FMO DATABASE

FMODB ID: P9MG2

Calculation Name: 3F6V-A-Xray28

Preferred Name:

Target Type:

Ligand Name: magnesium ion

ligand 3-letter code: MG

PDB ID: 3F6V

Chain ID: A

ChEMBL ID:

UniProt ID: Q0S966

Base Structure: X-ray

Registration Date: 2018-07-26

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	163
LigandCharge	MG2=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-790862.326925
FMO2-HF: Nuclear repulsion	748357.193772
FMO2-HF: Total energy	-42505.133153
FMO2-MP2: Total energy	-42630.329913

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:25:ACE)

Summations of interaction energy for fragment #1(A:25:ACE)

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.
1.451	2.262	-0.01	-0.383	-0.419	0

Interaction energy analysis for fragmet #1(A:25:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / 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].
3	A	27	LEU	0	-0.045	-0.028	3.857	1.041	1.852	-0.010	-0.383	-0.419
4	A	28	ASP	-1	-0.738	-0.853	7.144	-0.144	-0.144	0.000	0.000	0.000
5	A	29	GLN	0	-0.001	-0.017	8.834	0.086	0.086	0.000	0.000	0.000
6	A	30	LEU	0	0.035	0.006	12.384	0.034	0.034	0.000	0.000	0.000
7	A	31	GLU	-1	-0.869	-0.926	8.968	-0.045	-0.045	0.000	0.000	0.000
8	A	32	VAL	0	-0.024	-0.003	10.777	0.029	0.029	0.000	0.000	0.000
9	A	33	ALA	0	-0.019	-0.015	13.391	0.033	0.033	0.000	0.000	0.000
10	A	34	ALA	0	0.016	0.021	16.132	0.020	0.020	0.000	0.000	0.000
11	A	35	GLU	-1	-0.741	-0.838	16.867	-0.073	-0.073	0.000	0.000	0.000
12	A	36	PRO	0	0.042	0.011	18.663	-0.008	-0.008	0.000	0.000	0.000
13	A	37	THR	0	0.029	0.001	22.095	0.005	0.005	0.000	0.000	0.000
14	A	38	ARG	1	0.828	0.897	14.980	0.179	0.179	0.000	0.000	0.000
15	A	39	ARG	1	0.941	0.980	20.731	0.055	0.055	0.000	0.000	0.000
16	A	40	ARG	1	0.894	0.941	22.380	0.065	0.065	0.000	0.000	0.000
17	A	41	LEU	0	-0.014	-0.014	22.173	0.001	0.001	0.000	0.000	0.000
18	A	42	VAL	0	0.021	0.009	20.318	0.000	0.000	0.000	0.000	0.000
19	A	43	GLN	0	0.061	0.019	23.641	0.005	0.005	0.000	0.000	0.000
20	A	44	LEU	0	-0.001	0.030	27.037	0.003	0.003	0.000	0.000	0.000
21	A	45	LEU	0	-0.014	-0.001	23.853	0.003	0.003	0.000	0.000	0.000
22	A	46	THR	0	-0.031	-0.027	27.182	0.000	0.000	0.000	0.000	0.000
23	A	47	SER	0	-0.017	0.033	29.092	0.004	0.004	0.000	0.000	0.000
24	A	48	GLY	0	0.056	0.031	30.446	0.004	0.004	0.000	0.000	0.000
25	A	49	GLU	-1	-0.824	-0.857	28.175	-0.117	-0.117	0.000	0.000	0.000
26	A	50	GLN	0	-0.045	-0.010	28.871	0.013	0.013	0.000	0.000	0.000
27	A	51	THR	0	0.001	0.012	28.839	-0.010	-0.010	0.000	0.000	0.000
28	A	52	VAL	0	0.038	0.008	25.906	0.002	0.002	0.000	0.000	0.000
29	A	53	ASN	0	-0.002	0.004	28.487	-0.001	-0.001	0.000	0.000	0.000
30	A	54	ASN	0	0.030	-0.003	31.760	0.007	0.007	0.000	0.000	0.000
31	A	55	LEU	0	0.021	0.025	26.097	0.003	0.003	0.000	0.000	0.000
32	A	56	ALA	0	-0.013	-0.028	28.744	0.003	0.003	0.000	0.000	0.000
33	A	57	ALA	0	-0.027	0.022	29.779	0.004	0.004	0.000	0.000	0.000
34	A	58	HIS	0	0.011	0.015	30.618	0.007	0.007	0.000	0.000	0.000
35	A	59	PHE	0	-0.036	-0.027	26.626	0.001	0.001	0.000	0.000	0.000
36	A	60	PRO	0	0.078	0.036	30.487	0.000	0.000	0.000	0.000	0.000
37	A	61	ALA	0	-0.028	0.010	26.869	0.001	0.001	0.000	0.000	0.000
38	A	62	SER	0	0.067	0.051	27.685	-0.004	-0.004	0.000	0.000	0.000
39	A	63	ARG	1	0.994	0.969	27.687	0.063	0.063	0.000	0.000	0.000
40	A	64	SER	0	-0.021	0.009	25.787	-0.014	-0.014	0.000	0.000	0.000
41	A	65	ALA	0	0.070	0.032	23.647	-0.013	-0.013	0.000	0.000	0.000
42	A	66	ILE	0	0.063	0.030	22.668	-0.014	-0.014	0.000	0.000	0.000
43	A	67	SER	0	-0.020	-0.006	22.919	-0.019	-0.019	0.000	0.000	0.000
44	A	68	GLN	0	0.008	0.011	18.213	-0.006	-0.006	0.000	0.000	0.000
45	A	69	HIS	0	0.061	0.027	18.351	-0.047	-0.047	0.000	0.000	0.000
46	A	70	LEU	0	0.000	-0.003	18.369	-0.024	-0.024	0.000	0.000	0.000
47	A	71	ARG	1	0.925	0.976	15.747	0.280	0.280	0.000	0.000	0.000
48	A	72	VAL	0	0.049	0.026	12.940	-0.045	-0.045	0.000	0.000	0.000
49	A	73	LEU	0	0.034	0.015	14.046	-0.057	-0.057	0.000	0.000	0.000
50	A	74	THR	0	-0.077	-0.049	16.028	0.001	0.001	0.000	0.000	0.000
51	A	75	GLU	-1	-0.889	-0.916	10.680	-0.685	-0.685	0.000	0.000	0.000
52	A	76	ALA	0	-0.013	0.008	11.358	-0.099	-0.099	0.000	0.000	0.000
53	A	77	GLY	0	0.056	0.031	12.413	0.022	0.022	0.000	0.000	0.000
54	A	78	LEU	0	-0.001	0.000	15.072	0.054	0.054	0.000	0.000	0.000
55	A	79	VAL	0	-0.039	-0.010	17.589	0.044	0.044	0.000	0.000	0.000
56	A	80	THR	0	-0.015	-0.009	19.077	-0.023	-0.023	0.000	0.000	0.000
57	A	81	PRO	0	-0.027	-0.010	20.571	0.022	0.022	0.000	0.000	0.000
58	A	82	ARG	1	0.777	0.853	23.700	0.101	0.101	0.000	0.000	0.000
59	A	83	LYS	1	0.938	0.948	26.096	0.141	0.141	0.000	0.000	0.000
60	A	84	ASP	-1	-0.783	-0.870	29.576	-0.081	-0.081	0.000	0.000	0.000
61	A	85	GLY	0	0.044	0.023	33.360	0.003	0.003	0.000	0.000	0.000
62	A	86	ARG	1	0.942	0.964	33.851	0.058	0.058	0.000	0.000	0.000
63	A	87	PHE	0	-0.005	0.013	32.617	0.001	0.001	0.000	0.000	0.000
64	A	88	ARG	1	0.871	0.938	22.114	0.175	0.175	0.000	0.000	0.000
65	A	89	TYR	0	0.024	-0.002	28.409	0.005	0.005	0.000	0.000	0.000
66	A	90	TYR	0	-0.008	-0.020	21.269	-0.003	-0.003	0.000	0.000	0.000
67	A	91	ARG	1	0.917	0.944	24.426	0.169	0.169	0.000	0.000	0.000
68	A	92	LEU	0	0.089	0.045	22.387	-0.019	-0.019	0.000	0.000	0.000
69	A	93	ASP	-1	-0.156	-0.295	19.445	-0.224	-0.224	0.000	0.000	0.000
70	A	94	PRO	0	0.468	0.534	20.352	-0.008	-0.008	0.000	0.000	0.000
71	A	95	GLN	0	0.043	0.055	18.038	0.025	0.025	0.000	0.000	0.000
72	A	96	GLY	0	0.106	0.054	15.925	-0.011	-0.011	0.000	0.000	0.000
73	A	97	LEU	0	-0.050	-0.032	16.712	0.004	0.004	0.000	0.000	0.000
74	A	98	ALA	0	0.008	0.011	19.207	0.014	0.014	0.000	0.000	0.000
75	A	99	GLN	0	0.095	0.091	13.639	0.023	0.023	0.000	0.000	0.000
76	A	100	LEU	0	-0.027	0.007	15.318	0.016	0.016	0.000	0.000	0.000
77	A	101	ARG	1	0.834	0.905	16.327	0.079	0.079	0.000	0.000	0.000
78	A	102	ALA	0	0.043	0.035	16.307	0.019	0.019	0.000	0.000	0.000
79	A	103	LEU	0	0.011	0.015	11.318	0.024	0.024	0.000	0.000	0.000
80	A	104	PHE	0	-0.014	-0.003	15.204	0.030	0.030	0.000	0.000	0.000
81	A	105	ASP	-1	-0.737	-0.846	18.220	-0.035	-0.035	0.000	0.000	0.000
82	A	106	SER	0	-0.018	0.015	16.016	0.018	0.018	0.000	0.000	0.000
83	A	107	PHE	0	-0.020	0.002	16.419	0.018	0.018	0.000	0.000	0.000
84	A	108	TRP	0	-0.060	-0.042	17.970	0.016	0.016	0.000	0.000	0.000
85	A	109	ILE	0	0.017	0.010	20.734	-0.006	-0.006	0.000	0.000	0.000
86	A	110	ASP	-1	-0.753	-0.868	23.371	0.013	0.013	0.000	0.000	0.000
87	A	111	GLU	-1	-0.830	-0.911	26.450	0.036	0.036	0.000	0.000	0.000
88	A	112	LEU	0	-0.029	-0.006	21.821	0.001	0.001	0.000	0.000	0.000
89	A	113	ASP	-1	-0.757	-0.840	26.432	-0.002	-0.002	0.000	0.000	0.000
90	A	114	ARG	1	0.849	0.931	29.078	-0.029	-0.029	0.000	0.000	0.000
91	A	115	LEU	0	0.018	0.012	27.492	-0.001	-0.001	0.000	0.000	0.000
92	A	116	VAL	0	-0.034	-0.008	28.455	-0.001	-0.001	0.000	0.000	0.000
93	A	117	ALA	0	-0.061	-0.022	31.202	-0.002	-0.002	0.000	0.000	0.000
94	A	118	ASP	-1	-0.853	-0.918	33.885	0.023	0.023	0.000	0.000	0.000
95	A	119	ALA	0	-0.109	-0.038	33.090	0.001	0.001	0.000	0.000	0.000
96	A	120	THR	0	-0.025	-0.017	35.192	-0.002	-0.002	0.000	0.000	0.000
97	A	121	GLU	-1	-0.891	-0.955	37.078	0.004	0.004	0.000	0.000	0.000
98	A	122	NME	0	-0.086	-0.026	39.469	-0.001	-0.001	0.000	0.000	0.000
99	A	201	MG2	2	0.640	0.735	26.789	0.270	0.270	0.000	0.000	0.000
100	A	130	HOH	0	-0.047	-0.033	35.559	-0.002	-0.002	0.000	0.000	0.000
101	A	131	HOH	0	-0.087	-0.075	28.662	0.000	0.000	0.000	0.000	0.000
102	A	132	HOH	0	0.009	0.002	27.321	-0.004	-0.004	0.000	0.000	0.000
103	A	133	HOH	0	-0.060	-0.047	18.804	-0.008	-0.008	0.000	0.000	0.000
104	A	134	HOH	0	-0.030	-0.019	22.015	-0.001	-0.001	0.000	0.000	0.000
105	A	135	HOH	0	-0.034	-0.019	13.957	0.005	0.005	0.000	0.000	0.000
106	A	136	HOH	0	-0.011	-0.014	25.001	0.001	0.001	0.000	0.000	0.000
107	A	138	HOH	0	-0.010	-0.009	31.859	-0.001	-0.001	0.000	0.000	0.000
108	A	139	HOH	0	0.004	0.010	15.822	-0.017	-0.017	0.000	0.000	0.000
109	A	140	HOH	0	0.021	0.012	22.233	0.005	0.005	0.000	0.000	0.000
110	A	141	HOH	0	-0.055	-0.034	19.718	0.001	0.001	0.000	0.000	0.000
111	A	142	HOH	0	0.002	-0.004	22.923	-0.001	-0.001	0.000	0.000	0.000
112	A	143	HOH	0	-0.040	-0.028	35.190	0.001	0.001	0.000	0.000	0.000
113	A	144	HOH	0	-0.044	-0.018	26.994	-0.001	-0.001	0.000	0.000	0.000
114	A	145	HOH	0	0.057	0.039	33.528	-0.001	-0.001	0.000	0.000	0.000
115	A	147	HOH	0	0.034	0.030	19.506	0.014	0.014	0.000	0.000	0.000
116	A	148	HOH	0	0.019	0.013	25.824	-0.001	-0.001	0.000	0.000	0.000
117	A	153	HOH	0	0.004	0.004	24.285	0.003	0.003	0.000	0.000	0.000
118	A	155	HOH	0	-0.024	-0.022	26.567	-0.004	-0.004	0.000	0.000	0.000
119	A	156	HOH	0	-0.028	-0.022	18.107	0.004	0.004	0.000	0.000	0.000
120	A	157	HOH	0	-0.056	-0.035	23.796	-0.002	-0.002	0.000	0.000	0.000
121	A	158	HOH	0	-0.038	-0.027	20.686	0.001	0.001	0.000	0.000	0.000
122	A	159	HOH	0	-0.036	-0.028	29.119	0.002	0.002	0.000	0.000	0.000
123	A	160	HOH	0	-0.090	-0.090	30.851	0.001	0.001	0.000	0.000	0.000
124	A	161	HOH	0	-0.014	0.001	17.369	-0.003	-0.003	0.000	0.000	0.000
125	A	162	HOH	0	0.024	0.017	28.147	-0.003	-0.003	0.000	0.000	0.000
126	A	163	HOH	0	-0.033	-0.050	33.207	0.001	0.001	0.000	0.000	0.000
127	A	167	HOH	0	-0.021	-0.022	9.584	0.002	0.002	0.000	0.000	0.000
128	A	169	HOH	0	-0.061	-0.056	29.329	-0.001	-0.001	0.000	0.000	0.000
129	A	170	HOH	0	-0.019	0.004	22.015	-0.001	-0.001	0.000	0.000	0.000
130	A	171	HOH	0	-0.037	-0.025	19.180	0.003	0.003	0.000	0.000	0.000
131	A	172	HOH	0	-0.063	-0.040	34.625	-0.001	-0.001	0.000	0.000	0.000
132	A	174	HOH	0	0.002	-0.001	23.363	-0.003	-0.003	0.000	0.000	0.000
133	A	175	HOH	0	-0.026	-0.018	15.820	0.022	0.022	0.000	0.000	0.000
134	A	176	HOH	0	-0.015	-0.020	32.436	0.001	0.001	0.000	0.000	0.000
135	A	179	HOH	0	-0.040	-0.029	34.291	-0.001	-0.001	0.000	0.000	0.000
136	A	180	HOH	0	-0.005	-0.002	7.577	-0.073	-0.073	0.000	0.000	0.000
137	A	181	HOH	0	-0.027	-0.020	29.256	0.001	0.001	0.000	0.000	0.000
138	A	183	HOH	0	-0.027	-0.039	14.561	0.031	0.031	0.000	0.000	0.000
139	A	184	HOH	0	-0.040	-0.025	26.455	0.003	0.003	0.000	0.000	0.000
140	A	185	HOH	0	-0.017	-0.015	35.276	-0.002	-0.002	0.000	0.000	0.000
141	A	186	HOH	0	-0.061	-0.056	22.275	-0.003	-0.003	0.000	0.000	0.000
142	A	187	HOH	0	-0.025	-0.017	31.398	0.002	0.002	0.000	0.000	0.000
143	A	188	HOH	0	-0.021	-0.020	13.644	-0.006	-0.006	0.000	0.000	0.000
144	A	189	HOH	0	-0.008	-0.007	21.070	-0.006	-0.006	0.000	0.000	0.000
145	A	191	HOH	0	0.053	0.031	27.314	-0.002	-0.002	0.000	0.000	0.000
146	A	193	HOH	0	0.006	0.008	23.569	-0.004	-0.004	0.000	0.000	0.000
147	A	194	HOH	0	0.019	0.014	32.024	-0.001	-0.001	0.000	0.000	0.000
148	A	197	HOH	0	-0.026	-0.018	15.184	0.003	0.003	0.000	0.000	0.000
149	A	198	HOH	0	-0.018	-0.025	21.471	0.004	0.004	0.000	0.000	0.000
150	A	200	HOH	0	-0.021	-0.018	25.562	0.000	0.000	0.000	0.000	0.000
151	A	203	HOH	0	-0.004	-0.008	25.142	0.002	0.002	0.000	0.000	0.000
152	A	206	HOH	0	-0.049	-0.030	27.333	-0.002	-0.002	0.000	0.000	0.000
153	A	207	HOH	0	0.002	-0.008	13.755	-0.012	-0.012	0.000	0.000	0.000
154	A	208	HOH	0	-0.072	-0.091	12.465	0.020	0.020	0.000	0.000	0.000
155	A	210	HOH	0	-0.003	-0.007	25.958	0.002	0.002	0.000	0.000	0.000
156	A	214	HOH	0	0.004	0.001	33.359	0.000	0.000	0.000	0.000	0.000
157	A	225	HOH	0	-0.037	-0.025	20.115	0.004	0.004	0.000	0.000	0.000
158	A	234	HOH	0	0.032	0.031	31.053	-0.001	-0.001	0.000	0.000	0.000
159	A	238	HOH	0	-0.030	-0.018	23.476	-0.005	-0.005	0.000	0.000	0.000
160	A	241	HOH	0	0.011	-0.001	33.034	0.000	0.000	0.000	0.000	0.000
161	A	243	HOH	0	0.017	0.005	30.618	-0.003	-0.003	0.000	0.000	0.000
162	A	246	HOH	0	-0.016	-0.013	7.317	-0.020	-0.020	0.000	0.000	0.000
163	A	252	HOH	0	-0.044	-0.024	38.633	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:ACE)