FMO DATABASE

FMODB ID: 9YJ12

Calculation Name: 1AEP-A-Xray307

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: 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	155
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1351655.668378
FMO2-HF: Nuclear repulsion	1294384.036235
FMO2-HF: Total energy	-57271.632143
FMO2-MP2: Total energy	-57442.888142

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:5:ACE )

Summations of interaction energy for fragment #1(A:5: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.
1.877	4.022	0.246	-0.901	-1.491	-0.003

Interaction energy analysis for fragmet #1(A:5:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.001

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	7	ILE	0	0.057	0.045	3.819	0.864	1.836	-0.007	-0.445	-0.521	-0.001
4	A	8	ALA	0	-0.019	-0.003	2.988	-0.132	0.139	0.113	-0.134	-0.250	0.000
5	A	9	GLU	-1	-0.871	-0.941	4.528	-0.759	-0.700	0.000	-0.013	-0.046	0.000
6	A	10	ALA	0	0.037	0.029	6.337	0.306	0.306	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.004	-0.021	8.290	0.138	0.138	0.000	0.000	0.000	0.000
8	A	12	GLN	0	-0.038	-0.019	8.268	0.124	0.124	0.000	0.000	0.000	0.000
9	A	13	GLN	0	-0.002	0.003	10.218	0.111	0.111	0.000	0.000	0.000	0.000
10	A	14	LEU	0	-0.030	0.000	12.307	0.034	0.034	0.000	0.000	0.000	0.000
11	A	15	ASN	0	-0.020	-0.013	13.464	0.018	0.018	0.000	0.000	0.000	0.000
12	A	16	HIS	0	0.046	0.039	14.730	0.018	0.018	0.000	0.000	0.000	0.000
13	A	17	THR	0	-0.043	-0.019	16.507	0.004	0.004	0.000	0.000	0.000	0.000
14	A	18	ILE	0	-0.008	-0.027	17.772	0.010	0.010	0.000	0.000	0.000	0.000
15	A	19	VAL	0	-0.023	-0.003	18.878	0.008	0.008	0.000	0.000	0.000	0.000
16	A	20	ASN	0	-0.020	-0.009	20.939	0.014	0.014	0.000	0.000	0.000	0.000
17	A	21	ALA	0	0.013	0.014	22.667	0.004	0.004	0.000	0.000	0.000	0.000
18	A	22	ALA	0	0.009	-0.014	23.870	0.004	0.004	0.000	0.000	0.000	0.000
19	A	23	HIS	0	-0.032	0.001	25.434	0.006	0.006	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.805	-0.943	27.353	-0.038	-0.038	0.000	0.000	0.000	0.000
21	A	25	LEU	0	0.032	0.051	27.506	0.001	0.001	0.000	0.000	0.000	0.000
22	A	26	HIS	0	-0.038	0.012	30.127	0.003	0.003	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.937	-0.980	32.434	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	28	THR	0	-0.073	-0.074	33.315	0.000	0.000	0.000	0.000	0.000	0.000
25	A	29	LEU	0	-0.071	-0.045	35.836	0.001	0.001	0.000	0.000	0.000	0.000
26	A	30	GLY	0	-0.034	-0.001	38.200	0.001	0.001	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.021	0.004	37.931	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	32	PRO	0	-0.058	-0.014	41.063	0.002	0.002	0.000	0.000	0.000	0.000
29	A	33	THR	0	0.004	0.019	44.313	0.002	0.002	0.000	0.000	0.000	0.000
30	A	34	PRO	0	0.004	-0.017	42.760	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	35	ASP	-1	-0.937	-0.969	42.697	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	36	GLU	-1	-0.871	-0.957	41.512	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	37	ALA	0	0.068	0.017	38.340	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	38	LEU	0	0.002	0.012	37.704	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	39	ASN	0	-0.034	-0.022	38.283	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	40	LEU	0	0.054	0.039	34.273	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	41	LEU	0	0.021	-0.011	32.840	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	42	THR	0	-0.016	-0.005	33.331	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.973	-0.970	34.317	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	44	GLN	0	0.023	-0.004	30.268	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	45	ALA	0	0.015	0.004	29.609	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	46	ASN	0	0.012	-0.019	29.735	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	47	ALA	0	-0.011	0.005	29.637	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	48	PHE	0	-0.003	-0.005	21.854	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	49	LYS	1	0.838	0.923	25.695	0.017	0.017	0.000	0.000	0.000	0.000
46	A	50	THR	0	-0.022	-0.019	26.860	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	51	LYS	1	0.956	0.985	23.502	0.090	0.090	0.000	0.000	0.000	0.000
48	A	52	ILE	0	0.015	0.011	20.495	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	53	ALA	0	0.036	0.009	22.644	0.001	0.001	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.928	-0.969	23.435	-0.087	-0.087	0.000	0.000	0.000	0.000
51	A	55	VAL	0	-0.015	0.003	18.080	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	56	THR	0	0.022	0.017	20.524	0.004	0.004	0.000	0.000	0.000	0.000
53	A	57	THR	0	-0.028	-0.020	21.843	0.008	0.008	0.000	0.000	0.000	0.000
54	A	58	SER	0	-0.086	-0.044	20.288	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	59	LEU	0	0.054	0.015	15.626	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	60	LYS	1	0.900	0.945	19.291	0.033	0.033	0.000	0.000	0.000	0.000
57	A	61	GLN	0	-0.027	-0.003	22.264	0.006	0.006	0.000	0.000	0.000	0.000
58	A	62	GLU	-1	-0.803	-0.906	16.601	-0.122	-0.122	0.000	0.000	0.000	0.000
59	A	63	ALA	0	-0.054	-0.027	19.437	0.006	0.006	0.000	0.000	0.000	0.000
60	A	64	GLU	-1	-0.916	-0.958	20.317	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	65	LYS	1	0.853	0.942	20.394	0.102	0.102	0.000	0.000	0.000	0.000
62	A	66	HIS	1	0.753	0.894	17.730	0.070	0.070	0.000	0.000	0.000	0.000
63	A	67	GLN	0	0.100	0.041	20.335	0.002	0.002	0.000	0.000	0.000	0.000
64	A	68	GLY	0	-0.032	-0.014	19.949	0.006	0.006	0.000	0.000	0.000	0.000
65	A	69	SER	0	0.087	0.025	18.678	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	70	VAL	0	-0.009	0.007	14.363	0.003	0.003	0.000	0.000	0.000	0.000
67	A	71	ALA	0	0.066	0.039	16.853	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.903	-0.952	19.525	0.044	0.044	0.000	0.000	0.000	0.000
69	A	73	GLN	0	-0.052	-0.045	16.376	0.005	0.005	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.012	0.012	15.094	0.002	0.002	0.000	0.000	0.000	0.000
71	A	75	ASN	0	-0.007	-0.012	17.491	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	76	ALA	0	-0.021	-0.011	19.930	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	77	PHE	0	0.028	0.011	15.157	0.001	0.001	0.000	0.000	0.000	0.000
74	A	78	ALA	0	0.032	0.031	18.752	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.915	0.942	20.500	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	80	ASN	0	-0.054	-0.039	20.978	0.002	0.002	0.000	0.000	0.000	0.000
77	A	81	LEU	0	0.052	0.041	17.813	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	82	ASN	0	-0.046	-0.023	21.622	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	83	ASN	0	-0.017	-0.022	25.041	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	84	SER	0	-0.074	-0.017	23.224	0.001	0.001	0.000	0.000	0.000	0.000
81	A	85	ILE	0	0.008	-0.003	24.720	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	86	HIS	0	0.004	0.010	27.154	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.930	-0.960	30.237	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.024	0.008	29.562	0.002	0.002	0.000	0.000	0.000	0.000
85	A	89	ALA	0	-0.030	-0.010	31.626	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	90	THR	0	-0.079	-0.035	34.384	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	91	SER	0	0.014	0.004	36.611	0.001	0.001	0.000	0.000	0.000	0.000
88	A	92	LEU	0	0.027	0.010	38.499	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	93	ASN	0	-0.030	-0.005	40.563	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.068	0.034	38.055	0.000	0.000	0.000	0.000	0.000	0.000
91	A	95	GLN	0	0.003	0.002	37.344	0.001	0.001	0.000	0.000	0.000	0.000
92	A	96	ASP	-1	-0.856	-0.934	36.357	0.002	0.002	0.000	0.000	0.000	0.000
93	A	97	GLN	0	-0.039	-0.007	34.434	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	98	LEU	0	0.045	0.015	32.438	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	99	ASN	0	-0.012	-0.001	31.510	0.000	0.000	0.000	0.000	0.000	0.000
96	A	100	SER	0	-0.014	-0.018	30.587	0.002	0.002	0.000	0.000	0.000	0.000
97	A	101	LEU	0	0.035	0.018	27.557	0.000	0.000	0.000	0.000	0.000	0.000
98	A	102	GLN	0	0.007	0.006	27.060	0.003	0.003	0.000	0.000	0.000	0.000
99	A	103	SER	0	-0.051	0.012	25.858	0.005	0.005	0.000	0.000	0.000	0.000
100	A	104	ALA	0	0.030	0.022	24.942	0.003	0.003	0.000	0.000	0.000	0.000
101	A	105	LEU	0	-0.021	-0.021	22.792	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	106	THR	0	-0.001	-0.027	21.151	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	107	ASN	0	-0.015	-0.014	20.542	0.016	0.016	0.000	0.000	0.000	0.000
104	A	108	VAL	0	-0.029	-0.009	18.531	0.006	0.006	0.000	0.000	0.000	0.000
105	A	109	GLY	0	0.041	0.019	16.506	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	110	HIS	0	-0.025	-0.015	15.426	0.011	0.011	0.000	0.000	0.000	0.000
107	A	111	GLN	0	0.059	0.020	16.076	0.016	0.016	0.000	0.000	0.000	0.000
108	A	112	TRP	0	-0.009	0.002	11.410	0.005	0.005	0.000	0.000	0.000	0.000
109	A	113	GLN	0	0.017	-0.001	11.452	0.030	0.030	0.000	0.000	0.000	0.000
110	A	114	ASP	-1	-0.908	-0.951	11.511	0.229	0.229	0.000	0.000	0.000	0.000
111	A	115	ILE	0	-0.063	-0.034	10.866	0.065	0.065	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.009	0.015	7.667	0.026	0.026	0.000	0.000	0.000	0.000
113	A	117	THR	0	0.013	0.010	7.448	0.266	0.266	0.000	0.000	0.000	0.000
114	A	118	LYS	1	0.920	0.959	9.409	-0.084	-0.084	0.000	0.000	0.000	0.000
115	A	119	THR	0	-0.118	-0.069	6.736	0.031	0.031	0.000	0.000	0.000	0.000
116	A	120	GLN	0	-0.004	-0.012	3.265	1.421	2.264	0.140	-0.309	-0.674	-0.002
117	A	121	ALA	0	-0.015	0.009	6.542	0.044	0.044	0.000	0.000	0.000	0.000
118	A	122	SER	0	-0.064	-0.020	9.333	-0.119	-0.119	0.000	0.000	0.000	0.000
119	A	123	ALA	0	0.077	0.027	9.647	0.040	0.040	0.000	0.000	0.000	0.000
120	A	124	GLN	0	-0.064	-0.020	11.485	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	125	GLU	-1	-0.874	-0.947	7.909	0.187	0.187	0.000	0.000	0.000	0.000
122	A	126	ALA	0	-0.039	-0.022	10.426	-0.079	-0.079	0.000	0.000	0.000	0.000
123	A	127	TRP	0	0.050	0.008	9.063	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	128	ALA	0	0.013	0.014	9.001	-0.072	-0.072	0.000	0.000	0.000	0.000
125	A	129	PRO	0	-0.051	-0.037	9.995	-0.085	-0.085	0.000	0.000	0.000	0.000
126	A	130	VAL	0	-0.009	0.012	12.010	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	131	GLN	0	0.021	0.010	6.646	-0.360	-0.360	0.000	0.000	0.000	0.000
128	A	132	SER	0	0.028	0.004	9.830	-0.092	-0.092	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.053	0.041	12.101	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	134	LEU	0	-0.022	-0.012	9.889	0.018	0.018	0.000	0.000	0.000	0.000
131	A	135	GLN	0	0.027	0.010	7.987	-0.149	-0.149	0.000	0.000	0.000	0.000
132	A	136	GLU	-1	-0.925	-0.964	10.927	-0.199	-0.199	0.000	0.000	0.000	0.000
133	A	137	ALA	0	-0.020	-0.010	14.525	0.031	0.031	0.000	0.000	0.000	0.000
134	A	138	ALA	0	-0.005	0.004	11.668	0.035	0.035	0.000	0.000	0.000	0.000
135	A	139	GLU	-1	-0.905	-0.957	12.652	-0.479	-0.479	0.000	0.000	0.000	0.000
136	A	140	LYS	1	0.922	0.956	15.274	0.176	0.176	0.000	0.000	0.000	0.000
137	A	141	THR	0	-0.048	-0.035	16.535	0.032	0.032	0.000	0.000	0.000	0.000
138	A	142	LYS	1	0.914	0.954	14.233	0.284	0.284	0.000	0.000	0.000	0.000
139	A	143	GLU	-1	-0.902	-0.949	17.437	-0.138	-0.138	0.000	0.000	0.000	0.000
140	A	144	ALA	0	-0.054	-0.012	20.518	0.017	0.017	0.000	0.000	0.000	0.000
141	A	145	ALA	0	0.037	0.003	19.992	0.012	0.012	0.000	0.000	0.000	0.000
142	A	146	ALA	0	0.030	0.016	20.819	0.009	0.009	0.000	0.000	0.000	0.000
143	A	147	ASN	0	-0.009	-0.008	22.543	0.008	0.008	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.020	0.005	25.322	0.007	0.007	0.000	0.000	0.000	0.000
145	A	149	GLN	0	0.009	-0.002	23.443	0.000	0.000	0.000	0.000	0.000	0.000
146	A	150	ASN	0	-0.001	-0.005	25.878	0.006	0.006	0.000	0.000	0.000	0.000
147	A	151	SER	0	-0.051	-0.029	28.365	0.005	0.005	0.000	0.000	0.000	0.000
148	A	152	ILE	0	-0.069	-0.039	29.096	0.004	0.004	0.000	0.000	0.000	0.000
149	A	153	GLN	0	0.055	0.042	27.594	0.004	0.004	0.000	0.000	0.000	0.000
150	A	154	SER	0	-0.026	-0.037	31.850	0.003	0.003	0.000	0.000	0.000	0.000
151	A	155	ALA	0	-0.092	-0.035	34.245	0.002	0.002	0.000	0.000	0.000	0.000
152	A	156	VAL	0	0.043	0.021	34.922	0.003	0.003	0.000	0.000	0.000	0.000
153	A	157	GLN	0	-0.030	0.005	33.208	0.003	0.003	0.000	0.000	0.000	0.000
154	A	158	LYS	1	0.852	0.908	37.855	0.029	0.029	0.000	0.000	0.000	0.000
155	A	159	NME	0	0.022	0.047	38.803	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ACE )