FMO DATABASE

FMODB ID: P4NRN

Calculation Name: 4AXO-A-Xray13

Preferred Name:

Target Type:

Ligand Name: magnesium ion

ligand 3-letter code: MG

PDB ID: 4AXO

Chain ID: A

ChEMBL ID:

UniProt ID: Q187N7

Base Structure: X-ray

Registration Date: 2017-12-04

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	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	128
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1073497.282794
FMO2-HF: Nuclear repulsion	1023290.737184
FMO2-HF: Total energy	-50206.54561
FMO2-MP2: Total energy	-50352.74736

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:27:ACE)

Summations of interaction energy for fragment #1(A:27: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.
1.499	2.271	-0.012	-0.34	-0.42	0

Interaction energy analysis for fragmet #1(A:27:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.028

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

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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	29	THR	0	-0.045	-0.063	3.820	1.225	1.997	-0.012	-0.340	-0.420
4	A	30	VAL	0	-0.035	0.033	6.843	0.410	0.410	0.000	0.000	0.000
5	A	31	ASP	-1	-0.857	-0.918	7.083	-0.413	-0.413	0.000	0.000	0.000
6	A	32	PHE	0	-0.010	-0.005	9.108	0.113	0.113	0.000	0.000	0.000
7	A	33	VAL	0	-0.019	-0.020	7.920	-0.185	-0.185	0.000	0.000	0.000
8	A	34	ARG	1	0.823	0.885	8.286	1.425	1.425	0.000	0.000	0.000
9	A	35	ASN	0	-0.056	-0.027	8.571	-0.272	-0.272	0.000	0.000	0.000
10	A	36	LYS	1	0.895	0.944	9.662	0.889	0.889	0.000	0.000	0.000
11	A	37	ASP	-1	-0.821	-0.891	10.876	-0.410	-0.410	0.000	0.000	0.000
12	A	38	ILE	0	-0.008	-0.012	13.114	-0.009	-0.009	0.000	0.000	0.000
13	A	39	SER	0	-0.095	-0.069	14.643	0.017	0.017	0.000	0.000	0.000
14	A	40	GLY	0	0.015	0.013	15.853	0.035	0.035	0.000	0.000	0.000
15	A	41	ILE	0	-0.021	0.002	16.784	-0.005	-0.005	0.000	0.000	0.000
16	A	42	THR	0	0.021	-0.005	12.823	-0.083	-0.083	0.000	0.000	0.000
17	A	43	SER	0	-0.067	-0.016	14.058	0.037	0.037	0.000	0.000	0.000
18	A	44	ILE	0	0.095	0.032	13.121	-0.087	-0.087	0.000	0.000	0.000
19	A	45	LYS	1	0.916	0.968	12.244	0.217	0.217	0.000	0.000	0.000
20	A	46	LEU	0	0.100	0.047	14.415	0.003	0.003	0.000	0.000	0.000
21	A	47	PRO	0	-0.002	0.004	16.853	0.005	0.005	0.000	0.000	0.000
22	A	48	THR	0	-0.090	-0.062	11.902	0.004	0.004	0.000	0.000	0.000
23	A	49	VAL	0	0.026	0.028	13.284	-0.010	-0.010	0.000	0.000	0.000
24	A	50	LYS	1	0.910	0.957	14.905	0.102	0.102	0.000	0.000	0.000
25	A	51	VAL	0	0.062	0.049	16.351	-0.019	-0.019	0.000	0.000	0.000
26	A	52	SER	0	-0.042	-0.024	17.636	0.023	0.023	0.000	0.000	0.000
27	A	53	GLU	-1	-0.776	-0.883	19.581	-0.052	-0.052	0.000	0.000	0.000
28	A	54	SER	0	-0.057	-0.017	18.392	0.002	0.002	0.000	0.000	0.000
29	A	55	ASP	-1	-0.828	-0.920	18.686	-0.169	-0.169	0.000	0.000	0.000
30	A	56	ARG	1	0.815	0.915	21.555	0.047	0.047	0.000	0.000	0.000
31	A	57	LEU	0	-0.011	0.001	25.177	-0.003	-0.003	0.000	0.000	0.000
32	A	58	ASP	-1	-0.919	-0.959	27.705	-0.044	-0.044	0.000	0.000	0.000
33	A	59	THR	0	-0.045	-0.061	30.853	-0.002	-0.002	0.000	0.000	0.000
34	A	60	GLY	0	-0.026	-0.005	33.762	0.002	0.002	0.000	0.000	0.000
35	A	61	ASN	0	-0.042	0.004	35.677	0.007	0.007	0.000	0.000	0.000
36	A	62	PRO	0	-0.010	-0.017	33.833	-0.002	-0.002	0.000	0.000	0.000
37	A	63	SER	0	-0.114	-0.073	33.455	0.000	0.000	0.000	0.000	0.000
38	A	64	ASP	-1	-0.777	-0.851	33.228	-0.041	-0.041	0.000	0.000	0.000
39	A	65	VAL	0	-0.045	-0.038	28.382	-0.001	-0.001	0.000	0.000	0.000
40	A	66	VAL	0	0.023	0.010	27.941	-0.001	-0.001	0.000	0.000	0.000
41	A	67	TYR	0	-0.075	-0.060	22.695	0.002	0.002	0.000	0.000	0.000
42	A	68	THR	0	-0.008	-0.015	23.355	0.002	0.002	0.000	0.000	0.000
43	A	69	LYS	1	0.864	0.940	13.595	0.266	0.266	0.000	0.000	0.000
44	A	70	ASP	-1	-0.871	-0.948	19.063	-0.249	-0.249	0.000	0.000	0.000
45	A	71	LEU	0	-0.091	-0.049	15.004	-0.028	-0.028	0.000	0.000	0.000
46	A	72	PHE	0	-0.059	-0.037	15.116	-0.077	-0.077	0.000	0.000	0.000
47	A	73	THR	0	0.026	0.024	14.982	0.047	0.047	0.000	0.000	0.000
48	A	74	LEU	0	0.081	0.019	17.743	0.002	0.002	0.000	0.000	0.000
49	A	75	GLU	-1	-1.026	-1.007	16.489	-0.381	-0.381	0.000	0.000	0.000
50	A	76	GLU	-1	-0.792	-0.880	12.965	-0.647	-0.647	0.000	0.000	0.000
51	A	77	SER	0	-0.069	-0.044	17.629	0.015	0.015	0.000	0.000	0.000
52	A	78	PRO	0	-0.023	-0.010	20.834	0.021	0.021	0.000	0.000	0.000
53	A	79	ARG	1	0.913	0.961	23.887	0.187	0.187	0.000	0.000	0.000
54	A	80	LEU	0	0.031	0.015	24.169	0.013	0.013	0.000	0.000	0.000
55	A	81	GLY	0	0.078	0.058	23.146	-0.020	-0.020	0.000	0.000	0.000
56	A	82	CYS	0	-0.075	-0.038	20.628	0.007	0.007	0.000	0.000	0.000
57	A	83	GLY	0	0.094	0.038	19.763	-0.030	-0.030	0.000	0.000	0.000
58	A	84	MET	0	-0.076	-0.015	19.148	0.015	0.015	0.000	0.000	0.000
59	A	85	MET	0	0.011	0.013	21.250	-0.002	-0.002	0.000	0.000	0.000
60	A	86	GLU	-1	-0.867	-0.933	22.032	-0.079	-0.079	0.000	0.000	0.000
61	A	87	MET	0	-0.057	-0.014	25.577	-0.001	-0.001	0.000	0.000	0.000
62	A	88	LYS	1	0.990	0.987	29.015	0.025	0.025	0.000	0.000	0.000
63	A	89	GLU	-1	-0.985	-0.973	31.040	-0.022	-0.022	0.000	0.000	0.000
64	A	90	THR	0	-0.020	-0.012	32.952	0.001	0.001	0.000	0.000	0.000
65	A	91	THR	0	-0.033	-0.015	35.059	-0.002	-0.002	0.000	0.000	0.000
66	A	92	PHE	0	0.034	0.019	31.265	0.002	0.002	0.000	0.000	0.000
67	A	93	ASP	-1	-0.910	-0.955	36.779	-0.045	-0.045	0.000	0.000	0.000
68	A	94	TRP	0	0.007	-0.003	31.329	-0.001	-0.001	0.000	0.000	0.000
69	A	95	THR	0	-0.046	-0.028	36.339	0.003	0.003	0.000	0.000	0.000
70	A	96	LEU	0	0.012	0.027	32.865	-0.002	-0.002	0.000	0.000	0.000
71	A	97	ASN	0	-0.042	-0.018	33.185	0.009	0.009	0.000	0.000	0.000
72	A	98	TYR	0	-0.045	-0.034	30.177	-0.001	-0.001	0.000	0.000	0.000
73	A	99	ASP	-1	-0.874	-0.942	33.156	-0.078	-0.078	0.000	0.000	0.000
74	A	100	GLU	-1	-0.839	-0.945	29.342	-0.109	-0.109	0.000	0.000	0.000
75	A	101	ILE	0	-0.069	-0.027	29.019	0.009	0.009	0.000	0.000	0.000
76	A	102	ASP	-1	-0.793	-0.909	28.304	-0.107	-0.107	0.000	0.000	0.000
77	A	103	TYR	0	-0.046	-0.034	26.244	0.008	0.008	0.000	0.000	0.000
78	A	104	VAL	0	0.015	-0.001	26.748	-0.008	-0.008	0.000	0.000	0.000
79	A	105	ILE	0	-0.096	-0.050	22.088	0.001	0.001	0.000	0.000	0.000
80	A	106	ASP	-1	-0.921	-0.977	26.248	-0.042	-0.042	0.000	0.000	0.000
81	A	107	GLY	0	0.032	0.030	28.029	-0.003	-0.003	0.000	0.000	0.000
82	A	108	THR	0	-0.050	-0.047	31.161	0.000	0.000	0.000	0.000	0.000
83	A	109	LEU	0	-0.026	0.004	30.846	0.001	0.001	0.000	0.000	0.000
84	A	110	ASP	-1	-0.847	-0.909	33.835	-0.040	-0.040	0.000	0.000	0.000
85	A	111	ILE	0	0.017	0.005	33.972	-0.002	-0.002	0.000	0.000	0.000
86	A	112	ILE	0	-0.045	-0.027	37.927	0.003	0.003	0.000	0.000	0.000
87	A	113	ILE	0	0.036	0.011	40.997	-0.001	-0.001	0.000	0.000	0.000
88	A	114	ASP	-1	-0.894	-0.954	43.016	-0.034	-0.034	0.000	0.000	0.000
89	A	115	GLY	0	0.002	0.006	46.076	0.002	0.002	0.000	0.000	0.000
90	A	116	ARG	1	0.800	0.900	45.774	0.040	0.040	0.000	0.000	0.000
91	A	117	LYS	1	0.963	0.987	41.291	0.033	0.033	0.000	0.000	0.000
92	A	118	VAL	0	-0.036	-0.009	38.529	0.002	0.002	0.000	0.000	0.000
93	A	119	SER	0	-0.016	-0.041	37.640	-0.001	-0.001	0.000	0.000	0.000
94	A	120	ALA	0	-0.004	0.021	33.817	0.000	0.000	0.000	0.000	0.000
95	A	121	SER	0	0.019	0.012	33.560	0.001	0.001	0.000	0.000	0.000
96	A	122	SER	0	0.007	-0.004	29.967	-0.004	-0.004	0.000	0.000	0.000
97	A	123	GLY	0	-0.039	-0.017	29.799	0.004	0.004	0.000	0.000	0.000
98	A	124	GLU	-1	-0.942	-0.948	30.890	-0.049	-0.049	0.000	0.000	0.000
99	A	125	LEU	0	-0.031	-0.025	31.281	-0.006	-0.006	0.000	0.000	0.000
100	A	126	ILE	0	-0.012	-0.005	32.363	0.006	0.006	0.000	0.000	0.000
101	A	127	PHE	0	-0.036	-0.011	32.830	-0.005	-0.005	0.000	0.000	0.000
102	A	128	ILE	0	0.006	0.004	33.367	0.007	0.007	0.000	0.000	0.000
103	A	129	PRO	0	-0.009	0.008	35.172	-0.004	-0.004	0.000	0.000	0.000
104	A	130	LYS	1	0.978	0.998	36.222	0.078	0.078	0.000	0.000	0.000
105	A	131	GLY	0	-0.046	-0.022	37.177	0.004	0.004	0.000	0.000	0.000
106	A	132	SER	0	-0.071	-0.039	37.967	0.005	0.005	0.000	0.000	0.000
107	A	133	LYS	1	0.920	0.963	38.474	0.042	0.042	0.000	0.000	0.000
108	A	134	ILE	0	0.002	-0.006	34.727	0.003	0.003	0.000	0.000	0.000
109	A	135	GLN	0	-0.001	0.000	37.987	0.002	0.002	0.000	0.000	0.000
110	A	136	PHE	0	0.052	0.032	31.569	0.001	0.001	0.000	0.000	0.000
111	A	137	SER	0	-0.066	-0.054	35.183	0.003	0.003	0.000	0.000	0.000
112	A	138	VAL	0	0.032	0.015	31.565	-0.001	-0.001	0.000	0.000	0.000
113	A	139	PRO	0	-0.032	-0.020	34.839	0.002	0.002	0.000	0.000	0.000
114	A	140	ASP	-1	-0.899	-0.939	34.025	-0.026	-0.026	0.000	0.000	0.000
115	A	141	TYR	0	0.011	-0.012	24.521	-0.001	-0.001	0.000	0.000	0.000
116	A	142	ALA	0	-0.008	0.004	29.365	0.001	0.001	0.000	0.000	0.000
117	A	143	ARG	1	0.823	0.922	18.288	0.112	0.112	0.000	0.000	0.000
118	A	144	PHE	0	0.011	-0.012	25.177	0.002	0.002	0.000	0.000	0.000
119	A	145	ILE	0	-0.030	-0.011	20.111	-0.011	-0.011	0.000	0.000	0.000
120	A	146	TYR	0	0.077	0.058	22.659	0.010	0.010	0.000	0.000	0.000
121	A	147	VAL	0	-0.030	-0.032	24.088	-0.020	-0.020	0.000	0.000	0.000
122	A	148	THR	0	0.019	0.006	26.080	0.009	0.009	0.000	0.000	0.000
123	A	149	TYR	0	-0.044	0.012	27.523	-0.012	-0.012	0.000	0.000	0.000
124	A	150	PRO	0	-0.054	-0.040	29.434	0.010	0.010	0.000	0.000	0.000
125	A	151	ALA	0	0.013	-0.015	24.201	0.003	0.003	0.000	0.000	0.000
126	A	152	ASP	-1	-0.898	-0.951	26.304	-0.136	-0.136	0.000	0.000	0.000
127	A	153	TRP	0	-0.063	-0.014	27.848	0.009	0.009	0.000	0.000	0.000
128	A	154	NME	0	-0.005	-0.009	31.291	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ACE)