FMO DATABASE

FMODB ID: G65G1

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:

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	167
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1664197.409742
FMO2-HF: Nuclear repulsion	1598618.254936
FMO2-HF: Total energy	-65579.154806
FMO2-MP2: Total energy	-65766.804324

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.
-46.015	-51.585	33.045	-16.006	-11.467	-0.083

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 : -0.013 / q_NPA : -0.038

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	0.016	0.000	2.529	-5.748	-2.009	1.700	-2.325	-3.113	0.018
4	F	18	ASP	-1	-0.812	-0.870	1.607	-42.452	-52.275	31.343	-13.510	-8.009	-0.101
5	F	19	SER	0	0.016	0.017	3.773	2.056	2.570	0.002	-0.171	-0.345	0.000
6	F	20	VAL	0	-0.039	-0.026	5.538	0.864	0.864	0.000	0.000	0.000	0.000
7	F	21	TYR	0	0.000	-0.010	6.161	0.401	0.401	0.000	0.000	0.000	0.000
8	F	22	GLU	-1	-0.903	-0.941	7.506	-1.945	-1.945	0.000	0.000	0.000	0.000
9	F	23	ARG	1	0.927	0.964	9.248	1.193	1.193	0.000	0.000	0.000	0.000
10	F	24	LEU	0	-0.028	-0.013	10.794	0.177	0.177	0.000	0.000	0.000	0.000
11	F	25	LEU	0	0.031	0.020	12.264	0.107	0.107	0.000	0.000	0.000	0.000
12	F	26	SER	0	-0.017	-0.016	12.938	0.113	0.113	0.000	0.000	0.000	0.000
13	F	27	GLU	-1	-1.009	-0.992	15.360	-0.352	-0.352	0.000	0.000	0.000	0.000
14	F	28	ARG	1	0.762	0.864	17.272	0.434	0.434	0.000	0.000	0.000	0.000
15	F	29	ILE	0	-0.044	-0.018	15.826	0.063	0.063	0.000	0.000	0.000	0.000
16	F	30	ILE	0	0.013	0.007	14.296	-0.109	-0.109	0.000	0.000	0.000	0.000
17	F	31	PHE	0	0.012	-0.012	12.183	0.107	0.107	0.000	0.000	0.000	0.000
18	F	32	LEU	0	0.005	0.013	13.746	-0.081	-0.081	0.000	0.000	0.000	0.000
19	F	33	GLY	0	-0.004	-0.005	13.470	0.073	0.073	0.000	0.000	0.000	0.000
20	F	34	SER	0	-0.016	-0.022	13.083	0.015	0.015	0.000	0.000	0.000	0.000
21	F	35	GLU	-1	-0.871	-0.899	15.114	-0.162	-0.162	0.000	0.000	0.000	0.000
22	F	36	VAL	0	-0.007	0.004	16.940	-0.058	-0.058	0.000	0.000	0.000	0.000
23	F	37	ASN	0	-0.002	-0.028	15.803	-0.006	-0.006	0.000	0.000	0.000	0.000
24	F	38	ASP	-1	-0.774	-0.907	18.817	-0.252	-0.252	0.000	0.000	0.000	0.000
25	F	39	GLU	-1	-0.850	-0.905	15.051	-0.476	-0.476	0.000	0.000	0.000	0.000
26	F	40	ILE	0	-0.104	-0.044	12.794	-0.122	-0.122	0.000	0.000	0.000	0.000
27	F	41	ALA	0	0.031	0.015	15.488	-0.044	-0.044	0.000	0.000	0.000	0.000
28	F	42	ASN	0	-0.035	-0.025	16.900	0.002	0.002	0.000	0.000	0.000	0.000
29	F	43	ARG	1	0.948	0.968	10.244	1.125	1.125	0.000	0.000	0.000	0.000
30	F	44	LEU	0	-0.013	0.009	14.596	-0.059	-0.059	0.000	0.000	0.000	0.000
31	F	45	CYS	0	-0.007	-0.007	16.492	0.021	0.021	0.000	0.000	0.000	0.000
32	F	46	ALA	0	-0.008	0.001	15.732	0.018	0.018	0.000	0.000	0.000	0.000
33	F	47	GLN	0	-0.052	-0.041	13.086	-0.049	-0.049	0.000	0.000	0.000	0.000
34	F	48	ILE	0	0.022	0.014	16.420	0.028	0.028	0.000	0.000	0.000	0.000
35	F	49	LEU	0	-0.005	-0.009	20.125	0.032	0.032	0.000	0.000	0.000	0.000
36	F	50	LEU	0	-0.034	-0.003	15.354	0.027	0.027	0.000	0.000	0.000	0.000
37	F	51	LEU	0	0.017	0.011	17.471	0.040	0.040	0.000	0.000	0.000	0.000
38	F	52	ALA	0	0.029	0.009	20.315	0.038	0.038	0.000	0.000	0.000	0.000
39	F	53	ALA	0	-0.068	-0.025	22.251	0.034	0.034	0.000	0.000	0.000	0.000
40	F	54	GLU	-1	-0.963	-0.991	17.421	-0.575	-0.575	0.000	0.000	0.000	0.000
41	F	55	ASP	-1	-0.828	-0.889	22.291	-0.235	-0.235	0.000	0.000	0.000	0.000
42	F	56	ALA	0	0.025	0.025	24.972	-0.008	-0.008	0.000	0.000	0.000	0.000
43	F	57	SER	0	-0.110	-0.070	27.582	0.020	0.020	0.000	0.000	0.000	0.000
44	F	58	LYS	1	0.868	0.911	24.250	0.286	0.286	0.000	0.000	0.000	0.000
45	F	59	ASP	-1	-0.815	-0.886	25.085	-0.226	-0.226	0.000	0.000	0.000	0.000
46	F	60	ILE	0	0.027	0.035	19.765	-0.032	-0.032	0.000	0.000	0.000	0.000
47	F	61	SER	0	-0.033	-0.021	20.001	0.051	0.051	0.000	0.000	0.000	0.000
48	F	62	LEU	0	0.045	0.023	17.926	-0.046	-0.046	0.000	0.000	0.000	0.000
49	F	63	TYR	0	-0.008	-0.009	16.693	0.070	0.070	0.000	0.000	0.000	0.000
50	F	64	ILE	0	-0.019	-0.005	17.210	-0.039	-0.039	0.000	0.000	0.000	0.000
51	F	65	ASN	0	-0.061	-0.050	16.256	0.044	0.044	0.000	0.000	0.000	0.000
52	F	66	SER	0	0.011	-0.002	17.254	0.005	0.005	0.000	0.000	0.000	0.000
53	F	67	PRO	0	0.022	-0.016	19.091	0.011	0.011	0.000	0.000	0.000	0.000
54	F	68	GLY	0	0.022	0.033	21.084	0.009	0.009	0.000	0.000	0.000	0.000
55	F	69	GLY	0	0.003	-0.007	21.391	-0.003	-0.003	0.000	0.000	0.000	0.000
56	F	70	SER	0	-0.048	-0.027	22.678	0.016	0.016	0.000	0.000	0.000	0.000
57	F	71	ILE	0	0.055	0.011	24.457	-0.015	-0.015	0.000	0.000	0.000	0.000
58	F	72	SER	0	0.032	0.015	26.136	0.000	0.000	0.000	0.000	0.000	0.000
59	F	73	ALA	0	-0.020	0.004	21.278	-0.010	-0.010	0.000	0.000	0.000	0.000
60	F	74	GLY	0	0.021	-0.009	23.031	-0.021	-0.021	0.000	0.000	0.000	0.000
61	F	75	MET	0	-0.002	0.001	24.240	-0.005	-0.005	0.000	0.000	0.000	0.000
62	F	76	ALA	0	0.047	0.036	23.788	-0.004	-0.004	0.000	0.000	0.000	0.000
63	F	77	ILE	0	-0.019	-0.010	19.510	-0.017	-0.017	0.000	0.000	0.000	0.000
64	F	78	TYR	0	0.047	0.014	22.955	-0.006	-0.006	0.000	0.000	0.000	0.000
65	F	79	ASP	-1	-0.885	-0.948	26.254	-0.184	-0.184	0.000	0.000	0.000	0.000
66	F	80	THR	0	-0.059	-0.042	22.308	-0.006	-0.006	0.000	0.000	0.000	0.000
67	F	81	MET	0	-0.071	-0.042	23.641	-0.013	-0.013	0.000	0.000	0.000	0.000
68	F	82	VAL	0	-0.017	0.005	25.712	0.008	0.008	0.000	0.000	0.000	0.000
69	F	83	LEU	0	-0.073	-0.025	26.533	0.009	0.009	0.000	0.000	0.000	0.000
70	F	84	ALA	0	-0.015	-0.008	25.140	-0.002	-0.002	0.000	0.000	0.000	0.000
71	F	85	PRO	0	-0.037	-0.019	27.088	0.012	0.012	0.000	0.000	0.000	0.000
72	F	86	CYS	0	-0.058	-0.003	25.415	0.004	0.004	0.000	0.000	0.000	0.000
73	F	87	ASP	-1	-0.723	-0.828	27.249	-0.184	-0.184	0.000	0.000	0.000	0.000
74	F	88	ILE	0	-0.022	-0.009	22.688	-0.028	-0.028	0.000	0.000	0.000	0.000
75	F	89	ALA	0	0.032	0.033	24.249	0.021	0.021	0.000	0.000	0.000	0.000
76	F	90	THR	0	-0.040	-0.027	22.934	-0.026	-0.026	0.000	0.000	0.000	0.000
77	F	91	TYR	0	-0.009	-0.004	21.169	0.033	0.033	0.000	0.000	0.000	0.000
78	F	92	ALA	0	0.012	0.004	21.469	-0.010	-0.010	0.000	0.000	0.000	0.000
79	F	93	MET	0	-0.024	-0.013	15.322	0.035	0.035	0.000	0.000	0.000	0.000
80	F	94	GLY	0	0.044	0.005	20.989	0.025	0.025	0.000	0.000	0.000	0.000
81	F	95	MET	0	-0.091	-0.033	21.165	0.019	0.019	0.000	0.000	0.000	0.000
82	F	96	ALA	0	0.055	0.041	21.575	-0.021	-0.021	0.000	0.000	0.000	0.000
83	F	97	ALA	0	0.025	0.018	23.601	0.013	0.013	0.000	0.000	0.000	0.000
84	F	98	SER	0	0.043	0.008	24.606	-0.020	-0.020	0.000	0.000	0.000	0.000
85	F	99	MET	0	-0.015	0.016	23.857	-0.006	-0.006	0.000	0.000	0.000	0.000
86	F	100	GLY	0	0.035	0.015	22.477	-0.018	-0.018	0.000	0.000	0.000	0.000
87	F	101	GLU	-1	-0.913	-0.953	23.157	-0.111	-0.111	0.000	0.000	0.000	0.000
88	F	102	PHE	0	0.035	0.014	26.655	-0.005	-0.005	0.000	0.000	0.000	0.000
89	F	103	LEU	0	0.012	-0.008	21.483	-0.004	-0.004	0.000	0.000	0.000	0.000
90	F	104	LEU	0	-0.040	-0.014	24.516	-0.009	-0.009	0.000	0.000	0.000	0.000
91	F	105	ALA	0	-0.012	0.001	25.573	0.000	0.000	0.000	0.000	0.000	0.000
92	F	106	ALA	0	0.017	0.013	26.845	0.006	0.006	0.000	0.000	0.000	0.000
93	F	107	GLY	0	-0.004	0.002	26.981	-0.010	-0.010	0.000	0.000	0.000	0.000
94	F	108	THR	0	-0.035	-0.049	27.625	0.010	0.010	0.000	0.000	0.000	0.000
95	F	109	LYS	1	0.835	0.913	30.186	0.112	0.112	0.000	0.000	0.000	0.000
96	F	110	GLY	0	-0.035	-0.019	32.883	0.002	0.002	0.000	0.000	0.000	0.000
97	F	111	LYS	1	0.709	0.809	28.126	0.184	0.184	0.000	0.000	0.000	0.000
98	F	112	ARG	1	0.800	0.913	27.416	0.106	0.106	0.000	0.000	0.000	0.000
99	F	113	TYR	0	0.008	-0.004	25.756	0.023	0.023	0.000	0.000	0.000	0.000
100	F	114	ALA	0	0.025	0.005	26.032	-0.006	-0.006	0.000	0.000	0.000	0.000
101	F	115	LEU	0	0.004	0.012	21.488	0.006	0.006	0.000	0.000	0.000	0.000
102	F	116	PRO	0	-0.004	-0.014	26.016	0.004	0.004	0.000	0.000	0.000	0.000
103	F	117	HIS	0	-0.011	-0.007	25.938	0.001	0.001	0.000	0.000	0.000	0.000
104	F	118	ALA	0	-0.045	-0.001	25.154	0.006	0.006	0.000	0.000	0.000	0.000
105	F	119	ARG	1	0.876	0.933	22.882	0.013	0.013	0.000	0.000	0.000	0.000
106	F	120	ILE	0	0.027	0.019	26.088	-0.009	-0.009	0.000	0.000	0.000	0.000
107	F	121	LEU	0	-0.027	-0.034	26.780	0.011	0.011	0.000	0.000	0.000	0.000
108	F	122	MET	0	0.021	0.032	28.802	-0.008	-0.008	0.000	0.000	0.000	0.000
109	F	123	HIS	1	0.812	0.882	28.006	0.059	0.059	0.000	0.000	0.000	0.000
110	F	124	GLN	0	0.055	0.028	31.716	-0.013	-0.013	0.000	0.000	0.000	0.000
111	F	125	PRO	0	-0.036	-0.003	30.083	0.003	0.003	0.000	0.000	0.000	0.000
112	F	136	ILE	0	0.006	-0.005	36.563	-0.001	-0.001	0.000	0.000	0.000	0.000
113	F	137	ALA	0	0.018	0.006	38.315	-0.002	-0.002	0.000	0.000	0.000	0.000
114	F	138	ILE	0	0.087	0.043	37.242	-0.002	-0.002	0.000	0.000	0.000	0.000
115	F	139	GLN	0	0.004	0.006	33.605	-0.004	-0.004	0.000	0.000	0.000	0.000
116	F	140	ALA	0	0.007	0.005	35.642	-0.004	-0.004	0.000	0.000	0.000	0.000
117	F	141	GLU	-1	-0.924	-0.967	37.964	-0.065	-0.065	0.000	0.000	0.000	0.000
118	F	142	GLN	0	-0.003	-0.015	34.066	0.000	0.000	0.000	0.000	0.000	0.000
119	F	143	PHE	0	-0.011	-0.002	31.611	-0.004	-0.004	0.000	0.000	0.000	0.000
120	F	144	ALA	0	-0.004	-0.002	34.808	-0.002	-0.002	0.000	0.000	0.000	0.000
121	F	145	VAL	0	-0.009	-0.003	37.201	0.000	0.000	0.000	0.000	0.000	0.000
122	F	146	ILE	0	0.019	0.005	30.927	-0.002	-0.002	0.000	0.000	0.000	0.000
123	F	147	LYS	1	0.865	0.944	33.663	0.064	0.064	0.000	0.000	0.000	0.000
124	F	148	LYS	1	0.846	0.905	34.665	0.066	0.066	0.000	0.000	0.000	0.000
125	F	149	GLU	-1	-0.770	-0.862	34.823	-0.105	-0.105	0.000	0.000	0.000	0.000
126	F	150	MET	0	-0.020	0.006	31.103	-0.003	-0.003	0.000	0.000	0.000	0.000
127	F	151	PHE	0	0.028	-0.009	33.256	0.001	0.001	0.000	0.000	0.000	0.000
128	F	152	ARG	1	0.740	0.840	35.828	0.107	0.107	0.000	0.000	0.000	0.000
129	F	153	LEU	0	-0.002	0.010	32.583	0.001	0.001	0.000	0.000	0.000	0.000
130	F	154	ASN	0	-0.021	-0.030	31.428	-0.002	-0.002	0.000	0.000	0.000	0.000
131	F	155	ALA	0	-0.004	0.013	34.169	0.002	0.002	0.000	0.000	0.000	0.000
132	F	156	GLU	-1	-0.869	-0.910	36.153	-0.111	-0.111	0.000	0.000	0.000	0.000
133	F	157	PHE	0	0.001	-0.005	30.038	0.000	0.000	0.000	0.000	0.000	0.000
134	F	158	THR	0	-0.046	-0.035	34.070	0.003	0.003	0.000	0.000	0.000	0.000
135	F	159	GLY	0	-0.012	0.005	36.087	0.004	0.004	0.000	0.000	0.000	0.000
136	F	160	GLN	0	-0.050	-0.032	38.306	0.009	0.009	0.000	0.000	0.000	0.000
137	F	161	PRO	0	-0.007	-0.005	40.542	-0.003	-0.003	0.000	0.000	0.000	0.000
138	F	162	ILE	0	0.067	0.029	39.960	0.000	0.000	0.000	0.000	0.000	0.000
139	F	163	GLU	-1	-0.875	-0.946	40.762	-0.055	-0.055	0.000	0.000	0.000	0.000
140	F	164	ARG	1	0.798	0.882	40.382	0.049	0.049	0.000	0.000	0.000	0.000
141	F	165	ILE	0	0.033	0.020	35.689	0.002	0.002	0.000	0.000	0.000	0.000
142	F	166	GLU	-1	-0.840	-0.906	37.454	-0.063	-0.063	0.000	0.000	0.000	0.000
143	F	167	ALA	0	0.008	0.000	39.041	0.002	0.002	0.000	0.000	0.000	0.000
144	F	168	ASP	-1	-0.770	-0.836	37.111	-0.041	-0.041	0.000	0.000	0.000	0.000
145	F	169	SER	0	-0.019	-0.023	34.812	0.000	0.000	0.000	0.000	0.000	0.000
146	F	170	ASP	-1	-0.934	-0.952	35.450	-0.039	-0.039	0.000	0.000	0.000	0.000
147	F	171	ARG	1	0.820	0.911	37.799	0.039	0.039	0.000	0.000	0.000	0.000
148	F	172	ASP	-1	-0.841	-0.911	32.616	-0.038	-0.038	0.000	0.000	0.000	0.000
149	F	173	ARG	1	0.848	0.944	33.705	0.048	0.048	0.000	0.000	0.000	0.000
150	F	174	TRP	0	-0.023	-0.017	30.929	-0.006	-0.006	0.000	0.000	0.000	0.000
151	F	175	PHE	0	-0.025	-0.005	31.495	0.002	0.002	0.000	0.000	0.000	0.000
152	F	176	THR	0	-0.014	-0.051	30.768	-0.003	-0.003	0.000	0.000	0.000	0.000
153	F	177	ALA	0	0.039	0.013	29.207	-0.006	-0.006	0.000	0.000	0.000	0.000
154	F	178	ALA	0	0.008	-0.001	30.924	-0.005	-0.005	0.000	0.000	0.000	0.000
155	F	179	GLU	-1	-0.824	-0.884	34.702	-0.034	-0.034	0.000	0.000	0.000	0.000
156	F	180	ALA	0	-0.019	-0.016	31.130	-0.003	-0.003	0.000	0.000	0.000	0.000
157	F	181	LEU	0	-0.005	0.003	33.174	-0.006	-0.006	0.000	0.000	0.000	0.000
158	F	182	GLU	-1	-0.952	-0.969	34.592	-0.050	-0.050	0.000	0.000	0.000	0.000
159	F	183	TYR	0	-0.073	-0.063	35.188	0.001	0.001	0.000	0.000	0.000	0.000
160	F	184	GLY	0	0.081	0.054	35.641	-0.002	-0.002	0.000	0.000	0.000	0.000
161	F	185	PHE	0	-0.047	-0.037	30.145	-0.006	-0.006	0.000	0.000	0.000	0.000
162	F	186	VAL	0	-0.041	-0.020	28.367	-0.011	-0.011	0.000	0.000	0.000	0.000
163	F	187	ASP	-1	-0.752	-0.856	31.171	-0.111	-0.111	0.000	0.000	0.000	0.000
164	F	188	HIS	0	-0.034	-0.013	30.916	0.013	0.013	0.000	0.000	0.000	0.000
165	F	189	ILE	0	-0.018	-0.004	29.980	-0.003	-0.003	0.000	0.000	0.000	0.000
166	F	190	ILE	0	-0.015	0.003	25.114	0.003	0.003	0.000	0.000	0.000	0.000
167	F	191	THR	0	-0.015	-0.013	27.233	0.006	0.006	0.000	0.000	0.000	0.000

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