FMO DATABASE

FMODB ID: 43QGN

Calculation Name: 1AEP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AEP

Chain ID: A

ChEMBL ID:

UniProt ID: P10762

Base Structure: X-ray

Registration Date: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1346061.319535
FMO2-HF: Nuclear repulsion	1288958.436665
FMO2-HF: Total energy	-57102.88287
FMO2-MP2: Total energy	-57273.345584

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:6:ASN)

Summations of interaction energy for fragment #1(A:6: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.
-17.959	-12.892	6.578	-4.503	-7.143	-0.03

Interaction energy analysis for fragmet #1(A:6:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.017

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	8	ALA	0	-0.002	0.004	2.662	-3.350	-0.601	0.265	-1.192	-1.823	0.005
4	A	9	GLU	-1	-0.870	-0.918	2.803	1.861	3.015	0.165	-0.297	-1.021	-0.001
5	A	10	ALA	0	0.073	0.043	4.201	0.232	0.595	-0.001	-0.120	-0.242	0.000
6	A	11	VAL	0	-0.004	-0.025	6.286	0.336	0.336	0.000	0.000	0.000	0.000
7	A	12	GLN	0	-0.049	-0.020	7.362	0.103	0.103	0.000	0.000	0.000	0.000
8	A	13	GLN	0	-0.028	-0.030	7.560	-0.394	-0.394	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.047	-0.006	10.288	0.006	0.006	0.000	0.000	0.000	0.000
10	A	15	ASN	0	-0.026	-0.006	12.137	0.057	0.057	0.000	0.000	0.000	0.000
11	A	16	HIS	0	0.065	0.043	13.491	0.002	0.002	0.000	0.000	0.000	0.000
12	A	17	THR	0	-0.034	-0.019	14.058	0.001	0.001	0.000	0.000	0.000	0.000
13	A	18	ILE	0	-0.007	-0.020	16.266	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	19	VAL	0	-0.031	-0.008	17.889	0.002	0.002	0.000	0.000	0.000	0.000
15	A	20	ASN	0	-0.055	-0.036	18.547	0.006	0.006	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.035	0.021	20.837	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	22	ALA	0	-0.008	-0.013	22.361	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	23	HIS	0	-0.021	0.001	24.116	0.001	0.001	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-0.712	-0.868	25.727	0.018	0.018	0.000	0.000	0.000	0.000
20	A	25	LEU	0	0.013	0.034	26.353	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	26	HIS	0	-0.036	-0.004	28.383	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	27	GLU	-1	-0.947	-0.975	30.261	0.030	0.030	0.000	0.000	0.000	0.000
23	A	28	THR	0	-0.058	-0.051	31.283	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	29	LEU	0	-0.048	-0.036	33.946	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	30	GLY	0	-0.040	-0.003	36.379	0.002	0.002	0.000	0.000	0.000	0.000
26	A	31	LEU	0	-0.033	-0.007	35.317	0.001	0.001	0.000	0.000	0.000	0.000
27	A	32	PRO	0	-0.044	-0.003	38.906	0.001	0.001	0.000	0.000	0.000	0.000
28	A	33	THR	0	-0.069	-0.014	42.054	0.001	0.001	0.000	0.000	0.000	0.000
29	A	34	PRO	0	0.007	-0.012	40.872	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	35	ASP	-1	-0.913	-0.973	40.774	-0.050	-0.050	0.000	0.000	0.000	0.000
31	A	36	GLU	-1	-0.812	-0.925	38.907	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	37	ALA	0	0.077	0.037	36.255	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	38	LEU	0	-0.004	0.009	35.453	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	39	ASN	0	-0.039	-0.016	35.875	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	40	LEU	0	0.033	0.029	31.230	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	41	LEU	0	0.020	-0.009	30.737	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	42	THR	0	-0.038	-0.019	30.742	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.908	-0.941	30.464	-0.111	-0.111	0.000	0.000	0.000	0.000
39	A	44	GLN	0	0.019	0.001	26.926	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	45	ALA	0	0.018	0.006	26.458	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	46	ASN	0	-0.040	-0.041	26.742	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	47	ALA	0	-0.004	0.023	25.238	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	48	PHE	0	0.030	0.001	19.384	-0.038	-0.038	0.000	0.000	0.000	0.000
44	A	49	LYS	1	0.876	0.958	22.099	0.133	0.133	0.000	0.000	0.000	0.000
45	A	50	THR	0	-0.033	-0.037	23.278	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.895	0.932	18.730	0.359	0.359	0.000	0.000	0.000	0.000
47	A	52	ILE	0	0.003	0.005	17.715	-0.070	-0.070	0.000	0.000	0.000	0.000
48	A	53	ALA	0	0.043	0.020	19.105	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	54	GLU	-1	-0.831	-0.886	18.487	-0.518	-0.518	0.000	0.000	0.000	0.000
50	A	55	VAL	0	0.038	0.024	14.091	-0.049	-0.049	0.000	0.000	0.000	0.000
51	A	56	THR	0	-0.010	0.004	16.400	-0.054	-0.054	0.000	0.000	0.000	0.000
52	A	57	THR	0	-0.051	-0.039	18.359	0.006	0.006	0.000	0.000	0.000	0.000
53	A	58	SER	0	-0.068	-0.036	15.450	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	59	LEU	0	0.037	0.000	11.851	-0.054	-0.054	0.000	0.000	0.000	0.000
55	A	60	LYS	1	0.909	0.962	15.444	0.412	0.412	0.000	0.000	0.000	0.000
56	A	61	GLN	0	0.014	0.013	18.002	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	62	GLU	-1	-0.762	-0.855	12.536	-1.071	-1.071	0.000	0.000	0.000	0.000
58	A	63	ALA	0	-0.047	-0.017	16.001	0.021	0.021	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.929	-0.968	17.512	-0.367	-0.367	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.780	0.890	15.632	0.873	0.873	0.000	0.000	0.000	0.000
61	A	66	HIS	1	0.775	0.885	13.975	0.904	0.904	0.000	0.000	0.000	0.000
62	A	67	GLN	0	0.045	0.016	18.162	0.033	0.033	0.000	0.000	0.000	0.000
63	A	68	GLY	0	-0.002	0.001	19.135	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	69	SER	0	0.082	0.027	19.454	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	70	VAL	0	-0.023	0.008	13.530	0.005	0.005	0.000	0.000	0.000	0.000
66	A	71	ALA	0	0.052	0.029	16.306	-0.049	-0.049	0.000	0.000	0.000	0.000
67	A	72	GLU	-1	-0.884	-0.941	18.220	-0.264	-0.264	0.000	0.000	0.000	0.000
68	A	73	GLN	0	-0.034	-0.045	16.661	0.021	0.021	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.016	0.008	12.888	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	75	ASN	0	0.044	0.016	16.071	0.018	0.018	0.000	0.000	0.000	0.000
71	A	76	ALA	0	-0.019	-0.012	19.317	0.020	0.020	0.000	0.000	0.000	0.000
72	A	77	PHE	0	0.033	0.020	12.774	0.025	0.025	0.000	0.000	0.000	0.000
73	A	78	ALA	0	0.032	0.029	17.232	0.019	0.019	0.000	0.000	0.000	0.000
74	A	79	ARG	1	0.853	0.912	18.358	0.350	0.350	0.000	0.000	0.000	0.000
75	A	80	ASN	0	-0.053	-0.036	20.070	0.052	0.052	0.000	0.000	0.000	0.000
76	A	81	LEU	0	0.060	0.045	15.295	0.029	0.029	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.011	-0.010	19.980	0.012	0.012	0.000	0.000	0.000	0.000
78	A	83	ASN	0	-0.038	-0.033	22.819	0.021	0.021	0.000	0.000	0.000	0.000
79	A	84	SER	0	-0.074	-0.014	22.024	0.020	0.020	0.000	0.000	0.000	0.000
80	A	85	ILE	0	0.003	-0.003	22.212	0.014	0.014	0.000	0.000	0.000	0.000
81	A	86	HIS	0	-0.029	-0.012	25.166	0.001	0.001	0.000	0.000	0.000	0.000
82	A	87	ASP	-1	-0.903	-0.961	27.930	-0.135	-0.135	0.000	0.000	0.000	0.000
83	A	88	ALA	0	0.029	0.015	27.705	0.008	0.008	0.000	0.000	0.000	0.000
84	A	89	ALA	0	-0.032	-0.012	29.780	0.008	0.008	0.000	0.000	0.000	0.000
85	A	90	THR	0	-0.049	-0.023	32.095	0.005	0.005	0.000	0.000	0.000	0.000
86	A	91	SER	0	-0.024	-0.008	34.896	0.005	0.005	0.000	0.000	0.000	0.000
87	A	92	LEU	0	0.026	0.009	36.826	0.000	0.000	0.000	0.000	0.000	0.000
88	A	93	ASN	0	-0.045	-0.023	38.938	0.005	0.005	0.000	0.000	0.000	0.000
89	A	94	LEU	0	0.082	0.035	35.872	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	95	GLN	0	-0.028	-0.019	35.857	0.002	0.002	0.000	0.000	0.000	0.000
91	A	96	ASP	-1	-0.792	-0.895	35.128	-0.052	-0.052	0.000	0.000	0.000	0.000
92	A	97	GLN	0	-0.046	-0.014	32.760	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	98	LEU	0	0.023	0.014	31.185	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	99	ASN	0	-0.015	-0.005	30.226	0.001	0.001	0.000	0.000	0.000	0.000
95	A	100	SER	0	0.004	-0.006	29.427	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	101	LEU	0	0.033	0.023	25.645	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	102	GLN	0	0.009	0.000	25.664	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	103	SER	0	-0.052	-0.001	24.719	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	104	ALA	0	0.032	0.019	23.824	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	105	LEU	0	-0.022	-0.019	21.188	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	106	THR	0	0.008	-0.011	19.865	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	107	ASN	0	-0.022	-0.020	19.569	0.007	0.007	0.000	0.000	0.000	0.000
103	A	108	VAL	0	-0.025	0.005	16.737	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	109	GLY	0	0.044	0.022	15.248	-0.057	-0.057	0.000	0.000	0.000	0.000
105	A	110	HIS	0	-0.040	-0.027	14.450	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	111	GLN	0	-0.014	-0.034	15.451	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	112	TRP	0	0.002	0.001	9.452	-0.099	-0.099	0.000	0.000	0.000	0.000
108	A	113	GLN	0	0.040	0.017	10.813	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	114	ASP	-1	-0.835	-0.888	11.206	-0.082	-0.082	0.000	0.000	0.000	0.000
110	A	115	ILE	0	-0.001	0.001	10.422	0.071	0.071	0.000	0.000	0.000	0.000
111	A	116	ALA	0	0.014	0.014	7.050	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	117	THR	0	-0.005	-0.011	8.033	0.414	0.414	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.797	0.881	10.093	0.240	0.240	0.000	0.000	0.000	0.000
114	A	119	THR	0	-0.091	-0.053	7.443	0.140	0.140	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.020	-0.015	4.789	0.511	0.575	-0.001	-0.003	-0.060	0.000
116	A	121	ALA	0	-0.019	0.004	8.386	-0.056	-0.056	0.000	0.000	0.000	0.000
117	A	122	SER	0	-0.061	-0.019	11.307	-0.133	-0.133	0.000	0.000	0.000	0.000
118	A	123	ALA	0	0.063	0.031	11.702	0.019	0.019	0.000	0.000	0.000	0.000
119	A	124	GLN	0	-0.036	-0.013	13.656	0.029	0.029	0.000	0.000	0.000	0.000
120	A	125	GLU	-1	-0.911	-0.963	9.171	-0.178	-0.178	0.000	0.000	0.000	0.000
121	A	126	ALA	0	-0.007	-0.012	11.601	-0.170	-0.170	0.000	0.000	0.000	0.000
122	A	127	TRP	0	0.038	-0.001	9.269	-0.095	-0.095	0.000	0.000	0.000	0.000
123	A	128	ALA	0	0.026	0.022	7.893	-0.372	-0.372	0.000	0.000	0.000	0.000
124	A	129	PRO	0	-0.048	-0.029	8.658	-0.466	-0.466	0.000	0.000	0.000	0.000
125	A	130	VAL	0	-0.020	-0.003	9.988	0.014	0.014	0.000	0.000	0.000	0.000
126	A	131	GLN	0	0.040	0.026	1.969	-11.969	-12.367	5.261	-2.139	-2.725	-0.030
127	A	132	SER	0	0.015	0.001	5.371	-1.292	-1.292	0.000	0.000	0.000	0.000
128	A	133	ALA	0	0.048	0.032	6.355	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	134	LEU	0	0.005	-0.001	7.184	0.256	0.256	0.000	0.000	0.000	0.000
130	A	135	GLN	0	-0.012	-0.020	3.062	-3.625	-2.490	0.889	-0.752	-1.272	-0.004
131	A	136	GLU	-1	-0.899	-0.957	5.728	-0.566	-0.566	0.000	0.000	0.000	0.000
132	A	137	ALA	0	-0.016	-0.010	8.628	0.472	0.472	0.000	0.000	0.000	0.000
133	A	138	ALA	0	-0.008	-0.001	7.842	0.360	0.360	0.000	0.000	0.000	0.000
134	A	139	GLU	-1	-0.887	-0.940	5.835	-1.546	-1.546	0.000	0.000	0.000	0.000
135	A	140	LYS	1	0.860	0.924	10.126	1.041	1.041	0.000	0.000	0.000	0.000
136	A	141	THR	0	-0.036	-0.018	13.017	0.165	0.165	0.000	0.000	0.000	0.000
137	A	142	LYS	1	0.902	0.953	10.643	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	143	GLU	-1	-0.859	-0.924	14.109	-0.098	-0.098	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.038	0.001	15.987	0.060	0.060	0.000	0.000	0.000	0.000
140	A	145	ALA	0	0.026	-0.001	17.453	0.041	0.041	0.000	0.000	0.000	0.000
141	A	146	ALA	0	0.018	0.010	17.386	0.040	0.040	0.000	0.000	0.000	0.000
142	A	147	ASN	0	-0.117	-0.072	19.116	0.045	0.045	0.000	0.000	0.000	0.000
143	A	148	LEU	0	-0.003	0.011	21.660	0.018	0.018	0.000	0.000	0.000	0.000
144	A	149	GLN	0	-0.027	-0.034	21.313	0.011	0.011	0.000	0.000	0.000	0.000
145	A	150	ASN	0	-0.002	-0.005	21.371	0.030	0.030	0.000	0.000	0.000	0.000
146	A	151	SER	0	-0.033	-0.024	25.055	0.012	0.012	0.000	0.000	0.000	0.000
147	A	152	ILE	0	-0.073	-0.038	26.121	0.004	0.004	0.000	0.000	0.000	0.000
148	A	153	GLN	0	0.000	0.002	24.943	0.011	0.011	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.035	-0.035	29.223	0.008	0.008	0.000	0.000	0.000	0.000
150	A	155	ALA	0	-0.082	-0.032	31.009	0.001	0.001	0.000	0.000	0.000	0.000
151	A	156	VAL	0	0.031	0.015	32.399	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	157	GLN	0	-0.023	0.010	30.180	0.013	0.013	0.000	0.000	0.000	0.000
153	A	158	LYS	1	0.894	0.956	35.158	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ASN)