	PRO	0	0.051	0.030	26.825	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	113	GLY	0	-0.094	-0.051	28.210	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	114	LYS	1	0.906	0.953	27.894	0.051	0.051	0.000	0.000	0.000	0.000
116	A	115	LYS	1	0.878	0.941	30.149	0.009	0.009	0.000	0.000	0.000	0.000
117	A	116	PRO	0	0.022	-0.011	30.367	0.004	0.004	0.000	0.000	0.000	0.000
118	A	117	PHE	0	0.053	0.024	28.260	0.001	0.001	0.000	0.000	0.000	0.000
119	A	118	PHE	0	0.031	0.014	27.223	0.005	0.005	0.000	0.000	0.000	0.000
120	A	119	ALA	0	0.005	0.010	28.486	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	120	GLY	0	0.004	-0.008	27.248	0.007	0.007	0.000	0.000	0.000	0.000
122	A	121	THR	0	0.026	0.035	26.608	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	122	TYR	0	-0.075	-0.089	21.431	0.000	0.000	0.000	0.000	0.000	0.000
124	A	123	ILE	0	-0.050	-0.023	23.068	0.002	0.002	0.000	0.000	0.000	0.000
125	A	124	PRO	0	0.003	0.023	22.285	0.000	0.000	0.000	0.000	0.000	0.000
126	A	125	LYS	1	1.017	1.016	17.761	-0.175	-0.175	0.000	0.000	0.000	0.000
127	A	126	ASN	0	-0.015	-0.018	21.499	0.014	0.014	0.000	0.000	0.000	0.000
128	A	127	THR	0	0.017	0.010	24.682	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	128	ARG	1	0.892	0.962	26.250	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	129	PHE	0	0.010	-0.008	30.790	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	130	ASN	0	-0.031	-0.014	34.093	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	131	GLN	0	0.034	0.007	28.757	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	132	ILE	0	0.035	0.030	27.665	0.004	0.004	0.000	0.000	0.000	0.000
134	A	133	GLY	0	0.030	0.007	25.269	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	134	MET	0	0.010	-0.010	19.171	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	135	LEU	0	-0.010	-0.003	18.950	0.000	0.000	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.873	-0.927	22.199	0.080	0.080	0.000	0.000	0.000	0.000
138	A	137	LEU	0	-0.031	-0.011	24.275	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	138	VAL	0	0.007	0.002	19.890	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	139	PRO	0	0.018	0.007	22.396	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	140	ARG	1	0.944	0.974	24.653	-0.074	-0.074	0.000	0.000	0.000	0.000
142	A	141	ILE	0	0.004	0.000	25.540	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	142	LYS	1	0.840	0.912	22.489	-0.116	-0.116	0.000	0.000	0.000	0.000
144	A	143	GLU	-1	-0.902	-0.950	26.094	0.071	0.071	0.000	0.000	0.000	0.000
145	A	144	ILE	0	-0.016	-0.008	29.242	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	145	TRP	0	-0.064	-0.035	27.641	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.878	-0.936	26.457	0.083	0.083	0.000	0.000	0.000	0.000
148	A	147	GLN	0	-0.058	-0.038	30.775	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	148	GLN	0	-0.048	-0.026	33.677	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	149	HIS	0	0.016	0.020	31.572	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.926	-0.973	34.572	0.012	0.012	0.000	0.000	0.000	0.000
152	A	151	GLU	-1	-0.903	-0.948	36.999	0.017	0.017	0.000	0.000	0.000	0.000
153	A	152	VAL	0	-0.026	-0.012	31.381	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	153	LEU	0	-0.036	-0.017	33.703	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	154	ASP	-1	-0.826	-0.910	36.208	0.004	0.004	0.000	0.000	0.000	0.000
156	A	155	SER	0	-0.020	-0.016	36.205	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	156	ALA	0	-0.028	-0.026	33.962	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.932	-0.957	35.687	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	158	LYS	1	0.765	0.885	38.798	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	159	ILE	0	-0.038	-0.004	35.540	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	THR	0	-0.004	0.015	38.197	0.000	0.000	0.000	0.000	0.000	0.000
162	A	161	SER	0	0.061	0.012	36.930	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	162	THR	0	0.015	0.010	37.569	0.002	0.002	0.000	0.000	0.000	0.000
164	A	163	ILE	0	0.071	0.037	31.925	0.003	0.003	0.000	0.000	0.000	0.000
165	A	164	GLN	0	0.027	0.004	30.891	0.002	0.002	0.000	0.000	0.000	0.000
166	A	165	GLU	-1	-0.925	-0.977	34.208	0.019	0.019	0.000	0.000	0.000	0.000
167	A	166	MET	0	0.016	0.023	34.730	0.003	0.003	0.000	0.000	0.000	0.000
168	A	167	ILE	0	-0.043	-0.011	30.003	0.004	0.004	0.000	0.000	0.000	0.000
169	A	168	LYS	1	0.884	0.939	32.964	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.948	-0.982	35.075	0.030	0.030	0.000	0.000	0.000	0.000
171	A	170	SER	0	-0.083	-0.032	32.531	0.004	0.004	0.000	0.000	0.000	0.000
172	A	171	SER	0	-0.083	-0.020	32.461	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)