FMO DATABASE

FMODB ID: 53RGZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1352169.068144
FMO2-HF: Nuclear repulsion	1295065.534262
FMO2-HF: Total energy	-57103.533882
FMO2-MP2: Total energy	-57273.921363

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.
-15.97	-13.636	9.22	-4.717	-6.835	-0.038

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 : -0.017 / q_NPA : -0.021

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	0.015	0.005	3.104	-1.787	0.307	0.032	-0.919	-1.207	0.002
4	A	9	GLU	-1	-0.902	-0.923	3.563	1.545	2.225	0.008	-0.174	-0.514	0.000
5	A	10	ALA	0	0.067	0.037	4.674	0.284	0.500	-0.001	-0.032	-0.182	0.000
6	A	11	VAL	0	0.003	-0.013	6.726	0.297	0.297	0.000	0.000	0.000	0.000
7	A	12	GLN	0	-0.032	-0.006	7.854	0.200	0.200	0.000	0.000	0.000	0.000
8	A	13	GLN	0	-0.020	-0.028	8.108	-0.278	-0.278	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.039	0.004	10.740	0.039	0.039	0.000	0.000	0.000	0.000
10	A	15	ASN	0	-0.038	-0.019	12.467	0.093	0.093	0.000	0.000	0.000	0.000
11	A	16	HIS	0	0.062	0.031	13.863	0.025	0.025	0.000	0.000	0.000	0.000
12	A	17	THR	0	-0.028	-0.018	14.654	0.028	0.028	0.000	0.000	0.000	0.000
13	A	18	ILE	0	-0.015	-0.006	16.601	0.007	0.007	0.000	0.000	0.000	0.000
14	A	19	VAL	0	-0.026	-0.006	18.306	0.015	0.015	0.000	0.000	0.000	0.000
15	A	20	ASN	0	-0.065	-0.041	18.981	0.025	0.025	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.028	0.014	21.072	0.006	0.006	0.000	0.000	0.000	0.000
17	A	22	ALA	0	-0.018	-0.013	22.575	0.003	0.003	0.000	0.000	0.000	0.000
18	A	23	HIS	0	-0.049	-0.016	24.284	0.005	0.005	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-0.729	-0.865	25.682	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.015	0.005	27.058	0.001	0.001	0.000	0.000	0.000	0.000
21	A	26	HIS	0	-0.038	-0.011	28.251	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	27	GLU	-1	-0.893	-0.945	30.620	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	28	THR	0	-0.026	-0.022	31.181	0.002	0.002	0.000	0.000	0.000	0.000
24	A	29	LEU	0	-0.057	-0.038	33.976	0.000	0.000	0.000	0.000	0.000	0.000
25	A	30	GLY	0	-0.033	-0.006	36.546	0.003	0.003	0.000	0.000	0.000	0.000
26	A	31	LEU	0	-0.023	-0.003	34.896	0.002	0.002	0.000	0.000	0.000	0.000
27	A	32	PRO	0	-0.055	-0.017	38.751	0.002	0.002	0.000	0.000	0.000	0.000
28	A	33	THR	0	-0.049	-0.026	41.306	0.002	0.002	0.000	0.000	0.000	0.000
29	A	34	PRO	0	0.018	-0.003	40.347	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	35	ASP	-1	-0.891	-0.958	39.749	-0.072	-0.072	0.000	0.000	0.000	0.000
31	A	36	GLU	-1	-0.821	-0.907	38.247	-0.055	-0.055	0.000	0.000	0.000	0.000
32	A	37	ALA	0	0.045	0.024	35.843	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	38	LEU	0	-0.005	0.003	34.862	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	39	ASN	0	-0.043	-0.016	35.114	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	40	LEU	0	0.020	0.025	30.565	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	41	LEU	0	0.008	-0.006	30.564	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	42	THR	0	-0.011	-0.016	30.288	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.924	-0.942	29.837	-0.137	-0.137	0.000	0.000	0.000	0.000
39	A	44	GLN	0	0.007	-0.017	26.169	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	45	ALA	0	0.029	0.020	25.822	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	46	ASN	0	-0.035	-0.041	26.061	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	47	ALA	0	-0.006	0.020	24.900	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	48	PHE	0	0.033	0.007	18.745	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	49	LYS	1	0.873	0.954	21.342	0.163	0.163	0.000	0.000	0.000	0.000
45	A	50	THR	0	-0.023	-0.028	22.473	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.901	0.936	17.891	0.414	0.414	0.000	0.000	0.000	0.000
47	A	52	ILE	0	0.033	0.027	16.942	-0.079	-0.079	0.000	0.000	0.000	0.000
48	A	53	ALA	0	0.024	0.022	18.586	-0.043	-0.043	0.000	0.000	0.000	0.000
49	A	54	GLU	-1	-0.847	-0.906	16.947	-0.603	-0.603	0.000	0.000	0.000	0.000
50	A	55	VAL	0	0.031	0.021	13.495	-0.048	-0.048	0.000	0.000	0.000	0.000
51	A	56	THR	0	-0.018	-0.014	15.581	-0.056	-0.056	0.000	0.000	0.000	0.000
52	A	57	THR	0	-0.056	-0.042	17.827	0.012	0.012	0.000	0.000	0.000	0.000
53	A	58	SER	0	-0.065	-0.041	14.562	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	59	LEU	0	0.033	0.003	11.322	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	60	LYS	1	0.872	0.948	14.970	0.437	0.437	0.000	0.000	0.000	0.000
56	A	61	GLN	0	0.011	0.008	17.667	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	62	GLU	-1	-0.793	-0.874	12.068	-0.990	-0.990	0.000	0.000	0.000	0.000
58	A	63	ALA	0	-0.036	-0.016	15.520	0.026	0.026	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.887	-0.948	17.117	-0.347	-0.347	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.780	0.896	15.127	0.826	0.826	0.000	0.000	0.000	0.000
61	A	66	HIS	1	0.787	0.886	13.750	0.777	0.777	0.000	0.000	0.000	0.000
62	A	67	GLN	0	0.022	0.005	18.212	0.025	0.025	0.000	0.000	0.000	0.000
63	A	68	GLY	0	0.032	0.025	19.216	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	69	SER	0	0.070	0.021	19.511	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	70	VAL	0	-0.011	0.013	13.312	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	71	ALA	0	0.025	0.022	15.795	-0.071	-0.071	0.000	0.000	0.000	0.000
67	A	72	GLU	-1	-0.913	-0.965	17.869	-0.267	-0.267	0.000	0.000	0.000	0.000
68	A	73	GLN	0	-0.023	-0.031	16.340	0.013	0.013	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.015	0.019	12.234	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	75	ASN	0	0.038	0.018	15.646	0.001	0.001	0.000	0.000	0.000	0.000
71	A	76	ALA	0	-0.017	-0.012	18.936	0.017	0.017	0.000	0.000	0.000	0.000
72	A	77	PHE	0	0.021	0.013	12.588	0.030	0.030	0.000	0.000	0.000	0.000
73	A	78	ALA	0	0.027	0.022	16.652	0.011	0.011	0.000	0.000	0.000	0.000
74	A	79	ARG	1	0.851	0.903	17.876	0.364	0.364	0.000	0.000	0.000	0.000
75	A	80	ASN	0	-0.057	-0.027	20.139	0.052	0.052	0.000	0.000	0.000	0.000
76	A	81	LEU	0	0.056	0.038	14.846	0.027	0.027	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.016	0.007	19.567	0.014	0.014	0.000	0.000	0.000	0.000
78	A	83	ASN	0	-0.014	-0.014	22.408	0.023	0.023	0.000	0.000	0.000	0.000
79	A	84	SER	0	-0.075	-0.030	21.422	0.014	0.014	0.000	0.000	0.000	0.000
80	A	85	ILE	0	0.026	0.007	21.296	0.011	0.011	0.000	0.000	0.000	0.000
81	A	86	HIS	0	-0.042	-0.007	24.387	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	87	ASP	-1	-0.853	-0.951	27.213	-0.164	-0.164	0.000	0.000	0.000	0.000
83	A	88	ALA	0	-0.028	-0.016	26.448	0.013	0.013	0.000	0.000	0.000	0.000
84	A	89	ALA	0	0.010	0.004	28.561	0.005	0.005	0.000	0.000	0.000	0.000
85	A	90	THR	0	-0.045	-0.008	31.314	0.010	0.010	0.000	0.000	0.000	0.000
86	A	91	SER	0	-0.041	-0.023	34.331	0.006	0.006	0.000	0.000	0.000	0.000
87	A	92	LEU	0	-0.003	-0.001	36.310	0.001	0.001	0.000	0.000	0.000	0.000
88	A	93	ASN	0	-0.033	-0.027	38.435	0.006	0.006	0.000	0.000	0.000	0.000
89	A	94	LEU	0	0.061	0.030	35.813	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	95	GLN	0	-0.030	-0.013	35.913	0.001	0.001	0.000	0.000	0.000	0.000
91	A	96	ASP	-1	-0.761	-0.879	35.102	-0.081	-0.081	0.000	0.000	0.000	0.000
92	A	97	GLN	0	-0.049	-0.017	32.294	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	98	LEU	0	0.023	0.016	30.971	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	99	ASN	0	-0.012	-0.015	30.260	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	100	SER	0	-0.021	0.006	29.783	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	101	LEU	0	0.053	0.030	25.278	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	102	GLN	0	-0.021	-0.016	25.691	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	103	SER	0	-0.061	-0.022	24.873	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	104	ALA	0	0.021	0.007	24.139	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	105	LEU	0	-0.003	-0.002	21.134	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	106	THR	0	0.006	-0.009	19.946	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	107	ASN	0	-0.012	-0.009	19.603	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	108	VAL	0	-0.031	0.003	16.664	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	109	GLY	0	0.036	0.017	15.528	-0.066	-0.066	0.000	0.000	0.000	0.000
105	A	110	HIS	0	-0.035	-0.030	14.615	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	111	GLN	0	-0.029	-0.045	15.369	0.000	0.000	0.000	0.000	0.000	0.000
107	A	112	TRP	0	0.027	0.007	9.011	-0.104	-0.104	0.000	0.000	0.000	0.000
108	A	113	GLN	0	0.042	0.021	10.814	-0.041	-0.041	0.000	0.000	0.000	0.000
109	A	114	ASP	-1	-0.820	-0.873	11.244	-0.162	-0.162	0.000	0.000	0.000	0.000
110	A	115	ILE	0	-0.011	0.003	10.119	0.072	0.072	0.000	0.000	0.000	0.000
111	A	116	ALA	0	0.022	0.015	6.876	0.044	0.044	0.000	0.000	0.000	0.000
112	A	117	THR	0	-0.024	-0.021	7.882	0.404	0.404	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.797	0.879	10.177	0.320	0.320	0.000	0.000	0.000	0.000
114	A	119	THR	0	-0.111	-0.061	6.865	0.249	0.249	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.007	-0.010	4.706	0.134	0.191	-0.001	-0.004	-0.052	0.000
116	A	121	ALA	0	-0.005	0.004	8.030	-0.089	-0.089	0.000	0.000	0.000	0.000
117	A	122	SER	0	-0.062	-0.021	10.954	-0.101	-0.101	0.000	0.000	0.000	0.000
118	A	123	ALA	0	0.017	0.012	11.393	0.030	0.030	0.000	0.000	0.000	0.000
119	A	124	GLN	0	-0.023	-0.010	13.103	0.025	0.025	0.000	0.000	0.000	0.000
120	A	125	GLU	-1	-0.913	-0.961	8.630	0.022	0.022	0.000	0.000	0.000	0.000
121	A	126	ALA	0	0.007	0.000	11.174	-0.142	-0.142	0.000	0.000	0.000	0.000
122	A	127	TRP	0	0.062	0.011	8.996	-0.097	-0.097	0.000	0.000	0.000	0.000
123	A	128	ALA	0	0.030	0.022	7.504	-0.367	-0.367	0.000	0.000	0.000	0.000
124	A	129	PRO	0	-0.053	-0.037	8.582	-0.411	-0.411	0.000	0.000	0.000	0.000
125	A	130	VAL	0	-0.010	-0.002	9.772	0.049	0.049	0.000	0.000	0.000	0.000
126	A	131	GLN	0	0.034	0.027	1.897	-12.166	-14.057	7.797	-2.747	-3.159	-0.035
127	A	132	SER	0	0.022	-0.007	4.969	-1.624	-1.586	-0.001	-0.002	-0.034	0.000
128	A	133	ALA	0	0.033	0.030	5.947	0.022	0.022	0.000	0.000	0.000	0.000
129	A	134	LEU	0	0.015	-0.007	6.807	0.252	0.252	0.000	0.000	0.000	0.000
130	A	135	GLN	0	-0.021	-0.016	2.902	-2.931	-1.849	1.387	-0.838	-1.631	-0.005
131	A	136	GLU	-1	-0.855	-0.932	5.126	-0.369	-0.311	-0.001	-0.001	-0.056	0.000
132	A	137	ALA	0	-0.004	0.005	8.298	0.498	0.498	0.000	0.000	0.000	0.000
133	A	138	ALA	0	0.012	0.017	7.348	0.392	0.392	0.000	0.000	0.000	0.000
134	A	139	GLU	-1	-0.896	-0.944	5.439	-1.860	-1.860	0.000	0.000	0.000	0.000
135	A	140	LYS	1	0.845	0.920	9.489	1.226	1.226	0.000	0.000	0.000	0.000
136	A	141	THR	0	-0.034	-0.023	12.480	0.197	0.197	0.000	0.000	0.000	0.000
137	A	142	LYS	1	0.913	0.959	10.108	0.255	0.255	0.000	0.000	0.000	0.000
138	A	143	GLU	-1	-0.879	-0.933	13.457	-0.164	-0.164	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.034	-0.011	15.290	0.071	0.071	0.000	0.000	0.000	0.000
140	A	145	ALA	0	0.005	-0.006	17.105	0.050	0.050	0.000	0.000	0.000	0.000
141	A	146	ALA	0	0.029	0.014	16.876	0.043	0.043	0.000	0.000	0.000	0.000
142	A	147	ASN	0	-0.088	-0.059	18.539	0.065	0.065	0.000	0.000	0.000	0.000
143	A	148	LEU	0	0.005	0.018	21.235	0.020	0.020	0.000	0.000	0.000	0.000
144	A	149	GLN	0	-0.025	-0.033	21.332	0.005	0.005	0.000	0.000	0.000	0.000
145	A	150	ASN	0	-0.035	-0.017	20.747	0.034	0.034	0.000	0.000	0.000	0.000
146	A	151	SER	0	-0.037	-0.028	24.520	0.017	0.017	0.000	0.000	0.000	0.000
147	A	152	ILE	0	-0.017	-0.003	26.112	0.009	0.009	0.000	0.000	0.000	0.000
148	A	153	GLN	0	-0.007	-0.017	25.032	0.016	0.016	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.057	-0.044	28.533	0.011	0.011	0.000	0.000	0.000	0.000
150	A	155	ALA	0	-0.053	-0.024	30.377	0.005	0.005	0.000	0.000	0.000	0.000
151	A	156	VAL	0	0.000	0.005	32.152	0.003	0.003	0.000	0.000	0.000	0.000
152	A	157	GLN	0	-0.039	0.003	30.181	0.013	0.013	0.000	0.000	0.000	0.000
153	A	158	LYS	1	0.897	0.956	34.612	0.030	0.030	0.000	0.000	0.000	0.000

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