FMO DATABASE

FMODB ID: V2451

Calculation Name: 3IRA-A-Xray312

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: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	173
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1966404.228996
FMO2-HF: Nuclear repulsion	1895021.491238
FMO2-HF: Total energy	-71382.737758
FMO2-MP2: Total energy	-71587.384207

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.
1.602	2.699	2.163	-1.085	-2.175	-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 : -0.019 / 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	-0.033	0.000	3.874	0.269	1.281	-0.009	-0.382	-0.621	0.001
4	A	3	ASN	0	0.055	0.028	5.843	0.385	0.385	0.000	0.000	0.000	0.000
5	A	4	ARG	1	0.938	0.940	9.094	0.105	0.105	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.002	0.012	11.206	0.014	0.014	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.008	0.007	7.780	0.034	0.034	0.000	0.000	0.000	0.000
8	A	7	LYS	1	0.829	0.906	10.846	0.515	0.515	0.000	0.000	0.000	0.000
9	A	8	GLU	-1	-0.907	-0.940	14.215	-0.215	-0.215	0.000	0.000	0.000	0.000
10	A	9	LYS	1	0.929	0.946	15.556	0.249	0.249	0.000	0.000	0.000	0.000
11	A	10	SER	0	0.041	0.024	17.837	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.011	-0.003	15.782	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	12	TYR	0	0.045	0.048	14.783	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	13	LEU	0	0.022	-0.001	14.685	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.020	-0.007	11.797	-0.045	-0.045	0.000	0.000	0.000	0.000
16	A	15	GLN	0	-0.052	-0.013	10.074	-0.107	-0.107	0.000	0.000	0.000	0.000
17	A	16	HIS	0	-0.043	-0.029	10.101	0.051	0.051	0.000	0.000	0.000	0.000
18	A	17	ALA	0	-0.003	0.001	8.109	0.019	0.019	0.000	0.000	0.000	0.000
19	A	18	TYR	0	-0.023	-0.018	2.128	-0.474	-0.473	2.172	-0.701	-1.472	-0.005
20	A	19	ASN	0	0.015	0.021	5.042	0.216	0.300	0.000	-0.002	-0.082	0.000
21	A	20	PRO	0	0.091	0.054	7.181	-0.122	-0.122	0.000	0.000	0.000	0.000
22	A	21	VAL	0	-0.017	0.002	8.113	0.024	0.024	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.940	-0.972	10.373	-0.217	-0.217	0.000	0.000	0.000	0.000
24	A	23	TRP	0	-0.124	-0.071	10.917	0.021	0.021	0.000	0.000	0.000	0.000
25	A	24	TYR	0	0.005	0.003	13.260	-0.046	-0.046	0.000	0.000	0.000	0.000
26	A	25	PRO	0	0.082	0.048	15.981	0.016	0.016	0.000	0.000	0.000	0.000
27	A	26	TRP	0	0.004	-0.020	18.098	0.024	0.024	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.024	0.000	21.801	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.968	-0.988	23.453	-0.061	-0.061	0.000	0.000	0.000	0.000
30	A	29	GLU	-1	-0.853	-0.926	18.813	-0.149	-0.149	0.000	0.000	0.000	0.000
31	A	30	ALA	0	0.040	0.036	20.062	0.013	0.013	0.000	0.000	0.000	0.000
32	A	31	PHE	0	0.020	-0.013	21.301	0.018	0.018	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-1.000	-1.000	24.555	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.898	0.948	15.927	0.025	0.025	0.000	0.000	0.000	0.000
35	A	34	ALA	0	0.024	0.013	22.532	0.014	0.014	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.948	0.966	23.972	0.040	0.040	0.000	0.000	0.000	0.000
37	A	36	LYS	1	0.891	0.953	22.897	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.942	-0.982	20.385	0.056	0.056	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	0.933	0.985	19.212	-0.078	-0.078	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.027	0.015	24.309	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	41	VAL	0	-0.019	-0.021	22.193	0.001	0.001	0.000	0.000	0.000	0.000
43	A	42	PHE	0	0.004	0.015	19.629	0.004	0.004	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.018	-0.016	20.298	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	44	SER	0	0.026	0.014	18.522	0.005	0.005	0.000	0.000	0.000	0.000
46	A	45	ILE	0	-0.067	-0.038	20.123	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	46	GLY	0	0.105	0.013	20.786	0.013	0.013	0.000	0.000	0.000	0.000
48	A	47	TYR	0	-0.037	-0.014	21.137	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	48	SER	0	0.057	0.024	19.491	0.008	0.008	0.000	0.000	0.000	0.000
50	A	49	THR	0	-0.064	-0.028	20.453	0.002	0.002	0.000	0.000	0.000	0.000
51	A	50	CYS	-1	-0.822	-0.883	22.202	-0.056	-0.056	0.000	0.000	0.000	0.000
52	A	51	HIS	0	0.002	-0.012	21.706	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	52	TRP	0	-0.018	-0.023	21.835	0.004	0.004	0.000	0.000	0.000	0.000
54	A	53	CYS	-1	-0.819	-0.903	19.414	-0.064	-0.064	0.000	0.000	0.000	0.000
55	A	54	HIS	0	-0.086	-0.033	17.307	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	55	MET	0	-0.081	-0.024	17.234	0.008	0.008	0.000	0.000	0.000	0.000
57	A	56	MET	0	0.019	0.023	18.429	0.010	0.010	0.000	0.000	0.000	0.000
58	A	57	ALA	0	0.010	0.004	13.567	0.018	0.018	0.000	0.000	0.000	0.000
59	A	58	HIS	0	0.013	0.019	13.715	0.017	0.017	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.902	-0.908	14.895	0.064	0.064	0.000	0.000	0.000	0.000
61	A	60	SER	0	-0.036	-0.037	16.402	0.031	0.031	0.000	0.000	0.000	0.000
62	A	61	PHE	0	-0.004	-0.007	13.001	0.026	0.026	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.915	-0.966	9.276	-0.059	-0.059	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.882	-0.935	10.516	0.313	0.313	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.911	-0.986	7.391	0.999	0.999	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.967	-0.963	11.625	0.212	0.212	0.000	0.000	0.000	0.000
67	A	66	VAL	0	-0.022	-0.029	15.252	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	67	ALA	0	0.006	0.017	11.517	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	68	GLY	0	0.017	0.010	13.509	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	69	LEU	0	0.020	0.011	14.194	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	70	MET	0	-0.066	-0.041	15.642	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	71	ASN	0	-0.019	-0.006	11.090	-0.089	-0.089	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.988	-0.988	15.541	0.226	0.226	0.000	0.000	0.000	0.000
74	A	73	ALA	0	-0.064	-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	-0.005	18.396	0.003	0.003	0.000	0.000	0.000	0.000
77	A	76	SER	0	0.044	0.015	15.868	0.003	0.003	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.040	-0.021	16.900	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.901	0.968	15.391	0.139	0.139	0.000	0.000	0.000	0.000
80	A	79	VAL	0	-0.012	-0.019	17.637	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	80	ASP	-1	-0.756	-0.873	19.488	-0.156	-0.156	0.000	0.000	0.000	0.000
82	A	81	ARG	1	0.883	0.944	21.141	0.080	0.080	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.995	-1.004	23.841	-0.119	-0.119	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.949	-0.966	21.325	-0.196	-0.196	0.000	0.000	0.000	0.000
85	A	84	ARG	1	0.769	0.855	24.197	0.108	0.108	0.000	0.000	0.000	0.000
86	A	85	PRO	0	0.065	0.035	26.367	0.008	0.008	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.801	-0.890	29.097	-0.077	-0.077	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.012	-0.006	25.418	0.007	0.007	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.794	-0.902	26.925	-0.059	-0.059	0.000	0.000	0.000	0.000
90	A	89	ASN	0	0.006	0.007	28.284	0.007	0.007	0.000	0.000	0.000	0.000
91	A	90	ILE	0	-0.038	-0.008	30.997	0.006	0.006	0.000	0.000	0.000	0.000
92	A	91	TYR	0	0.032	-0.010	27.770	0.004	0.004	0.000	0.000	0.000	0.000
93	A	92	MET	0	-0.005	0.024	29.298	0.008	0.008	0.000	0.000	0.000	0.000
94	A	93	THR	0	-0.028	-0.022	31.485	0.005	0.005	0.000	0.000	0.000	0.000
95	A	94	VAL	0	-0.003	0.002	31.702	0.004	0.004	0.000	0.000	0.000	0.000
96	A	95	CYS	0	-0.011	0.005	30.375	0.005	0.005	0.000	0.000	0.000	0.000
97	A	96	GLN	0	-0.038	-0.019	32.421	0.004	0.004	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.057	-0.012	35.720	0.002	0.002	0.000	0.000	0.000	0.000
99	A	98	ILE	0	0.005	0.007	32.855	0.002	0.002	0.000	0.000	0.000	0.000
100	A	99	LEU	0	-0.067	-0.038	30.852	0.003	0.003	0.000	0.000	0.000	0.000
101	A	100	GLY	0	-0.016	0.009	35.533	0.001	0.001	0.000	0.000	0.000	0.000
102	A	101	ARG	1	0.852	0.903	30.776	0.003	0.003	0.000	0.000	0.000	0.000
103	A	102	GLY	0	0.029	-0.008	31.902	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	GLY	0	-0.037	-0.019	29.814	0.002	0.002	0.000	0.000	0.000	0.000
105	A	104	TRP	0	-0.039	-0.033	24.684	0.002	0.002	0.000	0.000	0.000	0.000
106	A	105	PRO	0	0.153	0.051	21.434	0.004	0.004	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.093	-0.042	23.522	0.011	0.011	0.000	0.000	0.000	0.000
108	A	107	ASN	0	-0.021	-0.023	21.438	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	108	ILE	0	0.000	0.001	24.224	0.006	0.006	0.000	0.000	0.000	0.000
110	A	109	ILE	0	0.003	0.017	24.411	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	110	MET	0	-0.040	-0.009	25.868	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	111	THR	0	0.035	0.023	27.075	0.005	0.005	0.000	0.000	0.000	0.000
113	A	112	PRO	0	0.045	0.030	26.825	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	113	GLY	0	-0.088	-0.049	28.210	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	114	LYS	1	0.907	0.954	27.894	0.047	0.047	0.000	0.000	0.000	0.000
116	A	115	LYS	1	0.877	0.941	30.148	0.007	0.007	0.000	0.000	0.000	0.000
117	A	116	PRO	0	0.024	-0.010	30.366	0.004	0.004	0.000	0.000	0.000	0.000
118	A	117	PHE	0	0.045	0.022	28.260	0.001	0.001	0.000	0.000	0.000	0.000
119	A	118	PHE	0	0.033	0.014	27.222	0.005	0.005	0.000	0.000	0.000	0.000
120	A	119	ALA	0	0.008	0.010	28.485	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	120	GLY	0	0.005	-0.008	27.247	0.007	0.007	0.000	0.000	0.000	0.000
122	A	121	THR	0	0.011	0.029	26.607	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	122	TYR	0	-0.059	-0.082	21.430	0.000	0.000	0.000	0.000	0.000	0.000
124	A	123	ILE	0	-0.049	-0.023	23.067	0.003	0.003	0.000	0.000	0.000	0.000
125	A	124	PRO	0	-0.004	0.020	22.284	0.000	0.000	0.000	0.000	0.000	0.000
126	A	125	LYS	1	1.019	1.017	17.761	-0.156	-0.156	0.000	0.000	0.000	0.000
127	A	126	ASN	0	-0.014	-0.018	21.498	0.014	0.014	0.000	0.000	0.000	0.000
128	A	127	THR	0	0.022	0.012	24.681	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	128	ARG	1	0.889	0.960	26.249	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	129	PHE	0	0.013	-0.006	30.789	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	130	ASN	0	-0.029	-0.010	34.092	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	131	GLN	0	0.035	0.007	28.757	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	132	ILE	0	0.047	0.028	27.667	0.004	0.004	0.000	0.000	0.000	0.000
134	A	133	GLY	0	0.012	0.004	25.268	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	134	MET	0	0.001	-0.013	19.169	0.000	0.000	0.000	0.000	0.000	0.000
136	A	135	LEU	0	-0.003	-0.001	18.951	0.001	0.001	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.861	-0.925	22.199	0.074	0.074	0.000	0.000	0.000	0.000
138	A	137	LEU	0	-0.032	-0.012	24.275	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	138	VAL	0	0.007	0.002	19.891	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	139	PRO	0	0.021	0.008	22.396	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	140	ARG	1	0.941	0.974	24.654	-0.070	-0.070	0.000	0.000	0.000	0.000
142	A	141	ILE	0	0.001	-0.001	25.541	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	142	LYS	1	0.848	0.915	22.488	-0.114	-0.114	0.000	0.000	0.000	0.000
144	A	143	GLU	-1	-0.908	-0.952	26.095	0.069	0.069	0.000	0.000	0.000	0.000
145	A	144	ILE	0	-0.015	-0.008	29.242	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	145	TRP	0	-0.064	-0.034	27.642	-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	-0.059	-0.038	30.775	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	148	GLN	0	-0.049	-0.028	33.677	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	149	HIS	0	0.018	0.021	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	0.013	0.013	0.000	0.000	0.000	0.000
152	A	151	GLU	-1	-0.900	-0.947	36.999	0.016	0.016	0.000	0.000	0.000	0.000
153	A	152	VAL	0	-0.028	-0.012	31.381	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	153	LEU	0	-0.039	-0.018	33.704	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	154	ASP	-1	-0.823	-0.909	36.208	0.004	0.004	0.000	0.000	0.000	0.000
156	A	155	SER	0	-0.021	-0.016	36.205	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	156	ALA	0	-0.025	-0.025	33.962	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.935	-0.957	35.686	-0.010	-0.010	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	-0.037	-0.003	35.539	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	THR	0	-0.001	0.015	38.196	0.000	0.000	0.000	0.000	0.000	0.000
162	A	161	SER	0	0.059	0.012	36.927	0.000	0.000	0.000	0.000	0.000	0.000
163	A	162	THR	0	0.011	0.007	37.568	0.002	0.002	0.000	0.000	0.000	0.000
164	A	163	ILE	0	0.069	0.036	31.925	0.003	0.003	0.000	0.000	0.000	0.000
165	A	164	GLN	0	0.034	0.007	30.891	0.002	0.002	0.000	0.000	0.000	0.000
166	A	165	GLU	-1	-0.922	-0.975	34.207	0.017	0.017	0.000	0.000	0.000	0.000
167	A	166	MET	0	0.016	0.022	34.730	0.003	0.003	0.000	0.000	0.000	0.000
168	A	167	ILE	0	-0.048	-0.013	30.003	0.004	0.004	0.000	0.000	0.000	0.000
169	A	168	LYS	1	0.888	0.941	32.964	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.941	-0.980	35.074	0.028	0.028	0.000	0.000	0.000	0.000
171	A	170	SER	0	-0.082	-0.034	32.530	0.004	0.004	0.000	0.000	0.000	0.000
172	A	171	SER	0	-0.060	-0.016	34.555	0.004	0.004	0.000	0.000	0.000	0.000
173	A	172	NME	0	-0.045	-0.010	30.847	-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 )