FMO DATABASE

FMODB ID: K2RQ3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1404853.590788
FMO2-HF: Nuclear repulsion	1346016.810981
FMO2-HF: Total energy	-58836.779807
FMO2-MP2: Total energy	-59009.928632

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.
-7.014	-2.714	0.644	-1.72	-3.223	0.007

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 : 0.047 / q_NPA : -0.004

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	0.030	0.025	3.591	-1.324	-0.012	-0.006	-0.478	-0.827	0.001
4	B	10	ALA	0	0.017	-0.006	2.513	-0.370	0.416	0.507	-0.418	-0.875	0.001
5	B	11	SER	0	0.000	-0.008	3.408	0.681	1.456	0.009	-0.319	-0.465	0.001
6	B	12	ALA	0	0.022	0.017	5.224	0.359	0.420	-0.001	-0.005	-0.055	0.000
7	B	13	ALA	0	0.031	0.012	7.384	0.175	0.175	0.000	0.000	0.000	0.000
8	B	14	ALA	0	-0.038	-0.019	7.663	0.022	0.022	0.000	0.000	0.000	0.000
9	B	15	ARG	1	0.776	0.873	6.570	1.099	1.099	0.000	0.000	0.000	0.000
10	B	16	GLY	0	0.009	0.000	11.270	-0.031	-0.031	0.000	0.000	0.000	0.000
11	B	17	ASP	-1	-0.818	-0.897	10.829	-0.518	-0.518	0.000	0.000	0.000	0.000
12	B	18	LEU	0	0.027	-0.004	12.211	-0.028	-0.028	0.000	0.000	0.000	0.000
13	B	19	GLU	-1	-0.913	-0.932	14.286	-0.190	-0.190	0.000	0.000	0.000	0.000
14	B	20	GLN	0	0.054	0.022	8.360	0.193	0.193	0.000	0.000	0.000	0.000
15	B	21	LEU	0	-0.027	-0.020	8.998	0.046	0.046	0.000	0.000	0.000	0.000
16	B	22	THR	0	-0.027	-0.034	10.642	0.109	0.109	0.000	0.000	0.000	0.000
17	B	23	SER	0	0.008	0.012	12.730	0.043	0.043	0.000	0.000	0.000	0.000
18	B	24	LEU	0	-0.036	-0.015	6.633	0.066	0.066	0.000	0.000	0.000	0.000
19	B	25	LEU	0	-0.022	-0.011	10.210	0.095	0.095	0.000	0.000	0.000	0.000
20	B	26	GLN	0	-0.049	-0.018	11.937	0.017	0.017	0.000	0.000	0.000	0.000
21	B	27	ASN	0	-0.076	-0.037	11.872	-0.018	-0.018	0.000	0.000	0.000	0.000
22	B	28	ASN	0	-0.053	-0.028	12.827	0.027	0.027	0.000	0.000	0.000	0.000
23	B	29	VAL	0	0.021	0.029	6.094	0.083	0.083	0.000	0.000	0.000	0.000
24	B	30	ASN	0	0.013	-0.007	7.297	-0.105	-0.105	0.000	0.000	0.000	0.000
25	B	31	VAL	0	0.025	0.000	6.878	0.140	0.140	0.000	0.000	0.000	0.000
26	B	32	ASN	0	-0.018	-0.009	8.617	0.108	0.108	0.000	0.000	0.000	0.000
27	B	33	ALA	0	-0.029	0.000	4.923	0.083	0.083	0.000	0.000	0.000	0.000
28	B	34	GLN	0	-0.040	-0.022	6.272	0.059	0.059	0.000	0.000	0.000	0.000
29	B	35	ASN	0	0.037	0.010	3.035	-2.287	-1.163	0.135	-0.385	-0.874	0.003
30	B	36	GLY	0	0.036	0.019	3.819	-3.079	-2.837	0.000	-0.115	-0.127	0.001
31	B	37	PHE	0	-0.051	-0.024	5.869	-1.136	-1.136	0.000	0.000	0.000	0.000
32	B	38	GLY	0	0.003	-0.004	7.676	-0.546	-0.546	0.000	0.000	0.000	0.000
33	B	39	ARG	1	0.882	0.943	7.742	-1.972	-1.972	0.000	0.000	0.000	0.000
34	B	40	THR	0	0.065	0.039	7.096	0.911	0.911	0.000	0.000	0.000	0.000
35	B	41	ALA	0	0.032	-0.002	6.309	0.084	0.084	0.000	0.000	0.000	0.000
36	B	42	LEU	0	0.042	0.018	7.788	-0.110	-0.110	0.000	0.000	0.000	0.000
37	B	43	GLN	0	0.042	0.017	10.735	0.130	0.130	0.000	0.000	0.000	0.000
38	B	44	VAL	0	-0.075	-0.024	6.322	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	45	MET	0	-0.010	0.021	9.766	-0.175	-0.175	0.000	0.000	0.000	0.000
40	B	46	LYS	1	0.958	1.002	11.400	-0.183	-0.183	0.000	0.000	0.000	0.000
41	B	47	LEU	0	-0.007	0.000	14.001	-0.055	-0.055	0.000	0.000	0.000	0.000
42	B	48	GLY	0	0.041	0.012	17.375	-0.029	-0.029	0.000	0.000	0.000	0.000
43	B	49	ASN	0	-0.056	-0.029	15.724	-0.076	-0.076	0.000	0.000	0.000	0.000
44	B	50	PRO	0	0.067	0.031	17.035	0.023	0.023	0.000	0.000	0.000	0.000
45	B	51	GLU	-1	-0.704	-0.835	18.519	0.114	0.114	0.000	0.000	0.000	0.000
46	B	52	ILE	0	-0.044	-0.011	12.103	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	53	ALA	0	0.040	0.002	14.253	0.037	0.037	0.000	0.000	0.000	0.000
48	B	54	ARG	1	0.897	0.947	15.977	-0.103	-0.103	0.000	0.000	0.000	0.000
49	B	55	ARG	1	0.804	0.875	14.971	-0.049	-0.049	0.000	0.000	0.000	0.000
50	B	56	LEU	0	0.003	-0.001	9.510	0.016	0.016	0.000	0.000	0.000	0.000
51	B	57	LEU	0	0.007	0.011	13.335	0.037	0.037	0.000	0.000	0.000	0.000
52	B	58	LEU	0	-0.031	-0.001	16.381	-0.006	-0.006	0.000	0.000	0.000	0.000
53	B	59	ARG	1	0.840	0.916	13.697	-0.202	-0.202	0.000	0.000	0.000	0.000
54	B	60	GLY	0	0.044	0.025	14.248	0.026	0.026	0.000	0.000	0.000	0.000
55	B	61	ALA	0	-0.054	-0.013	12.512	0.043	0.043	0.000	0.000	0.000	0.000
56	B	62	ASN	0	-0.009	-0.011	13.754	-0.043	-0.043	0.000	0.000	0.000	0.000
57	B	63	PRO	0	0.028	0.007	15.524	0.069	0.069	0.000	0.000	0.000	0.000
58	B	64	ASP	-1	-0.879	-0.937	18.005	0.389	0.389	0.000	0.000	0.000	0.000
59	B	65	LEU	0	-0.053	-0.011	13.151	0.012	0.012	0.000	0.000	0.000	0.000
60	B	66	LYS	1	0.895	0.942	17.200	-0.390	-0.390	0.000	0.000	0.000	0.000
61	B	67	ASP	-1	-0.804	-0.899	15.206	0.794	0.794	0.000	0.000	0.000	0.000
62	B	68	ARG	1	0.916	0.953	15.171	-0.752	-0.752	0.000	0.000	0.000	0.000
63	B	69	THR	0	-0.051	-0.037	17.627	-0.076	-0.076	0.000	0.000	0.000	0.000
64	B	70	GLY	0	-0.013	0.003	19.795	-0.061	-0.061	0.000	0.000	0.000	0.000
65	B	71	ASN	0	-0.020	-0.014	19.903	-0.053	-0.053	0.000	0.000	0.000	0.000
66	B	72	ALA	0	0.069	0.043	18.635	0.074	0.074	0.000	0.000	0.000	0.000
67	B	73	VAL	0	0.064	0.015	14.968	-0.023	-0.023	0.000	0.000	0.000	0.000
68	B	74	ILE	0	0.037	0.017	18.057	-0.035	-0.035	0.000	0.000	0.000	0.000
69	B	75	HIS	0	-0.019	-0.011	21.454	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	76	ASP	-1	-0.861	-0.918	17.993	0.497	0.497	0.000	0.000	0.000	0.000
71	B	77	ALA	0	-0.059	-0.036	20.506	-0.032	-0.032	0.000	0.000	0.000	0.000
72	B	78	ALA	0	0.008	0.004	21.837	-0.029	-0.029	0.000	0.000	0.000	0.000
73	B	79	ARG	1	0.816	0.892	21.037	-0.398	-0.398	0.000	0.000	0.000	0.000
74	B	80	ALA	0	-0.032	-0.027	22.388	-0.019	-0.019	0.000	0.000	0.000	0.000
75	B	81	GLY	0	0.023	0.028	24.508	-0.015	-0.015	0.000	0.000	0.000	0.000
76	B	82	PHE	0	-0.023	-0.021	21.556	-0.016	-0.016	0.000	0.000	0.000	0.000
77	B	83	LEU	0	-0.002	-0.012	23.618	0.016	0.016	0.000	0.000	0.000	0.000
78	B	84	ASP	-1	-0.842	-0.920	23.193	0.144	0.144	0.000	0.000	0.000	0.000
79	B	85	THR	0	-0.055	-0.045	18.189	0.005	0.005	0.000	0.000	0.000	0.000
80	B	86	LEU	0	0.027	0.022	21.297	0.020	0.020	0.000	0.000	0.000	0.000
81	B	87	GLN	0	-0.005	-0.015	23.518	0.003	0.003	0.000	0.000	0.000	0.000
82	B	88	THR	0	-0.028	-0.007	19.949	0.005	0.005	0.000	0.000	0.000	0.000
83	B	89	LEU	0	-0.020	-0.016	18.352	0.009	0.009	0.000	0.000	0.000	0.000
84	B	90	LEU	0	-0.016	-0.018	21.403	0.005	0.005	0.000	0.000	0.000	0.000
85	B	91	GLU	-1	-0.949	-0.958	24.046	0.154	0.154	0.000	0.000	0.000	0.000
86	B	92	PHE	0	-0.070	-0.047	20.535	-0.012	-0.012	0.000	0.000	0.000	0.000
87	B	93	GLN	0	-0.062	-0.036	21.841	0.025	0.025	0.000	0.000	0.000	0.000
88	B	94	ALA	0	0.015	0.031	21.505	0.009	0.009	0.000	0.000	0.000	0.000
89	B	95	ASP	-1	-0.840	-0.925	23.057	0.229	0.229	0.000	0.000	0.000	0.000
90	B	96	VAL	0	-0.041	-0.032	25.544	0.014	0.014	0.000	0.000	0.000	0.000
91	B	97	ASN	0	-0.086	-0.062	27.752	-0.012	-0.012	0.000	0.000	0.000	0.000
92	B	98	ILE	0	0.059	0.050	22.438	0.003	0.003	0.000	0.000	0.000	0.000
93	B	99	GLU	-1	-0.851	-0.919	26.713	0.225	0.225	0.000	0.000	0.000	0.000
94	B	100	ASP	-1	-0.817	-0.919	24.983	0.318	0.318	0.000	0.000	0.000	0.000
95	B	101	ASN	0	-0.037	-0.030	25.085	-0.012	-0.012	0.000	0.000	0.000	0.000
96	B	102	GLU	-1	-0.936	-0.973	26.945	0.202	0.202	0.000	0.000	0.000	0.000
97	B	103	GLY	0	0.046	0.030	29.518	-0.020	-0.020	0.000	0.000	0.000	0.000
98	B	104	ASN	0	-0.057	-0.029	28.884	-0.031	-0.031	0.000	0.000	0.000	0.000
99	B	105	LEU	0	0.043	0.037	28.448	0.020	0.020	0.000	0.000	0.000	0.000
100	B	106	PRO	0	0.029	-0.009	25.613	-0.003	-0.003	0.000	0.000	0.000	0.000
101	B	107	LEU	0	0.015	0.008	27.647	-0.008	-0.008	0.000	0.000	0.000	0.000
102	B	108	HIS	0	0.005	-0.006	31.051	-0.003	-0.003	0.000	0.000	0.000	0.000
103	B	109	LEU	0	-0.039	-0.008	25.349	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	110	ALA	0	0.022	0.011	29.003	-0.007	-0.007	0.000	0.000	0.000	0.000
105	B	111	ALA	0	-0.001	-0.004	30.072	-0.012	-0.012	0.000	0.000	0.000	0.000
106	B	112	LYS	1	0.871	0.940	30.057	-0.206	-0.206	0.000	0.000	0.000	0.000
107	B	113	GLU	-1	-0.884	-0.943	28.240	0.180	0.180	0.000	0.000	0.000	0.000
108	B	114	GLY	0	-0.055	-0.018	31.515	-0.007	-0.007	0.000	0.000	0.000	0.000
109	B	115	HIS	0	0.024	0.018	27.781	-0.020	-0.020	0.000	0.000	0.000	0.000
110	B	116	LEU	0	-0.004	-0.012	31.844	0.004	0.004	0.000	0.000	0.000	0.000
111	B	117	ARG	1	0.923	0.939	31.717	-0.094	-0.094	0.000	0.000	0.000	0.000
112	B	118	VAL	0	0.036	0.029	27.821	0.001	0.001	0.000	0.000	0.000	0.000
113	B	119	VAL	0	0.040	0.020	30.658	0.003	0.003	0.000	0.000	0.000	0.000
114	B	120	GLU	-1	-0.843	-0.887	33.458	0.095	0.095	0.000	0.000	0.000	0.000
115	B	121	PHE	0	0.009	0.001	29.330	-0.004	-0.004	0.000	0.000	0.000	0.000
116	B	122	LEU	0	-0.015	-0.008	28.638	0.001	0.001	0.000	0.000	0.000	0.000
117	B	123	VAL	0	-0.023	-0.026	32.682	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	124	LYS	1	0.798	0.906	36.085	-0.099	-0.099	0.000	0.000	0.000	0.000
119	B	125	HIS	0	-0.034	-0.015	33.607	-0.005	-0.005	0.000	0.000	0.000	0.000
120	B	126	THR	0	0.004	0.009	30.593	0.012	0.012	0.000	0.000	0.000	0.000
121	B	127	ALA	0	0.023	0.018	32.099	-0.007	-0.007	0.000	0.000	0.000	0.000
122	B	128	SER	0	0.028	0.015	31.734	0.009	0.009	0.000	0.000	0.000	0.000
123	B	129	ASN	0	0.006	0.014	33.541	-0.019	-0.019	0.000	0.000	0.000	0.000
124	B	130	VAL	0	0.011	-0.019	36.094	0.004	0.004	0.000	0.000	0.000	0.000
125	B	131	GLY	0	-0.020	0.001	37.686	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	132	HIS	0	-0.056	-0.027	33.164	-0.012	-0.012	0.000	0.000	0.000	0.000
127	B	133	ARG	1	0.825	0.903	36.827	-0.124	-0.124	0.000	0.000	0.000	0.000
128	B	134	ASN	0	0.010	0.023	33.375	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	135	HIS	0	0.034	0.007	30.676	-0.021	-0.021	0.000	0.000	0.000	0.000
130	B	136	LYS	1	0.807	0.912	33.871	-0.189	-0.189	0.000	0.000	0.000	0.000
131	B	137	GLY	0	0.002	0.008	37.914	-0.010	-0.010	0.000	0.000	0.000	0.000
132	B	138	ASP	-1	-0.870	-0.932	37.118	0.138	0.138	0.000	0.000	0.000	0.000
133	B	139	THR	0	-0.018	-0.031	37.149	0.008	0.008	0.000	0.000	0.000	0.000
134	B	140	ALA	0	0.037	0.008	34.694	0.000	0.000	0.000	0.000	0.000	0.000
135	B	141	CYS	0	0.045	0.015	36.238	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	142	ASP	-1	-0.835	-0.883	39.490	0.114	0.114	0.000	0.000	0.000	0.000
137	B	143	LEU	0	-0.008	0.004	33.603	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	144	ALA	0	0.013	0.005	37.187	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	145	ARG	1	0.932	0.954	38.034	-0.093	-0.093	0.000	0.000	0.000	0.000
140	B	146	LEU	0	-0.044	-0.010	38.238	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	147	TYR	0	-0.019	-0.016	34.790	0.002	0.002	0.000	0.000	0.000	0.000
142	B	148	GLY	0	-0.014	0.000	38.490	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	149	ARG	1	0.884	0.960	32.956	-0.141	-0.141	0.000	0.000	0.000	0.000
144	B	150	ASN	0	0.050	0.004	39.235	0.004	0.004	0.000	0.000	0.000	0.000
145	B	151	GLU	-1	-0.899	-0.941	39.784	0.082	0.082	0.000	0.000	0.000	0.000
146	B	152	VAL	0	0.015	0.015	35.707	0.000	0.000	0.000	0.000	0.000	0.000
147	B	153	VAL	0	-0.021	-0.007	38.824	0.001	0.001	0.000	0.000	0.000	0.000
148	B	154	SER	0	-0.024	-0.028	41.721	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	155	LEU	0	-0.025	-0.006	36.931	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	156	MET	0	-0.007	0.002	37.545	0.001	0.001	0.000	0.000	0.000	0.000
151	B	157	GLN	0	-0.010	-0.005	40.951	-0.003	-0.003	0.000	0.000	0.000	0.000
152	B	158	ALA	0	-0.045	-0.013	44.121	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	159	ASN	0	-0.069	-0.060	41.258	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	160	GLY	0	0.000	0.017	42.863	0.002	0.002	0.000	0.000	0.000	0.000
155	B	161	ALA	0	-0.008	-0.003	39.532	0.002	0.002	0.000	0.000	0.000	0.000
156	B	162	GLY	0	-0.017	-0.007	41.227	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)