FMO DATABASE

FMODB ID: 4LNGN

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	OptAll
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	-1407808.14597
FMO2-HF: Nuclear repulsion	1348971.083069
FMO2-HF: Total energy	-58837.062902
FMO2-MP2: Total energy	-59010.18916

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.
-7.874	-3.403	0.359	-1.71	-3.118	0.01

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 : 0.061 / q_NPA : 0.001

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	0.055	0.044	3.866	-0.963	0.164	-0.008	-0.420	-0.699	0.001
4	B	10	ALA	0	0.024	0.008	2.995	0.166	0.722	0.085	-0.140	-0.501	0.000
5	B	11	SER	0	-0.030	-0.027	3.519	0.460	0.971	0.004	-0.189	-0.326	0.000
6	B	12	ALA	0	0.005	0.002	5.374	0.354	0.417	-0.001	-0.003	-0.059	0.000
7	B	13	ALA	0	0.053	0.014	8.003	0.198	0.198	0.000	0.000	0.000	0.000
8	B	14	ALA	0	-0.040	-0.006	7.969	0.070	0.070	0.000	0.000	0.000	0.000
9	B	15	ARG	1	0.732	0.850	6.824	1.110	1.110	0.000	0.000	0.000	0.000
10	B	16	GLY	0	0.014	0.011	11.186	0.002	0.002	0.000	0.000	0.000	0.000
11	B	17	ASP	-1	-0.808	-0.881	10.982	-0.462	-0.462	0.000	0.000	0.000	0.000
12	B	18	LEU	0	0.035	-0.007	12.276	-0.042	-0.042	0.000	0.000	0.000	0.000
13	B	19	GLU	-1	-0.932	-0.934	14.869	-0.178	-0.178	0.000	0.000	0.000	0.000
14	B	20	GLN	0	0.041	0.007	9.466	0.104	0.104	0.000	0.000	0.000	0.000
15	B	21	LEU	0	-0.023	-0.012	9.443	0.007	0.007	0.000	0.000	0.000	0.000
16	B	22	THR	0	-0.019	-0.023	10.937	0.063	0.063	0.000	0.000	0.000	0.000
17	B	23	SER	0	0.021	0.012	12.670	0.036	0.036	0.000	0.000	0.000	0.000
18	B	24	LEU	0	-0.043	-0.021	6.551	0.028	0.028	0.000	0.000	0.000	0.000
19	B	25	LEU	0	-0.020	-0.007	10.161	0.053	0.053	0.000	0.000	0.000	0.000
20	B	26	GLN	0	-0.031	-0.012	11.969	0.027	0.027	0.000	0.000	0.000	0.000
21	B	27	ASN	0	-0.077	-0.040	11.606	0.018	0.018	0.000	0.000	0.000	0.000
22	B	28	ASN	0	-0.038	-0.017	12.410	0.019	0.019	0.000	0.000	0.000	0.000
23	B	29	VAL	0	0.016	0.022	5.861	0.023	0.023	0.000	0.000	0.000	0.000
24	B	30	ASN	0	0.025	0.001	7.427	0.021	0.021	0.000	0.000	0.000	0.000
25	B	31	VAL	0	0.031	0.009	7.103	-0.012	-0.012	0.000	0.000	0.000	0.000
26	B	32	ASN	0	-0.014	-0.008	8.977	0.160	0.160	0.000	0.000	0.000	0.000
27	B	33	ALA	0	-0.029	-0.012	4.812	0.139	0.139	0.000	0.000	0.000	0.000
28	B	34	GLN	0	-0.052	-0.030	6.121	0.179	0.179	0.000	0.000	0.000	0.000
29	B	35	ASN	0	0.044	0.019	2.924	-2.107	-0.605	0.259	-0.606	-1.154	0.006
30	B	36	GLY	0	0.007	-0.004	3.271	-4.925	-4.198	0.021	-0.350	-0.398	0.003
31	B	37	PHE	0	-0.049	-0.020	5.322	-1.404	-1.419	-0.001	-0.002	0.019	0.000
32	B	38	GLY	0	0.008	0.008	7.434	-0.638	-0.638	0.000	0.000	0.000	0.000
33	B	39	ARG	1	0.873	0.943	7.737	-1.914	-1.914	0.000	0.000	0.000	0.000
34	B	40	THR	0	0.044	0.028	6.921	1.019	1.019	0.000	0.000	0.000	0.000
35	B	41	ALA	0	0.038	0.007	6.551	0.056	0.056	0.000	0.000	0.000	0.000
36	B	42	LEU	0	0.032	0.015	7.581	-0.075	-0.075	0.000	0.000	0.000	0.000
37	B	43	GLN	0	0.012	0.005	10.416	0.145	0.145	0.000	0.000	0.000	0.000
38	B	44	VAL	0	-0.068	-0.035	6.486	0.168	0.168	0.000	0.000	0.000	0.000
39	B	45	MET	0	0.001	0.022	9.886	-0.182	-0.182	0.000	0.000	0.000	0.000
40	B	46	LYS	1	0.935	0.987	11.663	-0.100	-0.100	0.000	0.000	0.000	0.000
41	B	47	LEU	0	0.003	0.006	14.309	-0.059	-0.059	0.000	0.000	0.000	0.000
42	B	48	GLY	0	0.026	0.008	17.591	-0.023	-0.023	0.000	0.000	0.000	0.000
43	B	49	ASN	0	-0.067	-0.035	16.093	-0.064	-0.064	0.000	0.000	0.000	0.000
44	B	50	PRO	0	0.068	0.037	17.308	0.011	0.011	0.000	0.000	0.000	0.000
45	B	51	GLU	-1	-0.727	-0.846	18.894	0.041	0.041	0.000	0.000	0.000	0.000
46	B	52	ILE	0	-0.032	-0.008	12.368	-0.010	-0.010	0.000	0.000	0.000	0.000
47	B	53	ALA	0	0.048	0.009	14.644	0.018	0.018	0.000	0.000	0.000	0.000
48	B	54	ARG	1	0.910	0.949	16.276	-0.047	-0.047	0.000	0.000	0.000	0.000
49	B	55	ARG	1	0.797	0.864	15.495	0.024	0.024	0.000	0.000	0.000	0.000
50	B	56	LEU	0	0.008	-0.002	10.047	-0.005	-0.005	0.000	0.000	0.000	0.000
51	B	57	LEU	0	0.006	0.008	13.784	0.022	0.022	0.000	0.000	0.000	0.000
52	B	58	LEU	0	-0.042	-0.006	16.874	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	59	ARG	1	0.829	0.901	13.690	-0.052	-0.052	0.000	0.000	0.000	0.000
54	B	60	GLY	0	0.023	0.019	14.446	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	61	ALA	0	-0.054	-0.016	12.889	0.045	0.045	0.000	0.000	0.000	0.000
56	B	62	ASN	0	0.000	-0.010	14.037	-0.028	-0.028	0.000	0.000	0.000	0.000
57	B	63	PRO	0	0.035	0.016	15.850	0.070	0.070	0.000	0.000	0.000	0.000
58	B	64	ASP	-1	-0.877	-0.941	18.163	0.345	0.345	0.000	0.000	0.000	0.000
59	B	65	LEU	0	-0.047	-0.022	12.932	0.018	0.018	0.000	0.000	0.000	0.000
60	B	66	LYS	1	0.848	0.920	16.403	-0.333	-0.333	0.000	0.000	0.000	0.000
61	B	67	ASP	-1	-0.791	-0.881	14.829	0.804	0.804	0.000	0.000	0.000	0.000
62	B	68	ARG	1	0.906	0.940	14.514	-0.781	-0.781	0.000	0.000	0.000	0.000
63	B	69	THR	0	-0.049	-0.039	16.933	-0.074	-0.074	0.000	0.000	0.000	0.000
64	B	70	GLY	0	0.010	0.019	19.322	-0.064	-0.064	0.000	0.000	0.000	0.000
65	B	71	ASN	0	0.003	-0.010	19.693	-0.057	-0.057	0.000	0.000	0.000	0.000
66	B	72	ALA	0	0.047	0.039	18.186	0.078	0.078	0.000	0.000	0.000	0.000
67	B	73	VAL	0	0.028	0.002	14.765	-0.028	-0.028	0.000	0.000	0.000	0.000
68	B	74	ILE	0	0.048	0.019	17.820	-0.033	-0.033	0.000	0.000	0.000	0.000
69	B	75	HIS	0	-0.011	-0.008	21.362	0.004	0.004	0.000	0.000	0.000	0.000
70	B	76	ASP	-1	-0.818	-0.897	18.785	0.423	0.423	0.000	0.000	0.000	0.000
71	B	77	ALA	0	-0.037	-0.017	20.424	-0.029	-0.029	0.000	0.000	0.000	0.000
72	B	78	ALA	0	0.010	0.004	21.790	-0.027	-0.027	0.000	0.000	0.000	0.000
73	B	79	ARG	1	0.784	0.864	20.780	-0.387	-0.387	0.000	0.000	0.000	0.000
74	B	80	ALA	0	-0.025	-0.014	22.453	-0.014	-0.014	0.000	0.000	0.000	0.000
75	B	81	GLY	0	0.026	0.027	24.576	-0.015	-0.015	0.000	0.000	0.000	0.000
76	B	82	PHE	0	-0.008	-0.006	21.631	-0.016	-0.016	0.000	0.000	0.000	0.000
77	B	83	LEU	0	-0.007	-0.007	23.812	0.011	0.011	0.000	0.000	0.000	0.000
78	B	84	ASP	-1	-0.801	-0.905	23.126	0.131	0.131	0.000	0.000	0.000	0.000
79	B	85	THR	0	-0.060	-0.043	18.597	0.005	0.005	0.000	0.000	0.000	0.000
80	B	86	LEU	0	0.008	0.002	21.294	0.017	0.017	0.000	0.000	0.000	0.000
81	B	87	GLN	0	-0.031	-0.023	23.473	0.000	0.000	0.000	0.000	0.000	0.000
82	B	88	THR	0	-0.031	-0.035	20.337	0.003	0.003	0.000	0.000	0.000	0.000
83	B	89	LEU	0	-0.033	-0.022	18.280	0.006	0.006	0.000	0.000	0.000	0.000
84	B	90	LEU	0	-0.014	-0.011	21.381	0.008	0.008	0.000	0.000	0.000	0.000
85	B	91	GLU	-1	-0.925	-0.935	24.224	0.102	0.102	0.000	0.000	0.000	0.000
86	B	92	PHE	0	-0.062	-0.036	20.890	-0.014	-0.014	0.000	0.000	0.000	0.000
87	B	93	GLN	0	-0.047	-0.032	22.191	0.017	0.017	0.000	0.000	0.000	0.000
88	B	94	ALA	0	0.011	0.022	21.612	0.008	0.008	0.000	0.000	0.000	0.000
89	B	95	ASP	-1	-0.832	-0.920	23.279	0.190	0.190	0.000	0.000	0.000	0.000
90	B	96	VAL	0	-0.037	-0.024	25.660	0.017	0.017	0.000	0.000	0.000	0.000
91	B	97	ASN	0	-0.074	-0.050	27.747	-0.010	-0.010	0.000	0.000	0.000	0.000
92	B	98	ILE	0	0.029	0.034	22.234	0.005	0.005	0.000	0.000	0.000	0.000
93	B	99	GLU	-1	-0.815	-0.891	26.481	0.210	0.210	0.000	0.000	0.000	0.000
94	B	100	ASP	-1	-0.808	-0.895	24.591	0.296	0.296	0.000	0.000	0.000	0.000
95	B	101	ASN	0	-0.045	-0.033	24.480	0.009	0.009	0.000	0.000	0.000	0.000
96	B	102	GLU	-1	-0.889	-0.946	26.357	0.192	0.192	0.000	0.000	0.000	0.000
97	B	103	GLY	0	0.066	0.050	29.337	-0.019	-0.019	0.000	0.000	0.000	0.000
98	B	104	ASN	0	-0.087	-0.062	28.829	-0.032	-0.032	0.000	0.000	0.000	0.000
99	B	105	LEU	0	0.037	0.032	28.296	0.019	0.019	0.000	0.000	0.000	0.000
100	B	106	PRO	0	0.022	-0.005	25.247	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	107	LEU	0	0.026	0.015	27.414	-0.007	-0.007	0.000	0.000	0.000	0.000
102	B	108	HIS	0	0.015	-0.002	30.963	-0.004	-0.004	0.000	0.000	0.000	0.000
103	B	109	LEU	0	-0.016	0.005	25.250	-0.005	-0.005	0.000	0.000	0.000	0.000
104	B	110	ALA	0	0.000	-0.004	29.072	-0.007	-0.007	0.000	0.000	0.000	0.000
105	B	111	ALA	0	-0.011	-0.015	30.126	-0.010	-0.010	0.000	0.000	0.000	0.000
106	B	112	LYS	1	0.831	0.910	30.688	-0.186	-0.186	0.000	0.000	0.000	0.000
107	B	113	GLU	-1	-0.825	-0.907	28.557	0.172	0.172	0.000	0.000	0.000	0.000
108	B	114	GLY	0	-0.023	-0.002	31.824	-0.008	-0.008	0.000	0.000	0.000	0.000
109	B	115	HIS	0	0.017	0.020	27.764	-0.021	-0.021	0.000	0.000	0.000	0.000
110	B	116	LEU	0	-0.009	-0.014	31.749	0.003	0.003	0.000	0.000	0.000	0.000
111	B	117	ARG	1	0.917	0.934	32.036	-0.079	-0.079	0.000	0.000	0.000	0.000
112	B	118	VAL	0	0.034	0.029	27.777	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	119	VAL	0	0.020	0.006	30.544	0.002	0.002	0.000	0.000	0.000	0.000
114	B	120	GLU	-1	-0.817	-0.880	33.393	0.077	0.077	0.000	0.000	0.000	0.000
115	B	121	PHE	0	0.006	0.002	29.312	-0.005	-0.005	0.000	0.000	0.000	0.000
116	B	122	LEU	0	-0.006	-0.005	28.434	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	123	VAL	0	-0.017	-0.001	32.500	0.002	0.002	0.000	0.000	0.000	0.000
118	B	124	LYS	1	0.805	0.905	35.770	-0.082	-0.082	0.000	0.000	0.000	0.000
119	B	125	HIS	0	-0.023	-0.006	33.530	-0.005	-0.005	0.000	0.000	0.000	0.000
120	B	126	THR	0	0.001	0.002	30.165	0.007	0.007	0.000	0.000	0.000	0.000
121	B	127	ALA	0	0.016	0.015	32.048	-0.005	-0.005	0.000	0.000	0.000	0.000
122	B	128	SER	0	-0.010	-0.014	32.439	0.011	0.011	0.000	0.000	0.000	0.000
123	B	129	ASN	0	0.019	0.015	33.529	-0.018	-0.018	0.000	0.000	0.000	0.000
124	B	130	VAL	0	-0.007	-0.024	35.781	0.005	0.005	0.000	0.000	0.000	0.000
125	B	131	GLY	0	-0.028	0.000	37.468	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	132	HIS	0	-0.056	-0.036	32.968	-0.011	-0.011	0.000	0.000	0.000	0.000
127	B	133	ARG	1	0.794	0.870	36.709	-0.114	-0.114	0.000	0.000	0.000	0.000
128	B	134	ASN	0	-0.016	-0.007	33.238	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	135	HIS	0	0.024	-0.008	30.349	-0.020	-0.020	0.000	0.000	0.000	0.000
130	B	136	LYS	1	0.778	0.896	33.000	-0.184	-0.184	0.000	0.000	0.000	0.000
131	B	137	GLY	0	0.020	0.022	37.770	-0.009	-0.009	0.000	0.000	0.000	0.000
132	B	138	ASP	-1	-0.859	-0.918	36.633	0.133	0.133	0.000	0.000	0.000	0.000
133	B	139	THR	0	-0.006	-0.027	36.853	0.007	0.007	0.000	0.000	0.000	0.000
134	B	140	ALA	0	0.030	0.007	34.485	0.001	0.001	0.000	0.000	0.000	0.000
135	B	141	CYS	0	0.050	0.022	36.067	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	142	ASP	-1	-0.843	-0.876	39.599	0.104	0.104	0.000	0.000	0.000	0.000
137	B	143	LEU	0	0.000	-0.004	33.441	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	144	ALA	0	0.001	0.004	37.428	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	145	ARG	1	0.926	0.957	38.249	-0.085	-0.085	0.000	0.000	0.000	0.000
140	B	146	LEU	0	-0.038	-0.011	37.910	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	147	TYR	0	-0.013	-0.008	34.579	0.004	0.004	0.000	0.000	0.000	0.000
142	B	148	GLY	0	-0.003	0.004	38.350	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	149	ARG	1	0.880	0.958	33.538	-0.131	-0.131	0.000	0.000	0.000	0.000
144	B	150	ASN	0	0.051	0.005	39.465	0.003	0.003	0.000	0.000	0.000	0.000
145	B	151	GLU	-1	-0.914	-0.946	40.002	0.072	0.072	0.000	0.000	0.000	0.000
146	B	152	VAL	0	0.006	0.011	36.006	0.000	0.000	0.000	0.000	0.000	0.000
147	B	153	VAL	0	-0.005	0.000	38.992	0.000	0.000	0.000	0.000	0.000	0.000
148	B	154	SER	0	-0.020	-0.021	41.904	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	155	LEU	0	-0.027	-0.009	36.887	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	156	MET	0	-0.031	-0.010	36.941	0.001	0.001	0.000	0.000	0.000	0.000
151	B	157	GLN	0	-0.001	-0.005	40.865	-0.004	-0.004	0.000	0.000	0.000	0.000
152	B	158	ALA	0	-0.045	-0.017	43.913	-0.002	-0.002	0.000	0.000	0.000	0.000
153	B	159	ASN	0	-0.071	-0.053	41.038	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	160	GLY	0	0.011	0.016	42.578	0.002	0.002	0.000	0.000	0.000	0.000
155	B	161	ALA	0	-0.015	0.005	39.241	0.001	0.001	0.000	0.000	0.000	0.000
156	B	162	GLY	0	-0.006	-0.012	40.921	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)