FMO DATABASE

FMODB ID: K3KQ3

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	OptH
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	-1344356.781934
FMO2-HF: Nuclear repulsion	1287256.053743
FMO2-HF: Total energy	-57100.728191
FMO2-MP2: Total energy	-57271.450662

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.
-18.47	-9.409	1.598	-4.145	-6.515	-0.013

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 : 0.049 / q_NPA : 0.014

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	-0.008	0.001	2.510	-4.301	-1.289	0.387	-1.447	-1.953	0.009
4	A	9	GLU	-1	-0.887	-0.951	2.849	4.855	6.031	0.127	-0.231	-1.072	-0.001
5	A	10	ALA	0	0.041	0.030	4.127	-0.579	-0.239	-0.001	-0.114	-0.225	0.000
6	A	11	VAL	0	0.004	-0.021	6.227	-0.080	-0.080	0.000	0.000	0.000	0.000
7	A	12	GLN	0	-0.042	-0.020	7.381	-0.302	-0.302	0.000	0.000	0.000	0.000
8	A	13	GLN	0	-0.005	0.002	7.254	-0.842	-0.842	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.024	0.002	10.200	-0.156	-0.156	0.000	0.000	0.000	0.000
10	A	15	ASN	0	-0.026	-0.015	12.088	-0.054	-0.054	0.000	0.000	0.000	0.000
11	A	16	HIS	0	0.048	0.039	13.391	-0.061	-0.061	0.000	0.000	0.000	0.000
12	A	17	THR	0	-0.043	-0.019	14.129	-0.073	-0.073	0.000	0.000	0.000	0.000
13	A	18	ILE	0	-0.006	-0.026	15.964	-0.041	-0.041	0.000	0.000	0.000	0.000
14	A	19	VAL	0	-0.025	-0.004	17.816	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	20	ASN	0	-0.021	-0.009	19.179	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.013	0.014	20.753	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	22	ALA	0	0.008	-0.015	22.268	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	23	HIS	0	-0.030	0.002	24.018	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-0.804	-0.943	25.641	0.114	0.114	0.000	0.000	0.000	0.000
20	A	25	LEU	0	0.032	0.051	25.816	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	26	HIS	0	-0.038	0.012	28.809	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	27	GLU	-1	-0.938	-0.980	30.668	0.122	0.122	0.000	0.000	0.000	0.000
23	A	28	THR	0	-0.077	-0.075	31.218	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	29	LEU	0	-0.065	-0.044	33.873	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	30	GLY	0	-0.033	0.000	36.303	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	31	LEU	0	-0.022	0.003	35.512	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	32	PRO	0	-0.059	-0.015	38.844	0.001	0.001	0.000	0.000	0.000	0.000
28	A	33	THR	0	0.005	0.020	41.977	0.000	0.000	0.000	0.000	0.000	0.000
29	A	34	PRO	0	0.005	-0.017	40.804	0.001	0.001	0.000	0.000	0.000	0.000
30	A	35	ASP	-1	-0.936	-0.968	40.705	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	36	GLU	-1	-0.874	-0.959	38.942	0.009	0.009	0.000	0.000	0.000	0.000
32	A	37	ALA	0	0.067	0.017	36.236	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	38	LEU	0	0.002	0.013	35.435	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	39	ASN	0	-0.033	-0.022	36.047	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	40	LEU	0	0.051	0.039	31.592	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	41	LEU	0	0.022	-0.010	30.623	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	42	THR	0	-0.017	-0.006	30.983	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.973	-0.971	31.314	-0.067	-0.067	0.000	0.000	0.000	0.000
39	A	44	GLN	0	0.026	-0.003	27.538	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	45	ALA	0	0.012	0.004	26.877	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	46	ASN	0	0.015	-0.018	26.910	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	47	ALA	0	-0.015	0.004	26.127	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	48	PHE	0	0.001	-0.003	19.675	-0.038	-0.038	0.000	0.000	0.000	0.000
44	A	49	LYS	1	0.836	0.923	22.410	0.053	0.053	0.000	0.000	0.000	0.000
45	A	50	THR	0	-0.022	-0.019	23.619	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.957	0.986	19.688	0.310	0.310	0.000	0.000	0.000	0.000
47	A	52	ILE	0	0.017	0.011	17.538	-0.067	-0.067	0.000	0.000	0.000	0.000
48	A	53	ALA	0	0.033	0.008	19.437	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	54	GLU	-1	-0.932	-0.970	19.356	-0.442	-0.442	0.000	0.000	0.000	0.000
50	A	55	VAL	0	-0.012	0.004	14.585	-0.073	-0.073	0.000	0.000	0.000	0.000
51	A	56	THR	0	0.018	0.015	16.995	-0.057	-0.057	0.000	0.000	0.000	0.000
52	A	57	THR	0	-0.024	-0.019	18.741	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	58	SER	0	-0.089	-0.045	16.268	-0.056	-0.056	0.000	0.000	0.000	0.000
54	A	59	LEU	0	0.057	0.017	12.300	-0.075	-0.075	0.000	0.000	0.000	0.000
55	A	60	LYS	1	0.906	0.947	16.035	0.317	0.317	0.000	0.000	0.000	0.000
56	A	61	GLN	0	-0.033	-0.005	18.645	0.011	0.011	0.000	0.000	0.000	0.000
57	A	62	GLU	-1	-0.803	-0.906	13.347	-1.278	-1.278	0.000	0.000	0.000	0.000
58	A	63	ALA	0	-0.054	-0.027	16.811	0.008	0.008	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.914	-0.958	17.966	-0.358	-0.358	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.851	0.941	16.265	0.980	0.980	0.000	0.000	0.000	0.000
61	A	66	HIS	1	0.756	0.895	14.819	0.953	0.953	0.000	0.000	0.000	0.000
62	A	67	GLN	0	0.097	0.040	18.632	0.017	0.017	0.000	0.000	0.000	0.000
63	A	68	GLY	0	-0.032	-0.013	19.322	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	69	SER	0	0.089	0.026	19.343	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	70	VAL	0	-0.008	0.007	13.647	0.025	0.025	0.000	0.000	0.000	0.000
66	A	71	ALA	0	0.063	0.037	16.393	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	72	GLU	-1	-0.904	-0.952	18.291	-0.177	-0.177	0.000	0.000	0.000	0.000
68	A	73	GLN	0	-0.051	-0.045	16.696	0.053	0.053	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.014	0.012	13.252	0.027	0.027	0.000	0.000	0.000	0.000
70	A	75	ASN	0	-0.001	-0.011	16.056	0.030	0.030	0.000	0.000	0.000	0.000
71	A	76	ALA	0	-0.028	-0.013	19.272	0.020	0.020	0.000	0.000	0.000	0.000
72	A	77	PHE	0	0.032	0.012	12.860	0.025	0.025	0.000	0.000	0.000	0.000
73	A	78	ALA	0	0.027	0.029	17.491	0.020	0.020	0.000	0.000	0.000	0.000
74	A	79	ARG	1	0.917	0.943	18.351	0.246	0.246	0.000	0.000	0.000	0.000
75	A	80	ASN	0	-0.053	-0.037	19.901	0.042	0.042	0.000	0.000	0.000	0.000
76	A	81	LEU	0	0.049	0.040	15.416	0.017	0.017	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.040	-0.023	19.744	0.007	0.007	0.000	0.000	0.000	0.000
78	A	83	ASN	0	-0.021	-0.024	22.790	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	84	SER	0	-0.071	-0.016	21.787	0.021	0.021	0.000	0.000	0.000	0.000
80	A	85	ILE	0	0.005	-0.004	22.191	0.013	0.013	0.000	0.000	0.000	0.000
81	A	86	HIS	0	0.008	0.011	25.018	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	87	ASP	-1	-0.930	-0.961	27.917	-0.056	-0.056	0.000	0.000	0.000	0.000
83	A	88	ALA	0	0.027	0.009	27.623	0.011	0.011	0.000	0.000	0.000	0.000
84	A	89	ALA	0	-0.028	-0.009	29.625	0.008	0.008	0.000	0.000	0.000	0.000
85	A	90	THR	0	-0.085	-0.038	32.080	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	91	SER	0	0.015	0.005	34.828	0.000	0.000	0.000	0.000	0.000	0.000
87	A	92	LEU	0	0.027	0.009	36.807	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	93	ASN	0	-0.030	-0.004	38.937	0.004	0.004	0.000	0.000	0.000	0.000
89	A	94	LEU	0	0.066	0.034	36.217	0.000	0.000	0.000	0.000	0.000	0.000
90	A	95	GLN	0	0.003	0.001	35.836	0.007	0.007	0.000	0.000	0.000	0.000
91	A	96	ASP	-1	-0.854	-0.933	35.170	0.033	0.033	0.000	0.000	0.000	0.000
92	A	97	GLN	0	-0.040	-0.008	32.462	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	98	LEU	0	0.044	0.014	31.096	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	99	ASN	0	-0.013	-0.001	30.222	0.015	0.015	0.000	0.000	0.000	0.000
95	A	100	SER	0	-0.016	-0.019	29.507	0.007	0.007	0.000	0.000	0.000	0.000
96	A	101	LEU	0	0.037	0.019	25.723	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	102	GLN	0	0.009	0.006	25.664	0.007	0.007	0.000	0.000	0.000	0.000
98	A	103	SER	0	-0.054	0.011	24.796	0.022	0.022	0.000	0.000	0.000	0.000
99	A	104	ALA	0	0.028	0.020	23.910	0.008	0.008	0.000	0.000	0.000	0.000
100	A	105	LEU	0	-0.020	-0.020	20.907	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	106	THR	0	0.000	-0.026	19.896	0.025	0.025	0.000	0.000	0.000	0.000
102	A	107	ASN	0	-0.015	-0.013	19.655	0.048	0.048	0.000	0.000	0.000	0.000
103	A	108	VAL	0	-0.030	-0.010	16.712	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	109	GLY	0	0.041	0.019	15.332	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	110	HIS	0	-0.025	-0.015	14.540	0.040	0.040	0.000	0.000	0.000	0.000
106	A	111	GLN	0	0.059	0.020	15.549	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	112	TRP	0	-0.008	0.003	9.071	-0.042	-0.042	0.000	0.000	0.000	0.000
108	A	113	GLN	0	0.017	-0.001	10.906	0.032	0.032	0.000	0.000	0.000	0.000
109	A	114	ASP	-1	-0.910	-0.952	11.306	0.384	0.384	0.000	0.000	0.000	0.000
110	A	115	ILE	0	-0.062	-0.035	10.096	0.093	0.093	0.000	0.000	0.000	0.000
111	A	116	ALA	0	0.010	0.016	7.198	0.030	0.030	0.000	0.000	0.000	0.000
112	A	117	THR	0	0.014	0.011	8.132	0.523	0.523	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.918	0.959	10.187	-0.115	-0.115	0.000	0.000	0.000	0.000
114	A	119	THR	0	-0.116	-0.069	7.434	0.156	0.156	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.001	-0.009	4.842	0.687	0.758	-0.001	-0.002	-0.068	0.000
116	A	121	ALA	0	-0.018	0.008	8.428	-0.134	-0.134	0.000	0.000	0.000	0.000
117	A	122	SER	0	-0.068	-0.024	11.295	-0.182	-0.182	0.000	0.000	0.000	0.000
118	A	123	ALA	0	0.078	0.027	11.655	0.015	0.015	0.000	0.000	0.000	0.000
119	A	124	GLN	0	-0.064	-0.020	13.618	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	125	GLU	-1	-0.874	-0.947	9.186	-0.347	-0.347	0.000	0.000	0.000	0.000
121	A	126	ALA	0	-0.039	-0.022	11.865	-0.214	-0.214	0.000	0.000	0.000	0.000
122	A	127	TRP	0	0.053	0.011	9.389	-0.077	-0.077	0.000	0.000	0.000	0.000
123	A	128	ALA	0	0.012	0.014	8.207	-0.317	-0.317	0.000	0.000	0.000	0.000
124	A	129	PRO	0	-0.051	-0.039	9.095	-0.581	-0.581	0.000	0.000	0.000	0.000
125	A	130	VAL	0	-0.010	0.012	10.024	-0.033	-0.033	0.000	0.000	0.000	0.000
126	A	131	GLN	0	0.021	0.010	2.749	-8.824	-6.415	0.644	-1.263	-1.790	-0.016
127	A	132	SER	0	0.026	0.003	6.083	-1.164	-1.164	0.000	0.000	0.000	0.000
128	A	133	ALA	0	0.052	0.041	7.050	0.098	0.098	0.000	0.000	0.000	0.000
129	A	134	LEU	0	-0.021	-0.011	7.212	0.291	0.291	0.000	0.000	0.000	0.000
130	A	135	GLN	0	0.029	0.010	2.962	-6.713	-4.660	0.442	-1.088	-1.407	-0.005
131	A	136	GLU	-1	-0.926	-0.964	6.469	-0.991	-0.991	0.000	0.000	0.000	0.000
132	A	137	ALA	0	-0.022	-0.012	9.421	0.465	0.465	0.000	0.000	0.000	0.000
133	A	138	ALA	0	-0.004	0.005	8.022	0.335	0.335	0.000	0.000	0.000	0.000
134	A	139	GLU	-1	-0.909	-0.958	6.975	-1.452	-1.452	0.000	0.000	0.000	0.000
135	A	140	LYS	1	0.925	0.957	11.074	0.967	0.967	0.000	0.000	0.000	0.000
136	A	141	THR	0	-0.052	-0.036	13.464	0.132	0.132	0.000	0.000	0.000	0.000
137	A	142	LYS	1	0.921	0.957	10.935	-0.403	-0.403	0.000	0.000	0.000	0.000
138	A	143	GLU	-1	-0.905	-0.950	14.458	-0.058	-0.058	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.055	-0.012	16.743	0.042	0.042	0.000	0.000	0.000	0.000
140	A	145	ALA	0	0.036	0.004	17.418	0.029	0.029	0.000	0.000	0.000	0.000
141	A	146	ALA	0	0.030	0.016	17.617	0.036	0.036	0.000	0.000	0.000	0.000
142	A	147	ASN	0	-0.009	-0.008	19.545	0.034	0.034	0.000	0.000	0.000	0.000
143	A	148	LEU	0	-0.021	0.005	22.304	0.009	0.009	0.000	0.000	0.000	0.000
144	A	149	GLN	0	0.011	-0.002	20.993	0.016	0.016	0.000	0.000	0.000	0.000
145	A	150	ASN	0	-0.006	-0.006	22.097	0.030	0.030	0.000	0.000	0.000	0.000
146	A	151	SER	0	-0.046	-0.026	25.237	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	152	ILE	0	-0.071	-0.039	26.640	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	153	GLN	0	0.054	0.041	24.828	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.026	-0.038	29.189	0.003	0.003	0.000	0.000	0.000	0.000
150	A	155	ALA	0	-0.097	-0.027	31.143	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	156	VAL	0	0.037	0.015	32.488	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	157	GLN	0	-0.020	0.014	29.999	0.016	0.016	0.000	0.000	0.000	0.000
153	A	158	LYS	1	0.881	0.948	35.066	-0.024	-0.024	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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