FMO DATABASE

FMODB ID: 8J3YY

Calculation Name: 1AQT-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AQT

Chain ID: A

ChEMBL ID:

UniProt ID: P0A6E6

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	137
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1096338.688248
FMO2-HF: Nuclear repulsion	1045114.968504
FMO2-HF: Total energy	-51223.719745
FMO2-MP2: Total energy	-51374.1723

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:1:ACE )

Summations of interaction energy for fragment #1(A:1: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.
0.215	1.892	0.219	-0.906	-0.991	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.008

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	A	3	THR	0	0.018	0.007	3.841	0.332	1.674	-0.006	-0.675	-0.661	-0.002
4	A	4	TYR	0	-0.061	-0.021	5.247	0.556	0.556	0.000	0.000	0.000	0.000
5	A	5	HIS	0	-0.001	-0.001	7.645	-0.145	-0.145	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.013	0.003	11.403	0.045	0.045	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.816	-0.915	13.989	0.020	0.020	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.058	-0.032	17.641	0.006	0.006	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.008	-0.012	20.209	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.026	0.021	23.503	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.014	0.003	26.934	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.952	-0.974	29.976	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.028	-0.017	27.869	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.022	0.011	21.796	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.043	-0.017	22.722	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.014	-0.020	15.202	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.038	0.029	17.724	0.013	0.013	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.013	0.007	15.323	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.025	-0.012	9.489	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.038	-0.006	10.396	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.886	-0.956	8.033	-0.808	-0.808	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.864	0.933	8.058	0.218	0.218	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.020	0.020	10.622	0.015	0.015	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.067	-0.033	13.944	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.065	0.042	16.734	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.003	-0.001	19.201	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.058	0.027	21.146	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.044	-0.020	21.916	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.943	-0.978	21.379	0.068	0.068	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.013	0.017	23.340	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.984	-0.991	19.488	-0.054	-0.054	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.028	0.009	15.436	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.004	0.006	14.265	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.014	0.002	10.201	0.031	0.031	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.026	-0.007	6.764	-0.100	-0.100	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.020	0.000	2.841	-0.021	0.258	0.225	-0.202	-0.302	-0.001
37	A	37	GLY	0	-0.021	-0.012	4.354	0.222	0.299	0.000	-0.025	-0.053	0.000
38	A	38	HIS	0	-0.058	-0.017	5.193	-0.199	-0.220	0.000	-0.004	0.025	0.000
39	A	39	ALA	0	-0.004	-0.002	8.647	0.072	0.072	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.020	-0.009	11.664	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.007	0.008	14.058	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.038	0.013	16.654	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.023	-0.003	19.297	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.018	0.023	21.607	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.037	-0.032	20.627	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.936	0.966	24.178	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.050	-0.025	26.169	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.011	-0.014	26.110	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.058	-0.021	21.704	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.026	0.020	16.680	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.827	0.922	17.338	0.149	0.149	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.020	0.001	15.382	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.023	-0.007	13.118	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.986	0.978	12.873	0.127	0.127	0.000	0.000	0.000	0.000
55	A	55	GLN	0	0.015	-0.005	11.000	-0.064	-0.064	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.035	-0.019	12.856	0.037	0.037	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.021	0.031	13.918	0.041	0.041	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.024	0.000	15.455	0.047	0.047	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.881	-0.949	17.303	-0.183	-0.183	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.897	-0.953	19.375	-0.087	-0.087	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.002	-0.002	20.481	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.024	0.018	21.432	0.006	0.006	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.027	0.010	24.014	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.026	0.007	21.794	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.016	0.004	26.472	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.011	-0.006	27.086	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.061	0.043	25.076	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.054	-0.020	21.837	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.012	-0.006	15.726	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.922	-0.971	16.842	0.151	0.151	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.009	0.004	11.390	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.017	-0.001	12.753	0.020	0.020	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.009	-0.008	9.796	0.065	0.065	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.021	-0.001	7.906	-0.039	-0.039	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.041	-0.026	8.936	-0.142	-0.142	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.010	0.008	10.635	0.020	0.020	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.076	0.045	13.357	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.021	-0.012	17.114	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.003	0.005	19.653	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.025	-0.029	23.246	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.924	-0.952	25.546	0.021	0.021	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.040	-0.036	29.255	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.002	-0.003	25.810	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.023	-0.007	27.743	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.934	0.969	23.742	0.050	0.050	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.052	0.016	26.331	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.033	-0.029	26.100	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.929	-0.962	30.221	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.091	-0.025	29.592	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.845	-0.927	33.258	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.881	-0.965	36.814	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.008	0.008	37.714	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.942	0.958	38.908	0.017	0.017	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.036	0.023	35.957	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.010	-0.010	37.903	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.987	-0.996	40.501	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.009	-0.010	38.939	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.900	0.946	38.090	0.021	0.021	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.945	0.997	40.721	0.014	0.014	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.919	0.950	43.637	0.010	0.010	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.046	0.035	41.152	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.892	-0.960	42.315	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.942	-0.971	44.457	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	HIS	0	-0.006	0.001	44.980	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.010	0.002	41.723	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.077	-0.009	46.116	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.021	-0.017	49.243	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.105	-0.065	47.154	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	HIS	0	-0.048	-0.011	49.396	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.052	-0.036	49.948	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.922	-0.967	45.482	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.014	0.002	44.538	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.815	-0.931	44.118	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.059	0.044	41.284	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.010	-0.002	39.917	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.073	-0.045	39.368	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.081	0.046	40.482	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.063	-0.033	38.314	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.022	-0.010	35.947	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.933	-0.966	35.786	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.036	0.019	37.323	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.012	0.014	32.567	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.957	0.970	32.378	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.029	0.033	33.136	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.013	-0.015	32.176	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.048	-0.030	29.129	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.013	-0.016	29.762	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.054	0.022	31.446	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.925	0.979	26.589	0.030	0.030	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.017	0.006	26.145	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.013	0.017	28.043	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.843	-0.929	30.606	-0.055	-0.055	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.116	-0.072	24.077	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.025	-0.006	26.256	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.820	0.922	27.551	0.043	0.043	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.875	0.948	26.250	0.086	0.086	0.000	0.000	0.000	0.000
137	A	137	NME	0	0.043	0.037	25.686	-0.005	-0.005	0.000	0.000	0.000	0.000

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