FMO DATABASE

FMODB ID: QN85Y

Calculation Name: 1MX2-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1MX2

Chain ID: B

ChEMBL ID:

UniProt ID: P42773

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	156
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1404846.778115
FMO2-HF: Nuclear repulsion	1346010.686255
FMO2-HF: Total energy	-58836.09186
FMO2-MP2: Total energy	-59009.320397

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(B:7:ASN)

Summations of interaction energy for fragment #1(B:7:ASN)

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.
-6.352	-2.364	0.543	-1.591	-2.936	0.005

Interaction energy analysis for fragmet #1(B:7:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.000

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	B	9	LEU	0	0.025	0.021	3.684	-1.333	-0.032	-0.006	-0.484	-0.810	0.001
4	B	10	ALA	0	0.021	-0.004	2.534	-0.405	0.329	0.489	-0.397	-0.825	0.001
5	B	11	SER	0	0.004	-0.012	3.420	0.738	1.588	0.009	-0.365	-0.494	0.001
6	B	12	ALA	0	0.017	0.013	5.220	0.398	0.455	-0.001	-0.004	-0.051	0.000
7	B	13	ALA	0	0.029	0.013	7.412	0.191	0.191	0.000	0.000	0.000	0.000
8	B	14	ALA	0	-0.035	-0.018	7.653	0.041	0.041	0.000	0.000	0.000	0.000
9	B	15	ARG	1	0.796	0.899	6.622	1.133	1.133	0.000	0.000	0.000	0.000
10	B	16	GLY	0	0.012	-0.002	11.266	-0.025	-0.025	0.000	0.000	0.000	0.000
11	B	17	ASP	-1	-0.843	-0.921	10.858	-0.522	-0.522	0.000	0.000	0.000	0.000
12	B	18	LEU	0	0.027	-0.005	12.211	-0.034	-0.034	0.000	0.000	0.000	0.000
13	B	19	GLU	-1	-0.914	-0.927	14.352	-0.262	-0.262	0.000	0.000	0.000	0.000
14	B	20	GLN	0	0.064	0.037	8.546	0.201	0.201	0.000	0.000	0.000	0.000
15	B	21	LEU	0	-0.038	-0.020	9.041	0.038	0.038	0.000	0.000	0.000	0.000
16	B	22	THR	0	-0.024	-0.043	10.710	0.111	0.111	0.000	0.000	0.000	0.000
17	B	23	SER	0	0.019	0.017	12.851	0.048	0.048	0.000	0.000	0.000	0.000
18	B	24	LEU	0	-0.028	-0.019	6.807	0.054	0.054	0.000	0.000	0.000	0.000
19	B	25	LEU	0	-0.042	-0.018	10.294	0.097	0.097	0.000	0.000	0.000	0.000
20	B	26	GLN	0	-0.061	-0.024	12.005	0.016	0.016	0.000	0.000	0.000	0.000
21	B	27	ASN	0	-0.042	-0.011	11.996	-0.003	-0.003	0.000	0.000	0.000	0.000
22	B	28	ASN	0	-0.052	-0.022	12.887	0.034	0.034	0.000	0.000	0.000	0.000
23	B	29	VAL	0	0.003	0.020	6.087	0.078	0.078	0.000	0.000	0.000	0.000
24	B	30	ASN	0	0.015	-0.008	7.204	-0.109	-0.109	0.000	0.000	0.000	0.000
25	B	31	VAL	0	0.026	0.003	6.891	0.124	0.124	0.000	0.000	0.000	0.000
26	B	32	ASN	0	-0.021	-0.014	8.611	0.102	0.102	0.000	0.000	0.000	0.000
27	B	33	ALA	0	-0.041	-0.003	4.879	0.086	0.086	0.000	0.000	0.000	0.000
28	B	34	GLN	0	-0.006	-0.004	6.218	0.118	0.118	0.000	0.000	0.000	0.000
29	B	35	ASN	0	0.043	0.026	3.248	-1.848	-0.988	0.052	-0.268	-0.644	0.002
30	B	36	GLY	0	0.040	0.013	3.909	-2.775	-2.589	0.000	-0.073	-0.112	0.000
31	B	37	PHE	0	-0.070	-0.037	5.926	-1.139	-1.139	0.000	0.000	0.000	0.000
32	B	38	GLY	0	0.008	-0.003	7.830	-0.589	-0.589	0.000	0.000	0.000	0.000
33	B	39	ARG	1	0.888	0.952	7.958	-2.027	-2.027	0.000	0.000	0.000	0.000
34	B	40	THR	0	0.066	0.036	7.122	0.792	0.792	0.000	0.000	0.000	0.000
35	B	41	ALA	0	0.033	-0.005	6.351	0.081	0.081	0.000	0.000	0.000	0.000
36	B	42	LEU	0	0.034	0.013	7.769	-0.088	-0.088	0.000	0.000	0.000	0.000
37	B	43	GLN	0	0.047	0.022	10.693	0.138	0.138	0.000	0.000	0.000	0.000
38	B	44	VAL	0	-0.080	-0.034	6.388	0.020	0.020	0.000	0.000	0.000	0.000
39	B	45	MET	0	-0.006	0.020	9.780	-0.162	-0.162	0.000	0.000	0.000	0.000
40	B	46	LYS	1	0.937	0.994	11.420	-0.186	-0.186	0.000	0.000	0.000	0.000
41	B	47	LEU	0	-0.006	-0.003	14.010	-0.058	-0.058	0.000	0.000	0.000	0.000
42	B	48	GLY	0	0.037	0.010	17.390	-0.027	-0.027	0.000	0.000	0.000	0.000
43	B	49	ASN	0	-0.045	-0.017	15.447	-0.073	-0.073	0.000	0.000	0.000	0.000
44	B	50	PRO	0	0.081	0.038	17.064	0.017	0.017	0.000	0.000	0.000	0.000
45	B	51	GLU	-1	-0.665	-0.842	18.615	0.080	0.080	0.000	0.000	0.000	0.000
46	B	52	ILE	0	-0.036	-0.005	12.228	-0.006	-0.006	0.000	0.000	0.000	0.000
47	B	53	ALA	0	0.046	0.004	14.279	0.031	0.031	0.000	0.000	0.000	0.000
48	B	54	ARG	1	0.824	0.938	15.990	-0.072	-0.072	0.000	0.000	0.000	0.000
49	B	55	ARG	1	0.801	0.874	14.970	-0.009	-0.009	0.000	0.000	0.000	0.000
50	B	56	LEU	0	0.006	0.001	9.565	0.012	0.012	0.000	0.000	0.000	0.000
51	B	57	LEU	0	0.006	0.012	13.360	0.036	0.036	0.000	0.000	0.000	0.000
52	B	58	LEU	0	-0.027	-0.001	16.394	-0.005	-0.005	0.000	0.000	0.000	0.000
53	B	59	ARG	1	0.853	0.918	13.771	-0.145	-0.145	0.000	0.000	0.000	0.000
54	B	60	GLY	0	0.051	0.029	14.274	0.021	0.021	0.000	0.000	0.000	0.000
55	B	61	ALA	0	-0.058	-0.020	12.518	0.043	0.043	0.000	0.000	0.000	0.000
56	B	62	ASN	0	-0.010	-0.007	13.750	-0.063	-0.063	0.000	0.000	0.000	0.000
57	B	63	PRO	0	0.016	0.002	15.495	0.064	0.064	0.000	0.000	0.000	0.000
58	B	64	ASP	-1	-0.848	-0.923	17.980	0.362	0.362	0.000	0.000	0.000	0.000
59	B	65	LEU	0	-0.069	-0.024	13.119	0.016	0.016	0.000	0.000	0.000	0.000
60	B	66	LYS	1	0.905	0.961	17.148	-0.384	-0.384	0.000	0.000	0.000	0.000
61	B	67	ASP	-1	-0.837	-0.920	15.392	0.784	0.784	0.000	0.000	0.000	0.000
62	B	68	ARG	1	0.920	0.937	15.334	-0.799	-0.799	0.000	0.000	0.000	0.000
63	B	69	THR	0	-0.030	-0.005	17.826	-0.056	-0.056	0.000	0.000	0.000	0.000
64	B	70	GLY	0	-0.008	0.006	20.014	-0.061	-0.061	0.000	0.000	0.000	0.000
65	B	71	ASN	0	-0.036	-0.006	19.554	-0.055	-0.055	0.000	0.000	0.000	0.000
66	B	72	ALA	0	0.098	0.060	18.656	0.070	0.070	0.000	0.000	0.000	0.000
67	B	73	VAL	0	0.071	0.021	15.032	-0.022	-0.022	0.000	0.000	0.000	0.000
68	B	74	ILE	0	0.021	0.007	18.084	-0.034	-0.034	0.000	0.000	0.000	0.000
69	B	75	HIS	0	-0.027	-0.026	21.461	-0.005	-0.005	0.000	0.000	0.000	0.000
70	B	76	ASP	-1	-0.873	-0.940	17.687	0.505	0.505	0.000	0.000	0.000	0.000
71	B	77	ALA	0	-0.063	-0.038	20.590	-0.031	-0.031	0.000	0.000	0.000	0.000
72	B	78	ALA	0	0.003	0.002	21.858	-0.028	-0.028	0.000	0.000	0.000	0.000
73	B	79	ARG	1	0.881	0.934	21.502	-0.381	-0.381	0.000	0.000	0.000	0.000
74	B	80	ALA	0	-0.020	-0.015	22.405	-0.017	-0.017	0.000	0.000	0.000	0.000
75	B	81	GLY	0	0.019	0.025	24.518	-0.015	-0.015	0.000	0.000	0.000	0.000
76	B	82	PHE	0	-0.021	-0.025	21.509	-0.017	-0.017	0.000	0.000	0.000	0.000
77	B	83	LEU	0	0.002	-0.008	23.642	0.014	0.014	0.000	0.000	0.000	0.000
78	B	84	ASP	-1	-0.841	-0.920	23.442	0.126	0.126	0.000	0.000	0.000	0.000
79	B	85	THR	0	-0.059	-0.050	18.293	0.008	0.008	0.000	0.000	0.000	0.000
80	B	86	LEU	0	0.043	0.025	21.328	0.017	0.017	0.000	0.000	0.000	0.000
81	B	87	GLN	0	-0.017	-0.016	23.550	0.002	0.002	0.000	0.000	0.000	0.000
82	B	88	THR	0	0.000	0.020	20.270	0.004	0.004	0.000	0.000	0.000	0.000
83	B	89	LEU	0	0.017	-0.016	18.113	0.007	0.007	0.000	0.000	0.000	0.000
84	B	90	LEU	0	-0.020	-0.013	21.397	0.004	0.004	0.000	0.000	0.000	0.000
85	B	91	GLU	-1	-0.998	-0.982	24.326	0.129	0.129	0.000	0.000	0.000	0.000
86	B	92	PHE	0	-0.079	-0.045	20.534	-0.014	-0.014	0.000	0.000	0.000	0.000
87	B	93	GLN	0	-0.054	-0.036	21.836	0.027	0.027	0.000	0.000	0.000	0.000
88	B	94	ALA	0	0.010	0.029	21.507	0.009	0.009	0.000	0.000	0.000	0.000
89	B	95	ASP	-1	-0.860	-0.935	23.037	0.223	0.223	0.000	0.000	0.000	0.000
90	B	96	VAL	0	-0.031	-0.031	25.511	0.015	0.015	0.000	0.000	0.000	0.000
91	B	97	ASN	0	-0.072	-0.060	27.723	-0.009	-0.009	0.000	0.000	0.000	0.000
92	B	98	ILE	0	0.061	0.056	22.386	0.004	0.004	0.000	0.000	0.000	0.000
93	B	99	GLU	-1	-0.872	-0.945	26.667	0.224	0.224	0.000	0.000	0.000	0.000
94	B	100	ASP	-1	-0.826	-0.921	25.025	0.317	0.317	0.000	0.000	0.000	0.000
95	B	101	ASN	0	-0.037	-0.038	25.370	-0.016	-0.016	0.000	0.000	0.000	0.000
96	B	102	GLU	-1	-1.028	-1.010	27.061	0.234	0.234	0.000	0.000	0.000	0.000
97	B	103	GLY	0	0.054	0.032	29.530	-0.021	-0.021	0.000	0.000	0.000	0.000
98	B	104	ASN	0	-0.035	-0.022	28.981	-0.033	-0.033	0.000	0.000	0.000	0.000
99	B	105	LEU	0	0.034	0.033	28.470	0.019	0.019	0.000	0.000	0.000	0.000
100	B	106	PRO	0	0.030	-0.006	25.575	-0.003	-0.003	0.000	0.000	0.000	0.000
101	B	107	LEU	0	0.015	0.007	27.672	-0.007	-0.007	0.000	0.000	0.000	0.000
102	B	108	HIS	0	0.005	0.001	31.077	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	109	LEU	0	-0.043	-0.010	25.364	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	110	ALA	0	0.029	0.016	29.048	-0.006	-0.006	0.000	0.000	0.000	0.000
105	B	111	ALA	0	-0.003	-0.002	30.091	-0.011	-0.011	0.000	0.000	0.000	0.000
106	B	112	LYS	1	0.947	0.982	30.146	-0.217	-0.217	0.000	0.000	0.000	0.000
107	B	113	GLU	-1	-0.972	-0.990	28.141	0.190	0.190	0.000	0.000	0.000	0.000
108	B	114	GLY	0	-0.058	-0.026	31.524	-0.008	-0.008	0.000	0.000	0.000	0.000
109	B	115	HIS	0	0.018	0.012	27.653	-0.022	-0.022	0.000	0.000	0.000	0.000
110	B	116	LEU	0	-0.002	-0.011	31.859	0.003	0.003	0.000	0.000	0.000	0.000
111	B	117	ARG	1	0.921	0.961	31.710	-0.093	-0.093	0.000	0.000	0.000	0.000
112	B	118	VAL	0	0.058	0.041	27.886	0.000	0.000	0.000	0.000	0.000	0.000
113	B	119	VAL	0	0.028	0.013	30.683	0.002	0.002	0.000	0.000	0.000	0.000
114	B	120	GLU	-1	-0.911	-0.964	33.482	0.091	0.091	0.000	0.000	0.000	0.000
115	B	121	PHE	0	0.026	0.002	29.053	-0.004	-0.004	0.000	0.000	0.000	0.000
116	B	122	LEU	0	-0.028	-0.013	28.763	0.001	0.001	0.000	0.000	0.000	0.000
117	B	123	VAL	0	-0.020	-0.029	32.714	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	124	LYS	1	0.811	0.928	36.128	-0.093	-0.093	0.000	0.000	0.000	0.000
119	B	125	HIS	0	-0.032	-0.013	33.626	-0.005	-0.005	0.000	0.000	0.000	0.000
120	B	126	THR	0	0.050	0.047	30.288	0.010	0.010	0.000	0.000	0.000	0.000
121	B	127	ALA	0	0.014	0.012	32.070	-0.007	-0.007	0.000	0.000	0.000	0.000
122	B	128	SER	0	-0.026	-0.010	31.881	0.010	0.010	0.000	0.000	0.000	0.000
123	B	129	ASN	0	0.004	0.013	33.513	-0.018	-0.018	0.000	0.000	0.000	0.000
124	B	130	VAL	0	0.019	-0.020	36.082	0.005	0.005	0.000	0.000	0.000	0.000
125	B	131	GLY	0	-0.019	-0.001	37.716	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	132	HIS	0	-0.066	-0.022	33.025	-0.012	-0.012	0.000	0.000	0.000	0.000
127	B	133	ARG	1	0.876	0.931	36.851	-0.125	-0.125	0.000	0.000	0.000	0.000
128	B	134	ASN	0	0.033	0.035	33.424	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	135	HIS	0	0.045	0.004	31.108	-0.022	-0.022	0.000	0.000	0.000	0.000
130	B	136	LYS	1	0.871	0.938	35.113	-0.183	-0.183	0.000	0.000	0.000	0.000
131	B	137	GLY	0	-0.007	0.003	37.933	-0.009	-0.009	0.000	0.000	0.000	0.000
132	B	138	ASP	-1	-0.919	-0.949	37.345	0.134	0.134	0.000	0.000	0.000	0.000
133	B	139	THR	0	0.008	0.013	37.169	0.009	0.009	0.000	0.000	0.000	0.000
134	B	140	ALA	0	0.042	0.011	34.733	0.001	0.001	0.000	0.000	0.000	0.000
135	B	141	CYS	0	0.040	0.011	36.258	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	142	ASP	-1	-0.865	-0.923	39.510	0.115	0.115	0.000	0.000	0.000	0.000
137	B	143	LEU	0	-0.020	-0.009	33.489	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	144	ALA	0	0.006	0.006	37.195	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	145	ARG	1	0.937	0.960	38.048	-0.094	-0.094	0.000	0.000	0.000	0.000
140	B	146	LEU	0	-0.043	-0.019	38.564	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	147	TYR	0	-0.041	-0.021	34.584	0.004	0.004	0.000	0.000	0.000	0.000
142	B	148	GLY	0	-0.013	0.000	38.496	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	149	ARG	1	0.899	0.967	33.636	-0.140	-0.140	0.000	0.000	0.000	0.000
144	B	150	ASN	0	0.044	0.003	39.246	0.003	0.003	0.000	0.000	0.000	0.000
145	B	151	GLU	-1	-0.887	-0.953	39.914	0.081	0.081	0.000	0.000	0.000	0.000
146	B	152	VAL	0	0.012	0.018	35.730	0.000	0.000	0.000	0.000	0.000	0.000
147	B	153	VAL	0	-0.016	-0.004	38.841	0.000	0.000	0.000	0.000	0.000	0.000
148	B	154	SER	0	-0.013	-0.014	41.739	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	155	LEU	0	-0.017	-0.001	37.148	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	156	MET	0	-0.010	-0.005	37.275	0.001	0.001	0.000	0.000	0.000	0.000
151	B	157	GLN	0	-0.009	-0.006	40.975	-0.003	-0.003	0.000	0.000	0.000	0.000
152	B	158	ALA	0	-0.040	-0.011	44.173	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	159	ASN	0	-0.054	-0.047	41.280	-0.004	-0.004	0.000	0.000	0.000	0.000
154	B	160	GLY	0	0.001	0.017	42.895	0.002	0.002	0.000	0.000	0.000	0.000
155	B	161	ALA	0	-0.010	-0.001	39.564	0.002	0.002	0.000	0.000	0.000	0.000
156	B	162	GLY	0	-0.021	-0.011	41.253	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:7:ASN)