FMO DATABASE

FMODB ID: V5QL1

Calculation Name: 2CE3-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CE3

Chain ID: F

ChEMBL ID:

UniProt ID: P9WPC5

Base Structure: X-ray

Registration Date: 2023-06-22

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

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	167
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1659810.167953
FMO2-HF: Nuclear repulsion	1594232.329624
FMO2-HF: Total energy	-65577.838329
FMO2-MP2: Total energy	-65765.562045

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(F:15:SER)

Summations of interaction energy for fragment #1(F:15:SER)

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	-10.447	3.997	-5.119	-6.431	0.017

Interaction energy analysis for fragmet #1(F:15:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.066 / q_NPA : 0.032

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	F	17	THR	0	0.009	-0.010	3.141	-3.503	0.098	0.123	-1.775	-1.949	0.010
4	F	18	ASP	-1	-0.860	-0.929	2.260	-13.225	-9.855	3.860	-3.170	-4.060	0.006
5	F	19	SER	0	-0.052	-0.012	3.916	-1.037	-0.455	0.014	-0.174	-0.422	0.001
6	F	20	VAL	0	-0.016	-0.015	5.582	0.304	0.304	0.000	0.000	0.000	0.000
7	F	21	TYR	0	0.007	0.000	6.616	0.042	0.042	0.000	0.000	0.000	0.000
8	F	22	GLU	-1	-0.916	-0.942	7.670	-1.046	-1.046	0.000	0.000	0.000	0.000
9	F	23	ARG	1	0.958	0.964	9.521	0.773	0.773	0.000	0.000	0.000	0.000
10	F	24	LEU	0	-0.034	-0.024	11.555	0.080	0.080	0.000	0.000	0.000	0.000
11	F	25	LEU	0	0.010	0.011	12.161	0.048	0.048	0.000	0.000	0.000	0.000
12	F	26	SER	0	-0.014	-0.006	13.779	0.026	0.026	0.000	0.000	0.000	0.000
13	F	27	GLU	-1	-1.019	-0.997	15.766	-0.193	-0.193	0.000	0.000	0.000	0.000
14	F	28	ARG	1	0.756	0.861	17.631	0.205	0.205	0.000	0.000	0.000	0.000
15	F	29	ILE	0	-0.028	-0.001	15.775	0.038	0.038	0.000	0.000	0.000	0.000
16	F	30	ILE	0	0.026	0.012	14.481	-0.031	-0.031	0.000	0.000	0.000	0.000
17	F	31	PHE	0	-0.003	-0.019	12.689	0.053	0.053	0.000	0.000	0.000	0.000
18	F	32	LEU	0	-0.006	0.005	14.350	-0.020	-0.020	0.000	0.000	0.000	0.000
19	F	33	GLY	0	-0.002	-0.009	13.772	0.012	0.012	0.000	0.000	0.000	0.000
20	F	34	SER	0	-0.021	-0.021	13.820	0.043	0.043	0.000	0.000	0.000	0.000
21	F	35	GLU	-1	-0.978	-0.979	15.854	0.013	0.013	0.000	0.000	0.000	0.000
22	F	36	VAL	0	-0.002	0.001	17.214	-0.010	-0.010	0.000	0.000	0.000	0.000
23	F	37	ASN	0	0.064	0.022	16.063	-0.012	-0.012	0.000	0.000	0.000	0.000
24	F	38	ASP	-1	-0.839	-0.950	18.967	-0.072	-0.072	0.000	0.000	0.000	0.000
25	F	39	GLU	-1	-0.950	-0.964	14.540	-0.207	-0.207	0.000	0.000	0.000	0.000
26	F	40	ILE	0	-0.029	0.001	12.537	-0.042	-0.042	0.000	0.000	0.000	0.000
27	F	41	ALA	0	0.045	0.021	15.176	-0.022	-0.022	0.000	0.000	0.000	0.000
28	F	42	ASN	0	0.014	0.008	16.877	-0.002	-0.002	0.000	0.000	0.000	0.000
29	F	43	ARG	1	0.946	0.960	9.131	0.283	0.283	0.000	0.000	0.000	0.000
30	F	44	LEU	0	-0.036	-0.021	14.349	-0.025	-0.025	0.000	0.000	0.000	0.000
31	F	45	CYS	0	-0.015	0.005	16.242	0.002	0.002	0.000	0.000	0.000	0.000
32	F	46	ALA	0	0.009	0.002	15.575	0.002	0.002	0.000	0.000	0.000	0.000
33	F	47	GLN	0	-0.016	-0.011	11.945	0.003	0.003	0.000	0.000	0.000	0.000
34	F	48	ILE	0	0.013	0.009	16.248	0.003	0.003	0.000	0.000	0.000	0.000
35	F	49	LEU	0	-0.009	-0.010	19.834	0.005	0.005	0.000	0.000	0.000	0.000
36	F	50	LEU	0	-0.013	0.005	15.429	0.006	0.006	0.000	0.000	0.000	0.000
37	F	51	LEU	0	0.045	0.020	17.487	0.015	0.015	0.000	0.000	0.000	0.000
38	F	52	ALA	0	0.009	0.015	20.412	0.015	0.015	0.000	0.000	0.000	0.000
39	F	53	ALA	0	-0.082	-0.031	22.496	0.014	0.014	0.000	0.000	0.000	0.000
40	F	54	GLU	-1	-0.987	-0.992	18.050	-0.301	-0.301	0.000	0.000	0.000	0.000
41	F	55	ASP	-1	-0.886	-0.972	22.759	-0.130	-0.130	0.000	0.000	0.000	0.000
42	F	56	ALA	0	0.014	0.019	25.190	-0.001	-0.001	0.000	0.000	0.000	0.000
43	F	57	SER	0	-0.070	-0.026	27.838	0.011	0.011	0.000	0.000	0.000	0.000
44	F	58	LYS	1	0.910	0.962	23.812	0.160	0.160	0.000	0.000	0.000	0.000
45	F	59	ASP	-1	-0.786	-0.883	25.499	-0.091	-0.091	0.000	0.000	0.000	0.000
46	F	60	ILE	0	-0.007	0.009	19.961	-0.015	-0.015	0.000	0.000	0.000	0.000
47	F	61	SER	0	-0.031	-0.016	20.245	0.021	0.021	0.000	0.000	0.000	0.000
48	F	62	LEU	0	0.030	0.017	18.244	-0.008	-0.008	0.000	0.000	0.000	0.000
49	F	63	TYR	0	-0.008	-0.014	17.104	0.015	0.015	0.000	0.000	0.000	0.000
50	F	64	ILE	0	-0.007	0.001	17.621	0.006	0.006	0.000	0.000	0.000	0.000
51	F	65	ASN	0	-0.030	-0.037	17.034	-0.007	-0.007	0.000	0.000	0.000	0.000
52	F	66	SER	0	0.018	0.032	17.544	0.017	0.017	0.000	0.000	0.000	0.000
53	F	67	PRO	0	0.032	-0.014	19.239	-0.008	-0.008	0.000	0.000	0.000	0.000
54	F	68	GLY	0	-0.006	0.002	21.506	-0.005	-0.005	0.000	0.000	0.000	0.000
55	F	69	GLY	0	0.021	0.007	21.621	0.005	0.005	0.000	0.000	0.000	0.000
56	F	70	SER	0	-0.007	0.003	23.032	-0.002	-0.002	0.000	0.000	0.000	0.000
57	F	71	ILE	0	0.063	0.021	24.750	-0.005	-0.005	0.000	0.000	0.000	0.000
58	F	72	SER	0	0.037	0.014	26.529	-0.002	-0.002	0.000	0.000	0.000	0.000
59	F	73	ALA	0	-0.011	0.005	21.563	-0.006	-0.006	0.000	0.000	0.000	0.000
60	F	74	GLY	0	0.018	-0.007	22.942	-0.008	-0.008	0.000	0.000	0.000	0.000
61	F	75	MET	0	-0.017	-0.009	24.333	-0.003	-0.003	0.000	0.000	0.000	0.000
62	F	76	ALA	0	0.055	0.047	23.437	-0.003	-0.003	0.000	0.000	0.000	0.000
63	F	77	ILE	0	-0.014	-0.007	19.283	-0.008	-0.008	0.000	0.000	0.000	0.000
64	F	78	TYR	0	0.012	-0.007	22.833	-0.004	-0.004	0.000	0.000	0.000	0.000
65	F	79	ASP	-1	-0.886	-0.950	26.120	-0.066	-0.066	0.000	0.000	0.000	0.000
66	F	80	THR	0	-0.074	-0.041	21.894	-0.006	-0.006	0.000	0.000	0.000	0.000
67	F	81	MET	0	-0.089	-0.043	23.653	-0.004	-0.004	0.000	0.000	0.000	0.000
68	F	82	VAL	0	0.006	0.016	25.612	0.000	0.000	0.000	0.000	0.000	0.000
69	F	83	LEU	0	-0.083	-0.036	26.171	0.000	0.000	0.000	0.000	0.000	0.000
70	F	84	ALA	0	-0.042	-0.027	24.882	-0.002	-0.002	0.000	0.000	0.000	0.000
71	F	85	PRO	0	-0.011	-0.002	26.966	0.005	0.005	0.000	0.000	0.000	0.000
72	F	86	CYS	0	-0.057	-0.012	25.582	0.001	0.001	0.000	0.000	0.000	0.000
73	F	87	ASP	-1	-0.761	-0.851	27.666	-0.069	-0.069	0.000	0.000	0.000	0.000
74	F	88	ILE	0	-0.031	-0.016	23.131	-0.010	-0.010	0.000	0.000	0.000	0.000
75	F	89	ALA	0	0.021	0.014	24.795	0.011	0.011	0.000	0.000	0.000	0.000
76	F	90	THR	0	-0.024	-0.008	23.267	-0.006	-0.006	0.000	0.000	0.000	0.000
77	F	91	TYR	0	-0.003	-0.003	21.648	0.005	0.005	0.000	0.000	0.000	0.000
78	F	92	ALA	0	-0.004	0.000	22.007	0.006	0.006	0.000	0.000	0.000	0.000
79	F	93	MET	0	0.012	-0.014	16.183	0.005	0.005	0.000	0.000	0.000	0.000
80	F	94	GLY	0	-0.013	-0.002	21.239	0.011	0.011	0.000	0.000	0.000	0.000
81	F	95	MET	0	-0.100	-0.034	21.505	-0.007	-0.007	0.000	0.000	0.000	0.000
82	F	96	ALA	0	0.062	0.039	22.100	0.000	0.000	0.000	0.000	0.000	0.000
83	F	97	ALA	0	0.003	0.001	24.023	-0.002	-0.002	0.000	0.000	0.000	0.000
84	F	98	SER	0	0.025	0.014	25.108	-0.004	-0.004	0.000	0.000	0.000	0.000
85	F	99	MET	0	0.042	0.029	24.312	-0.004	-0.004	0.000	0.000	0.000	0.000
86	F	100	GLY	0	0.038	0.030	22.903	-0.006	-0.006	0.000	0.000	0.000	0.000
87	F	101	GLU	-1	-0.872	-0.934	23.642	-0.015	-0.015	0.000	0.000	0.000	0.000
88	F	102	PHE	0	0.018	0.009	27.097	-0.004	-0.004	0.000	0.000	0.000	0.000
89	F	103	LEU	0	-0.006	-0.020	21.924	-0.004	-0.004	0.000	0.000	0.000	0.000
90	F	104	LEU	0	-0.037	-0.019	24.909	-0.005	-0.005	0.000	0.000	0.000	0.000
91	F	105	ALA	0	-0.014	-0.010	26.178	-0.004	-0.004	0.000	0.000	0.000	0.000
92	F	106	ALA	0	-0.017	-0.011	27.341	-0.001	-0.001	0.000	0.000	0.000	0.000
93	F	107	GLY	0	-0.030	0.009	27.428	-0.005	-0.005	0.000	0.000	0.000	0.000
94	F	108	THR	0	0.025	0.002	28.046	0.003	0.003	0.000	0.000	0.000	0.000
95	F	109	LYS	1	0.874	0.934	30.478	0.034	0.034	0.000	0.000	0.000	0.000
96	F	110	GLY	0	-0.033	-0.007	33.533	-0.002	-0.002	0.000	0.000	0.000	0.000
97	F	111	LYS	1	0.722	0.827	28.588	0.072	0.072	0.000	0.000	0.000	0.000
98	F	112	ARG	1	0.862	0.958	28.060	0.027	0.027	0.000	0.000	0.000	0.000
99	F	113	TYR	0	0.016	0.005	26.256	0.004	0.004	0.000	0.000	0.000	0.000
100	F	114	ALA	0	0.025	0.006	26.708	0.003	0.003	0.000	0.000	0.000	0.000
101	F	115	LEU	0	-0.002	0.007	22.074	-0.001	-0.001	0.000	0.000	0.000	0.000
102	F	116	PRO	0	0.011	-0.002	26.460	0.004	0.004	0.000	0.000	0.000	0.000
103	F	117	HIS	0	-0.033	-0.022	26.645	0.001	0.001	0.000	0.000	0.000	0.000
104	F	118	ALA	0	-0.045	-0.003	25.471	0.007	0.007	0.000	0.000	0.000	0.000
105	F	119	ARG	1	0.902	0.955	23.804	-0.059	-0.059	0.000	0.000	0.000	0.000
106	F	120	ILE	0	0.041	0.031	26.607	0.002	0.002	0.000	0.000	0.000	0.000
107	F	121	LEU	0	-0.034	-0.038	27.327	0.001	0.001	0.000	0.000	0.000	0.000
108	F	122	MET	0	0.041	0.046	29.367	-0.002	-0.002	0.000	0.000	0.000	0.000
109	F	123	HIS	1	0.838	0.880	28.104	-0.017	-0.017	0.000	0.000	0.000	0.000
110	F	124	GLN	0	0.020	-0.006	31.896	-0.005	-0.005	0.000	0.000	0.000	0.000
111	F	125	PRO	0	-0.029	0.007	30.245	0.002	0.002	0.000	0.000	0.000	0.000
112	F	136	ILE	0	0.019	0.002	37.151	-0.001	-0.001	0.000	0.000	0.000	0.000
113	F	137	ALA	0	0.027	-0.003	38.174	0.000	0.000	0.000	0.000	0.000	0.000
114	F	138	ILE	0	0.078	0.037	36.890	0.000	0.000	0.000	0.000	0.000	0.000
115	F	139	GLN	0	0.003	0.002	32.364	-0.002	-0.002	0.000	0.000	0.000	0.000
116	F	140	ALA	0	-0.013	0.002	35.566	-0.001	-0.001	0.000	0.000	0.000	0.000
117	F	141	GLU	-1	-0.923	-0.953	37.976	-0.018	-0.018	0.000	0.000	0.000	0.000
118	F	142	GLN	0	0.001	-0.006	33.033	0.000	0.000	0.000	0.000	0.000	0.000
119	F	143	PHE	0	0.006	0.000	31.077	-0.001	-0.001	0.000	0.000	0.000	0.000
120	F	144	ALA	0	-0.007	-0.007	34.758	0.000	0.000	0.000	0.000	0.000	0.000
121	F	145	VAL	0	-0.015	0.000	36.426	0.000	0.000	0.000	0.000	0.000	0.000
122	F	146	ILE	0	0.043	0.002	31.029	-0.001	-0.001	0.000	0.000	0.000	0.000
123	F	147	LYS	1	0.929	0.974	33.921	0.006	0.006	0.000	0.000	0.000	0.000
124	F	148	LYS	1	0.948	0.976	34.982	0.016	0.016	0.000	0.000	0.000	0.000
125	F	149	GLU	-1	-0.803	-0.887	34.441	-0.032	-0.032	0.000	0.000	0.000	0.000
126	F	150	MET	0	-0.005	0.005	31.197	-0.002	-0.002	0.000	0.000	0.000	0.000
127	F	151	PHE	0	0.029	0.011	33.664	0.001	0.001	0.000	0.000	0.000	0.000
128	F	152	ARG	1	0.793	0.884	36.379	0.031	0.031	0.000	0.000	0.000	0.000
129	F	153	LEU	0	0.012	0.009	32.642	0.000	0.000	0.000	0.000	0.000	0.000
130	F	154	ASN	0	-0.027	-0.042	31.629	0.001	0.001	0.000	0.000	0.000	0.000
131	F	155	ALA	0	-0.028	-0.002	34.460	0.001	0.001	0.000	0.000	0.000	0.000
132	F	156	GLU	-1	-0.925	-0.951	36.796	-0.033	-0.033	0.000	0.000	0.000	0.000
133	F	157	PHE	0	-0.023	-0.020	30.783	-0.001	-0.001	0.000	0.000	0.000	0.000
134	F	158	THR	0	-0.043	-0.032	34.576	0.000	0.000	0.000	0.000	0.000	0.000
135	F	159	GLY	0	-0.021	-0.001	36.588	0.001	0.001	0.000	0.000	0.000	0.000
136	F	160	GLN	0	-0.065	-0.048	38.888	0.002	0.002	0.000	0.000	0.000	0.000
137	F	161	PRO	0	0.005	-0.002	40.999	-0.001	-0.001	0.000	0.000	0.000	0.000
138	F	162	ILE	0	0.089	0.025	40.526	0.001	0.001	0.000	0.000	0.000	0.000
139	F	163	GLU	-1	-0.892	-0.954	41.133	-0.009	-0.009	0.000	0.000	0.000	0.000
140	F	164	ARG	1	0.844	0.933	41.292	0.004	0.004	0.000	0.000	0.000	0.000
141	F	165	ILE	0	0.019	0.015	36.113	0.002	0.002	0.000	0.000	0.000	0.000
142	F	166	GLU	-1	-0.945	-0.963	37.870	-0.007	-0.007	0.000	0.000	0.000	0.000
143	F	167	ALA	0	0.014	0.005	39.501	0.002	0.002	0.000	0.000	0.000	0.000
144	F	168	ASP	-1	-0.812	-0.903	37.449	0.002	0.002	0.000	0.000	0.000	0.000
145	F	169	SER	0	-0.028	-0.035	34.797	0.002	0.002	0.000	0.000	0.000	0.000
146	F	170	ASP	-1	-0.910	-0.943	35.863	0.006	0.006	0.000	0.000	0.000	0.000
147	F	171	ARG	1	0.864	0.960	38.478	-0.005	-0.005	0.000	0.000	0.000	0.000
148	F	172	ASP	-1	-0.892	-0.918	33.641	0.018	0.018	0.000	0.000	0.000	0.000
149	F	173	ARG	1	0.840	0.937	34.519	-0.001	-0.001	0.000	0.000	0.000	0.000
150	F	174	TRP	0	-0.039	-0.028	31.582	0.001	0.001	0.000	0.000	0.000	0.000
151	F	175	PHE	0	-0.035	-0.015	31.997	-0.002	-0.002	0.000	0.000	0.000	0.000
152	F	176	THR	0	0.017	0.006	31.384	0.002	0.002	0.000	0.000	0.000	0.000
153	F	177	ALA	0	0.055	0.020	30.250	-0.003	-0.003	0.000	0.000	0.000	0.000
154	F	178	ALA	0	0.004	-0.003	31.769	-0.003	-0.003	0.000	0.000	0.000	0.000
155	F	179	GLU	-1	-0.864	-0.942	35.546	0.009	0.009	0.000	0.000	0.000	0.000
156	F	180	ALA	0	-0.010	-0.011	31.932	-0.002	-0.002	0.000	0.000	0.000	0.000
157	F	181	LEU	0	-0.020	-0.014	33.915	-0.003	-0.003	0.000	0.000	0.000	0.000
158	F	182	GLU	-1	-0.971	-0.976	35.207	-0.009	-0.009	0.000	0.000	0.000	0.000
159	F	183	TYR	0	-0.116	-0.082	35.860	-0.001	-0.001	0.000	0.000	0.000	0.000
160	F	184	GLY	0	0.083	0.054	36.193	-0.001	-0.001	0.000	0.000	0.000	0.000
161	F	185	PHE	0	-0.039	-0.030	30.649	-0.002	-0.002	0.000	0.000	0.000	0.000
162	F	186	VAL	0	-0.046	-0.035	28.969	-0.003	-0.003	0.000	0.000	0.000	0.000
163	F	187	ASP	-1	-0.779	-0.877	31.746	-0.030	-0.030	0.000	0.000	0.000	0.000
164	F	188	HIS	0	-0.026	-0.009	31.321	0.002	0.002	0.000	0.000	0.000	0.000
165	F	189	ILE	0	-0.003	0.007	30.628	0.001	0.001	0.000	0.000	0.000	0.000
166	F	190	ILE	0	-0.004	0.004	25.694	-0.001	-0.001	0.000	0.000	0.000	0.000
167	F	191	THR	0	-0.031	-0.020	28.205	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:15:SER)