FMO DATABASE

FMODB ID: 14MMZ

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	OptHSide
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	-1965799.920013
FMO2-HF: Nuclear repulsion	1894434.432236
FMO2-HF: Total energy	-71365.487777
FMO2-MP2: Total energy	-71569.990497

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.
2.059	4.221	1.235	-1.227	-2.17	-0.001

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 : 0.012 / q_NPA : 0.005

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	-0.005	3.874	0.372	1.739	-0.013	-0.626	-0.728	0.003
4	A	3	ASN	0	0.044	0.020	5.857	0.215	0.215	0.000	0.000	0.000	0.000
5	A	4	ARG	1	0.872	0.888	9.129	0.478	0.478	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.013	0.003	11.262	0.040	0.040	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.014	0.003	7.803	0.095	0.095	0.000	0.000	0.000	0.000
8	A	7	LYS	1	0.840	0.913	10.842	0.687	0.687	0.000	0.000	0.000	0.000
9	A	8	GLU	-1	-0.900	-0.936	14.219	-0.276	-0.276	0.000	0.000	0.000	0.000
10	A	9	LYS	1	0.921	0.944	15.547	0.269	0.269	0.000	0.000	0.000	0.000
11	A	10	SER	0	0.049	0.016	17.921	0.013	0.013	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.017	0.002	15.775	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	12	TYR	0	0.028	0.023	14.786	0.000	0.000	0.000	0.000	0.000	0.000
14	A	13	LEU	0	0.025	0.001	14.706	0.010	0.010	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.005	0.000	11.805	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	15	GLN	0	-0.073	-0.025	10.079	-0.082	-0.082	0.000	0.000	0.000	0.000
17	A	16	HIS	0	-0.031	-0.028	10.124	0.108	0.108	0.000	0.000	0.000	0.000
18	A	17	ALA	0	0.006	0.009	8.125	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	18	TYR	0	-0.016	-0.014	2.360	-0.576	0.131	1.249	-0.600	-1.357	-0.004
20	A	19	ASN	0	-0.019	0.005	5.084	0.256	0.344	-0.001	-0.001	-0.085	0.000
21	A	20	PRO	0	0.096	0.059	7.203	-0.253	-0.253	0.000	0.000	0.000	0.000
22	A	21	VAL	0	-0.024	0.003	8.127	-0.095	-0.095	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.889	-0.959	10.438	-0.611	-0.611	0.000	0.000	0.000	0.000
24	A	23	TRP	0	-0.110	-0.070	10.999	0.029	0.029	0.000	0.000	0.000	0.000
25	A	24	TYR	0	-0.024	-0.017	13.305	-0.093	-0.093	0.000	0.000	0.000	0.000
26	A	25	PRO	0	0.069	0.044	15.951	0.043	0.043	0.000	0.000	0.000	0.000
27	A	26	TRP	0	0.018	-0.013	18.131	0.011	0.011	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.012	-0.005	21.837	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.861	-0.930	23.486	-0.137	-0.137	0.000	0.000	0.000	0.000
30	A	29	GLU	-1	-0.806	-0.873	18.671	-0.393	-0.393	0.000	0.000	0.000	0.000
31	A	30	ALA	0	0.051	0.033	20.165	0.001	0.001	0.000	0.000	0.000	0.000
32	A	31	PHE	0	0.053	0.001	21.315	0.014	0.014	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.885	-0.919	24.352	-0.150	-0.150	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.882	0.958	15.651	0.334	0.334	0.000	0.000	0.000	0.000
35	A	34	ALA	0	0.021	0.011	22.540	0.012	0.012	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.853	0.894	23.983	0.148	0.148	0.000	0.000	0.000	0.000
37	A	36	LYS	1	0.817	0.911	22.511	0.185	0.185	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.914	-0.954	20.185	-0.175	-0.175	0.000	0.000	0.000	0.000
39	A	38	ASN	0	-0.022	-0.004	24.762	0.011	0.011	0.000	0.000	0.000	0.000
40	A	39	LYS	1	0.877	0.953	18.813	0.118	0.118	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.019	0.008	24.410	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	41	VAL	0	-0.009	-0.015	22.286	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	42	PHE	0	-0.007	0.009	19.567	0.018	0.018	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.003	-0.008	20.360	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	44	SER	0	0.021	0.017	18.581	0.020	0.020	0.000	0.000	0.000	0.000
46	A	45	ILE	0	-0.036	-0.023	20.171	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	46	GLY	0	0.011	-0.022	20.747	0.021	0.021	0.000	0.000	0.000	0.000
48	A	47	TYR	0	0.017	0.008	21.176	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	48	SER	0	0.054	0.029	19.472	0.018	0.018	0.000	0.000	0.000	0.000
50	A	49	THR	0	-0.022	0.002	20.470	0.015	0.015	0.000	0.000	0.000	0.000
51	A	50	CYS	0	-0.048	0.012	19.553	0.011	0.011	0.000	0.000	0.000	0.000
52	A	51	HIS	0	0.026	0.002	21.740	0.011	0.011	0.000	0.000	0.000	0.000
53	A	52	TRP	0	0.031	0.002	21.874	0.013	0.013	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.009	0.005	17.341	0.013	0.013	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.044	-0.004	17.277	0.026	0.026	0.000	0.000	0.000	0.000
56	A	56	MET	0	0.010	0.013	18.481	0.015	0.015	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.012	0.006	13.642	0.013	0.013	0.000	0.000	0.000	0.000
58	A	58	HIS	0	0.022	0.019	13.771	0.045	0.045	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.884	-0.920	14.949	0.197	0.197	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.011	-0.023	16.470	0.017	0.017	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.011	-0.017	13.128	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.909	-0.958	9.398	0.316	0.316	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.808	-0.884	10.584	0.512	0.512	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.877	-0.969	7.521	1.005	1.005	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.906	-0.933	11.632	0.196	0.196	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.009	-0.023	15.257	-0.062	-0.062	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.025	0.023	11.551	-0.056	-0.056	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.017	0.012	13.506	-0.066	-0.066	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.016	0.006	14.199	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	70	MET	0	-0.061	-0.037	15.639	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.019	-0.010	11.087	-0.072	-0.072	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.966	-0.974	15.548	0.027	0.027	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.031	-0.008	18.492	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.013	-0.018	19.121	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.038	0.004	18.407	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.040	0.015	15.890	0.036	0.036	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.038	-0.017	16.956	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.863	0.952	15.137	0.110	0.110	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.006	-0.008	17.683	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.760	-0.868	19.533	-0.095	-0.095	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.856	0.933	21.169	0.034	0.034	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.948	-0.992	23.624	-0.055	-0.055	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.926	-0.956	21.145	-0.187	-0.187	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.786	0.853	24.383	0.124	0.124	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.064	0.034	26.393	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.774	-0.858	29.125	-0.092	-0.092	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.001	0.004	25.567	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.804	-0.909	26.940	-0.041	-0.041	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.046	-0.029	28.324	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.005	0.014	31.063	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.037	-0.010	27.808	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.005	0.018	29.544	0.009	0.009	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.031	-0.025	31.535	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.012	0.010	31.627	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	CYS	0	-0.023	-0.003	30.436	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.053	-0.025	32.480	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.041	-0.007	35.776	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.009	0.013	32.886	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.071	-0.037	30.882	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.003	0.012	35.596	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.860	0.916	30.743	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.046	0.000	31.956	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.024	-0.012	29.863	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	TRP	0	-0.044	-0.034	24.754	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.045	-0.012	21.451	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.066	-0.014	23.573	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.002	-0.013	21.485	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.015	0.005	24.285	0.007	0.007	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.004	0.021	24.540	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	MET	0	-0.038	-0.004	26.001	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.029	0.016	27.089	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.043	0.024	26.983	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.065	-0.035	28.223	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.824	0.911	27.813	0.124	0.124	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.814	0.898	30.203	0.055	0.055	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.003	-0.009	30.459	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.067	0.019	28.081	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.026	0.011	27.322	0.008	0.008	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.005	0.005	28.535	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.028	0.010	27.313	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.031	0.037	26.668	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.095	-0.097	22.117	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.025	-0.009	23.112	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.007	0.020	22.350	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.851	0.921	17.367	-0.316	-0.316	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.005	-0.015	21.567	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.012	-0.036	24.751	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.872	0.943	25.872	-0.099	-0.099	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.015	-0.005	30.857	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.014	-0.002	34.159	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.020	0.006	28.568	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.035	0.033	27.728	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.027	0.009	25.341	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.001	-0.013	19.149	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.017	-0.009	19.109	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.791	-0.848	22.209	0.077	0.077	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.036	-0.011	24.445	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.000	0.000	19.899	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.016	0.010	22.544	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.895	0.934	24.661	-0.068	-0.068	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.007	-0.004	25.554	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.846	0.903	22.706	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.873	-0.934	26.102	0.025	0.025	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.011	-0.009	29.248	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	TRP	0	-0.057	-0.021	27.597	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.876	-0.923	26.256	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.091	-0.050	30.781	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.052	-0.035	33.685	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.031	0.020	31.295	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.910	-0.967	34.581	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.856	-0.907	37.100	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.016	-0.010	31.353	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.027	-0.013	33.760	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.822	-0.883	36.220	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.028	-0.006	35.875	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.052	-0.031	33.947	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.869	-0.907	35.702	-0.049	-0.049	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.773	0.862	38.813	0.020	0.020	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.060	-0.017	35.741	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.030	-0.005	38.260	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.046	0.008	36.994	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.010	-0.004	37.639	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.040	0.024	31.900	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	GLN	0	0.023	0.002	30.906	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.817	-0.903	34.279	0.021	0.021	0.000	0.000	0.000	0.000
166	A	166	MET	0	0.037	0.036	34.962	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.028	-0.005	29.908	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.737	0.846	32.977	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.950	-0.975	35.148	0.025	0.025	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.068	-0.039	32.650	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.086	-0.019	32.789	0.007	0.007	0.000	0.000	0.000	0.000

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