FMO DATABASE

FMODB ID: 8J3ZY

Calculation Name: 3EP1-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EP1

Chain ID: A

ChEMBL ID:

UniProt ID: D0VX04

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:

Apendix: None

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	168
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1670015.253155
FMO2-HF: Nuclear repulsion	1604055.566603
FMO2-HF: Total energy	-65959.686552
FMO2-MP2: Total energy	-66146.684573

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:74:LEU )

Summations of interaction energy for fragment #1(A:74:LEU )

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.
-20.046	-13.518	1.372	-3.564	-4.336	0.011

Interaction energy analysis for fragmet #1(A:74:LEU )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.016

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	76	ASP	-1	-0.923	-0.932	2.619	-5.327	-0.402	0.086	-2.310	-2.701	-0.006
4	A	77	SER	0	-0.047	-0.030	4.596	1.398	1.454	0.000	-0.009	-0.047	0.000
5	A	78	ILE	0	-0.037	-0.012	7.577	0.153	0.153	0.000	0.000	0.000	0.000
6	A	79	VAL	0	0.016	-0.002	9.442	-0.247	-0.247	0.000	0.000	0.000	0.000
7	A	80	PRO	0	0.032	0.028	11.753	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	81	ARG	1	0.858	0.896	15.187	-0.292	-0.292	0.000	0.000	0.000	0.000
9	A	82	GLN	0	-0.025	-0.015	18.452	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	83	GLN	0	-0.014	-0.011	12.144	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	84	TRP	0	0.028	0.027	16.019	-0.046	-0.046	0.000	0.000	0.000	0.000
12	A	85	ALA	0	-0.048	-0.018	18.493	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	86	ALA	0	0.010	0.021	20.813	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	87	ILE	0	-0.048	-0.019	22.721	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	88	GLU	-1	-0.945	-0.971	25.706	0.132	0.132	0.000	0.000	0.000	0.000
16	A	89	PRO	0	0.001	-0.010	25.354	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	90	ARG	1	0.861	0.950	27.978	-0.128	-0.128	0.000	0.000	0.000	0.000
18	A	91	ARG	1	0.876	0.947	30.683	-0.125	-0.125	0.000	0.000	0.000	0.000
19	A	92	GLN	0	0.034	0.015	25.285	0.005	0.005	0.000	0.000	0.000	0.000
20	A	93	ILE	0	-0.025	-0.002	28.740	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	94	LYS	1	0.993	0.987	27.096	-0.144	-0.144	0.000	0.000	0.000	0.000
22	A	95	MET	0	-0.021	0.011	24.344	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	96	ASN	0	-0.062	-0.028	27.069	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	97	GLY	0	0.009	0.005	27.228	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	98	ARG	1	0.942	0.979	21.941	-0.196	-0.196	0.000	0.000	0.000	0.000
26	A	99	ALA	0	0.014	0.027	21.191	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	100	ASP	-1	-0.942	-0.981	21.896	0.226	0.226	0.000	0.000	0.000	0.000
28	A	101	GLU	-1	-0.787	-0.867	22.224	0.197	0.197	0.000	0.000	0.000	0.000
29	A	102	ILE	0	0.039	0.020	16.908	0.009	0.009	0.000	0.000	0.000	0.000
30	A	103	PHE	0	-0.040	-0.020	20.258	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	104	LEU	0	0.019	0.011	15.837	0.025	0.025	0.000	0.000	0.000	0.000
32	A	105	TRP	0	-0.013	-0.018	19.601	-0.054	-0.054	0.000	0.000	0.000	0.000
33	A	106	GLN	0	0.034	0.037	19.443	0.039	0.039	0.000	0.000	0.000	0.000
34	A	107	THR	0	-0.037	-0.047	19.318	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	108	GLY	0	0.042	0.043	21.716	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	109	PRO	0	-0.011	-0.003	23.001	0.003	0.003	0.000	0.000	0.000	0.000
37	A	110	ASP	-1	-0.938	-0.975	24.903	0.120	0.120	0.000	0.000	0.000	0.000
38	A	111	THR	0	0.052	0.003	20.323	0.009	0.009	0.000	0.000	0.000	0.000
39	A	112	CYS	0	-0.078	-0.043	23.247	0.001	0.001	0.000	0.000	0.000	0.000
40	A	113	SER	0	-0.024	0.005	24.604	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	114	LEU	0	0.006	-0.003	25.967	0.009	0.009	0.000	0.000	0.000	0.000
42	A	115	MET	0	-0.036	-0.020	24.692	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	116	GLY	0	-0.015	-0.006	27.654	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	117	NME	0	-0.002	0.012	25.519	0.001	0.001	0.000	0.000	0.000	0.000
45	A	123	ACE	0	0.002	-0.014	19.377	0.003	0.003	0.000	0.000	0.000	0.000
46	A	124	GLY	0	0.012	-0.005	19.298	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	131	CYS	0	-0.073	0.021	15.410	0.009	0.009	0.000	0.000	0.000	0.000
48	A	126	LEU	0	0.037	-0.016	17.662	0.007	0.007	0.000	0.000	0.000	0.000
49	A	127	GLN	0	-0.161	-0.071	12.977	0.044	0.044	0.000	0.000	0.000	0.000
50	A	128	ASP	-1	-0.825	-0.893	12.615	-0.118	-0.118	0.000	0.000	0.000	0.000
51	A	129	SER	0	-0.025	-0.042	14.027	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	130	SER	0	0.018	0.004	14.242	0.002	0.002	0.000	0.000	0.000	0.000
53	A	132	THR	0	0.041	-0.008	13.918	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	133	GLU	-1	-0.899	-0.940	14.370	0.232	0.232	0.000	0.000	0.000	0.000
55	A	134	GLN	0	-0.043	-0.030	17.047	0.000	0.000	0.000	0.000	0.000	0.000
56	A	135	ILE	0	0.002	0.007	18.906	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	136	VAL	0	0.014	0.015	16.095	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	137	LYS	1	0.876	0.931	19.506	-0.146	-0.146	0.000	0.000	0.000	0.000
59	A	138	ALA	0	-0.003	0.000	22.289	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	139	LEU	0	-0.012	-0.009	20.185	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	140	GLN	0	0.008	0.002	23.212	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	141	ASP	-1	-0.895	-0.946	24.824	0.116	0.116	0.000	0.000	0.000	0.000
63	A	142	ALA	0	-0.115	-0.072	27.293	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	143	ASP	-1	-0.699	-0.843	25.247	0.197	0.197	0.000	0.000	0.000	0.000
65	A	144	PHE	0	-0.066	-0.023	27.499	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	145	LYS	1	0.854	0.932	30.267	-0.121	-0.121	0.000	0.000	0.000	0.000
67	A	146	GLU	-1	-0.948	-0.959	30.547	0.128	0.128	0.000	0.000	0.000	0.000
68	A	147	GLY	0	-0.064	-0.032	33.427	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	148	ASN	0	-0.073	-0.034	29.011	0.002	0.002	0.000	0.000	0.000	0.000
70	A	149	ASP	-1	-0.865	-0.965	29.448	0.133	0.133	0.000	0.000	0.000	0.000
71	A	150	ASP	-1	-0.750	-0.879	24.091	0.226	0.226	0.000	0.000	0.000	0.000
72	A	151	ILE	0	0.011	0.020	20.162	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	152	LYS	1	0.885	0.947	23.974	-0.165	-0.165	0.000	0.000	0.000	0.000
74	A	153	TYR	0	-0.027	-0.011	19.390	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	154	ASN	0	0.011	0.019	18.521	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	155	PHE	0	0.028	0.011	13.505	0.042	0.042	0.000	0.000	0.000	0.000
77	A	156	LEU	0	-0.003	0.003	14.295	-0.072	-0.072	0.000	0.000	0.000	0.000
78	A	157	ILE	0	0.003	0.017	9.305	0.120	0.120	0.000	0.000	0.000	0.000
79	A	158	ASP	-1	-0.725	-0.861	10.228	0.381	0.381	0.000	0.000	0.000	0.000
80	A	159	GLN	0	-0.012	-0.027	10.569	0.091	0.091	0.000	0.000	0.000	0.000
81	A	160	ASP	-1	-0.824	-0.862	9.050	-0.060	-0.060	0.000	0.000	0.000	0.000
82	A	161	GLY	0	-0.045	-0.015	5.936	-0.152	-0.152	0.000	0.000	0.000	0.000
83	A	162	VAL	0	-0.011	0.002	5.939	1.055	1.055	0.000	0.000	0.000	0.000
84	A	163	ILE	0	-0.034	-0.017	7.235	-0.122	-0.122	0.000	0.000	0.000	0.000
85	A	164	TYR	0	0.003	-0.016	9.539	-0.101	-0.101	0.000	0.000	0.000	0.000
86	A	165	GLU	-1	-0.884	-0.959	12.827	0.412	0.412	0.000	0.000	0.000	0.000
87	A	166	GLY	0	0.006	0.014	15.214	-0.068	-0.068	0.000	0.000	0.000	0.000
88	A	167	ARG	1	0.714	0.797	18.576	-0.248	-0.248	0.000	0.000	0.000	0.000
89	A	168	GLY	0	0.040	0.034	17.374	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	169	TRP	0	0.017	0.000	13.370	-0.044	-0.044	0.000	0.000	0.000	0.000
91	A	170	GLY	0	0.069	0.036	19.029	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	171	VAL	0	-0.046	-0.021	22.405	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	172	VAL	0	-0.020	0.002	23.569	0.020	0.020	0.000	0.000	0.000	0.000
94	A	173	GLY	0	0.051	0.015	24.342	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	174	GLN	0	-0.049	-0.008	25.242	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	175	HIS	0	0.032	0.021	23.449	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	176	THR	0	0.001	0.008	24.900	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	177	LYS	1	0.992	0.987	27.707	-0.143	-0.143	0.000	0.000	0.000	0.000
99	A	178	GLY	0	-0.006	-0.004	31.415	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	179	ARG	1	0.789	0.879	28.314	-0.183	-0.183	0.000	0.000	0.000	0.000
101	A	180	ASP	-1	-0.788	-0.892	26.753	0.213	0.213	0.000	0.000	0.000	0.000
102	A	181	SER	0	-0.043	-0.022	26.735	0.011	0.011	0.000	0.000	0.000	0.000
103	A	182	HIS	0	0.018	0.007	26.651	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	183	SER	0	-0.003	-0.007	23.418	0.012	0.012	0.000	0.000	0.000	0.000
105	A	184	ILE	0	0.020	0.007	17.259	0.003	0.003	0.000	0.000	0.000	0.000
106	A	185	GLY	0	-0.023	-0.011	20.377	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	186	VAL	0	-0.004	-0.014	14.251	0.032	0.032	0.000	0.000	0.000	0.000
108	A	187	ALA	0	0.001	0.000	17.202	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	188	VAL	0	-0.041	-0.020	14.297	0.071	0.071	0.000	0.000	0.000	0.000
110	A	189	ILE	0	0.027	-0.019	14.761	-0.068	-0.068	0.000	0.000	0.000	0.000
111	A	190	GLY	0	0.015	0.010	16.518	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	191	ASP	-1	-0.909	-0.914	19.112	0.128	0.128	0.000	0.000	0.000	0.000
113	A	192	PHE	0	-0.007	-0.008	15.978	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	193	GLY	0	-0.009	-0.005	21.195	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	194	LYS	1	0.911	0.949	24.261	-0.064	-0.064	0.000	0.000	0.000	0.000
116	A	195	LYS	1	0.932	0.955	20.321	-0.096	-0.096	0.000	0.000	0.000	0.000
117	A	196	GLU	-1	-0.788	-0.887	17.841	0.132	0.132	0.000	0.000	0.000	0.000
118	A	197	PRO	0	-0.026	-0.005	13.896	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	198	SER	0	-0.027	-0.063	11.162	0.007	0.007	0.000	0.000	0.000	0.000
120	A	199	GLN	0	0.015	-0.004	9.475	0.031	0.031	0.000	0.000	0.000	0.000
121	A	200	ALA	0	0.030	0.017	6.938	0.082	0.082	0.000	0.000	0.000	0.000
122	A	201	LEU	0	0.012	0.014	6.848	0.413	0.413	0.000	0.000	0.000	0.000
123	A	202	GLN	0	0.005	-0.007	9.458	0.221	0.221	0.000	0.000	0.000	0.000
124	A	203	ASP	-1	-0.834	-0.914	5.771	0.417	0.417	0.000	0.000	0.000	0.000
125	A	204	ALA	0	-0.034	0.001	5.802	0.668	0.668	0.000	0.000	0.000	0.000
126	A	205	LEU	0	-0.014	-0.008	6.588	-0.059	-0.059	0.000	0.000	0.000	0.000
127	A	206	SER	0	0.011	-0.013	8.587	-0.075	-0.075	0.000	0.000	0.000	0.000
128	A	207	LYS	1	0.943	0.972	2.657	-18.117	-16.570	1.286	-1.245	-1.588	0.017
129	A	208	LEU	0	-0.010	-0.003	7.428	-0.255	-0.255	0.000	0.000	0.000	0.000
130	A	209	ILE	0	-0.002	-0.006	10.181	-0.238	-0.238	0.000	0.000	0.000	0.000
131	A	210	ILE	0	0.030	0.029	9.580	-0.121	-0.121	0.000	0.000	0.000	0.000
132	A	211	CYS	0	-0.049	-0.040	8.289	-0.101	-0.101	0.000	0.000	0.000	0.000
133	A	212	GLY	0	0.039	0.019	11.168	-0.109	-0.109	0.000	0.000	0.000	0.000
134	A	213	GLN	0	-0.044	-0.028	14.384	-0.053	-0.053	0.000	0.000	0.000	0.000
135	A	214	ALA	0	-0.049	-0.011	13.232	-0.065	-0.065	0.000	0.000	0.000	0.000
136	A	215	ALA	0	-0.052	-0.021	15.045	-0.058	-0.058	0.000	0.000	0.000	0.000
137	A	216	GLU	-1	-0.972	-0.983	16.618	0.157	0.157	0.000	0.000	0.000	0.000
138	A	217	GLU	-1	-0.893	-0.960	17.287	0.309	0.309	0.000	0.000	0.000	0.000
139	A	218	LEU	0	-0.074	-0.030	15.475	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	219	SER	0	-0.032	-0.023	19.265	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	220	SER	0	0.035	-0.005	19.583	0.024	0.024	0.000	0.000	0.000	0.000
142	A	221	GLY	0	0.001	0.004	20.199	0.001	0.001	0.000	0.000	0.000	0.000
143	A	222	ALA	0	-0.038	-0.002	19.145	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	223	ARG	1	0.955	0.978	20.099	-0.170	-0.170	0.000	0.000	0.000	0.000
145	A	224	LEU	0	0.033	0.027	16.437	0.006	0.006	0.000	0.000	0.000	0.000
146	A	225	ARG	1	0.829	0.903	20.168	-0.231	-0.231	0.000	0.000	0.000	0.000
147	A	226	THR	0	0.045	0.009	21.296	0.010	0.010	0.000	0.000	0.000	0.000
148	A	227	THR	0	0.021	0.002	23.853	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	228	PRO	0	0.054	0.031	25.119	0.012	0.012	0.000	0.000	0.000	0.000
150	A	229	ALA	0	-0.039	-0.015	26.313	0.001	0.001	0.000	0.000	0.000	0.000
151	A	230	MET	0	-0.102	-0.019	23.728	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	231	SER	0	0.008	-0.019	20.225	0.011	0.011	0.000	0.000	0.000	0.000
153	A	232	GLY	0	0.052	0.034	21.397	0.005	0.005	0.000	0.000	0.000	0.000
154	A	233	GLN	0	-0.063	-0.056	23.402	0.006	0.006	0.000	0.000	0.000	0.000
155	A	234	ALA	0	0.012	0.028	21.469	0.001	0.001	0.000	0.000	0.000	0.000
156	A	235	PHE	0	0.030	0.008	14.863	0.009	0.009	0.000	0.000	0.000	0.000
157	A	236	TYR	0	-0.036	-0.017	20.320	0.014	0.014	0.000	0.000	0.000	0.000
158	A	237	ASP	-1	-0.822	-0.931	23.050	0.113	0.113	0.000	0.000	0.000	0.000
159	A	238	MET	0	-0.044	-0.025	15.487	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	239	LEU	0	-0.052	-0.025	16.969	0.009	0.009	0.000	0.000	0.000	0.000
161	A	240	ASP	-1	-0.947	-0.969	20.465	0.124	0.124	0.000	0.000	0.000	0.000
162	A	241	ARG	1	0.857	0.937	21.035	-0.127	-0.127	0.000	0.000	0.000	0.000
163	A	246	CYS	0	-0.121	-0.055	15.893	-0.049	-0.049	0.000	0.000	0.000	0.000
164	A	243	ASP	-1	-0.923	-0.931	20.330	0.150	0.150	0.000	0.000	0.000	0.000
165	A	244	GLY	0	-0.045	-0.023	18.807	0.019	0.019	0.000	0.000	0.000	0.000
166	A	245	LEU	0	-0.019	-0.036	12.377	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	247	LEU	0	-0.003	0.007	12.285	0.018	0.018	0.000	0.000	0.000	0.000
168	A	1	NME	0	-0.005	0.000	13.235	-0.032	-0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:74:LEU )