FMO DATABASE

FMODB ID: QY46Y

Calculation Name: 5E2C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E2C

Chain ID: A

ChEMBL ID:

UniProt ID: A5U5N4

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptHSide
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	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1031236.115098
FMO2-HF: Nuclear repulsion	984165.887091
FMO2-HF: Total energy	-47070.228007
FMO2-MP2: Total energy	-47209.936132

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:4:ASN)

Summations of interaction energy for fragment #1(A:4: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.
-48.095	-38.677	13.187	-8.775	-13.829	0.041

Interaction energy analysis for fragmet #1(A:4:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.084 / q_NPA : 0.042

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

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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	6	ARG	1	0.865	0.934	2.109	-14.162	-11.969	5.123	-3.239	-4.077	0.035
4	A	7	ARG	1	0.854	0.906	2.177	-10.254	-7.070	7.916	-3.525	-7.575	0.017
5	A	8	ASP	-1	-0.833	-0.917	3.331	-11.356	-9.375	0.062	-1.081	-0.962	-0.005
6	A	9	LYS	1	0.888	0.939	5.408	-2.722	-2.722	0.000	0.000	0.000	0.000
7	A	10	LEU	0	0.012	0.002	6.824	-0.584	-0.584	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.837	0.933	5.371	1.322	1.322	0.000	0.000	0.000	0.000
9	A	12	ALA	0	-0.007	0.003	9.655	-0.122	-0.122	0.000	0.000	0.000	0.000
10	A	13	GLN	0	-0.001	-0.007	11.709	-0.190	-0.190	0.000	0.000	0.000	0.000
11	A	14	ILE	0	-0.028	-0.007	10.315	-0.089	-0.089	0.000	0.000	0.000	0.000
12	A	15	ALA	0	0.025	0.013	13.773	-0.064	-0.064	0.000	0.000	0.000	0.000
13	A	16	ALA	0	-0.051	-0.019	15.631	-0.041	-0.041	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.069	-0.036	16.760	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	18	GLY	0	-0.048	-0.019	18.926	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	19	LEU	0	-0.065	-0.032	16.363	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.795	-0.895	16.446	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	21	ALA	0	-0.019	-0.013	13.301	-0.072	-0.072	0.000	0.000	0.000	0.000
19	A	22	MET	0	-0.035	-0.005	12.209	0.120	0.120	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.011	0.004	12.564	-0.045	-0.045	0.000	0.000	0.000	0.000
21	A	24	ILE	0	-0.069	-0.044	9.953	0.083	0.083	0.000	0.000	0.000	0.000
22	A	25	SER	0	-0.016	-0.037	13.575	-0.139	-0.139	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.817	-0.879	14.743	0.314	0.314	0.000	0.000	0.000	0.000
24	A	27	LEU	0	0.060	0.011	13.282	0.056	0.056	0.000	0.000	0.000	0.000
25	A	28	ILE	0	-0.077	-0.032	12.098	-0.046	-0.046	0.000	0.000	0.000	0.000
26	A	29	ASN	0	0.006	-0.014	10.458	0.215	0.215	0.000	0.000	0.000	0.000
27	A	30	VAL	0	0.024	0.024	8.709	0.278	0.278	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.957	1.001	7.592	-0.334	-0.334	0.000	0.000	0.000	0.000
29	A	32	TYR	0	-0.058	-0.029	6.570	-0.116	-0.116	0.000	0.000	0.000	0.000
30	A	33	LEU	0	0.024	0.009	4.403	0.790	0.994	-0.001	-0.016	-0.186	0.000
31	A	34	SER	0	-0.024	-0.027	3.407	-1.110	-0.420	0.076	-0.340	-0.426	-0.002
32	A	35	GLY	0	0.009	0.019	4.813	-1.030	-0.931	-0.001	-0.001	-0.097	0.000
33	A	36	PHE	0	-0.020	-0.007	6.337	0.420	0.420	0.000	0.000	0.000	0.000
34	A	37	SER	0	-0.016	-0.023	9.500	0.208	0.208	0.000	0.000	0.000	0.000
35	A	38	GLY	0	0.004	0.015	12.455	0.093	0.093	0.000	0.000	0.000	0.000
36	A	39	SER	0	-0.045	-0.018	15.174	0.024	0.024	0.000	0.000	0.000	0.000
37	A	40	ASN	0	-0.018	-0.034	17.350	0.060	0.060	0.000	0.000	0.000	0.000
38	A	41	GLY	0	0.018	0.015	14.184	-0.077	-0.077	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.020	0.010	13.829	0.088	0.088	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.002	-0.003	6.949	-0.123	-0.123	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.008	0.016	11.168	0.174	0.174	0.000	0.000	0.000	0.000
42	A	45	VAL	0	0.012	-0.006	7.056	-0.165	-0.165	0.000	0.000	0.000	0.000
43	A	46	PHE	0	0.011	0.000	9.358	0.176	0.176	0.000	0.000	0.000	0.000
44	A	47	ALA	0	0.028	0.010	9.878	-0.037	-0.037	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.820	-0.879	11.041	-0.442	-0.442	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.851	-0.945	8.333	-1.470	-1.470	0.000	0.000	0.000	0.000
47	A	50	ARG	1	0.751	0.862	8.830	0.202	0.202	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.880	-0.934	6.238	-1.272	-1.272	0.000	0.000	0.000	0.000
49	A	52	ALA	0	-0.073	-0.044	6.140	0.203	0.203	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.011	0.015	7.933	-0.089	-0.089	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.026	-0.004	9.137	0.138	0.138	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.024	0.019	11.295	0.032	0.032	0.000	0.000	0.000	0.000
53	A	56	THR	0	-0.003	-0.031	14.743	0.040	0.040	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.706	-0.802	16.544	-0.185	-0.185	0.000	0.000	0.000	0.000
55	A	58	GLY	0	-0.001	-0.024	19.179	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.809	0.872	21.225	0.144	0.144	0.000	0.000	0.000	0.000
57	A	60	TYR	0	-0.006	-0.014	16.097	0.000	0.000	0.000	0.000	0.000	0.000
58	A	61	ARG	1	0.984	1.006	16.018	0.255	0.255	0.000	0.000	0.000	0.000
59	A	62	THR	0	0.028	0.002	16.080	-0.057	-0.057	0.000	0.000	0.000	0.000
60	A	63	GLN	0	0.014	0.009	13.781	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	64	ALA	0	0.054	0.018	11.703	-0.109	-0.109	0.000	0.000	0.000	0.000
62	A	65	ALA	0	-0.013	0.006	10.895	-0.196	-0.196	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.074	-0.036	11.837	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	67	GLN	0	-0.016	-0.028	9.380	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	68	ALA	0	0.012	0.012	6.506	-0.466	-0.466	0.000	0.000	0.000	0.000
66	A	69	PRO	0	-0.019	-0.006	7.389	0.178	0.178	0.000	0.000	0.000	0.000
67	A	70	ASP	-1	-0.841	-0.904	3.590	-8.545	-7.478	0.012	-0.573	-0.506	-0.004
68	A	71	LEU	0	-0.028	-0.002	5.413	0.215	0.215	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.790	-0.849	8.134	-0.327	-0.327	0.000	0.000	0.000	0.000
70	A	73	VAL	0	-0.014	-0.023	11.052	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.006	0.018	13.316	0.073	0.073	0.000	0.000	0.000	0.000
72	A	75	ILE	0	-0.087	-0.060	16.618	0.004	0.004	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.869	-0.950	19.090	-0.178	-0.178	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.903	0.953	21.204	0.119	0.119	0.000	0.000	0.000	0.000
75	A	78	ALA	0	0.007	-0.001	22.980	0.014	0.014	0.000	0.000	0.000	0.000
76	A	79	VAL	0	0.022	0.021	17.241	0.002	0.002	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.067	0.035	18.328	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	81	ARG	1	0.977	0.982	19.388	0.085	0.085	0.000	0.000	0.000	0.000
79	A	82	TYR	0	0.012	0.019	17.222	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	83	LEU	0	0.009	0.000	13.865	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	84	ALA	0	0.028	0.013	17.438	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.020	0.010	19.653	0.002	0.002	0.000	0.000	0.000	0.000
83	A	86	ARG	1	0.799	0.855	15.312	0.382	0.382	0.000	0.000	0.000	0.000
84	A	87	ALA	0	0.014	0.004	16.914	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.043	0.017	18.086	0.002	0.002	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.932	-0.960	21.084	-0.156	-0.156	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.078	-0.025	17.215	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	91	GLY	0	-0.005	0.002	19.186	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	92	VAL	0	-0.046	-0.011	16.659	0.008	0.008	0.000	0.000	0.000	0.000
90	A	93	GLY	0	0.087	0.062	19.525	0.011	0.011	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.800	0.892	20.423	-0.060	-0.060	0.000	0.000	0.000	0.000
92	A	95	LEU	0	0.021	0.013	16.297	0.001	0.001	0.000	0.000	0.000	0.000
93	A	96	GLY	0	0.027	0.008	17.018	0.009	0.009	0.000	0.000	0.000	0.000
94	A	97	PHE	0	0.020	-0.003	17.125	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.706	-0.853	14.530	0.546	0.546	0.000	0.000	0.000	0.000
96	A	99	SER	0	-0.005	-0.009	18.877	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	100	HIS	0	-0.050	-0.011	17.041	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	101	VAL	0	-0.020	-0.016	18.139	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	102	VAL	0	-0.046	-0.006	20.287	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	103	THR	0	0.023	0.011	22.735	0.004	0.004	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.033	0.005	26.412	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	105	ASP	-1	-0.859	-0.926	29.340	0.018	0.018	0.000	0.000	0.000	0.000
103	A	106	GLY	0	-0.028	-0.017	25.327	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.013	-0.017	24.376	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	108	ASP	-1	-0.859	-0.920	26.117	0.013	0.013	0.000	0.000	0.000	0.000
106	A	109	ALA	0	-0.075	-0.038	26.085	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.067	-0.041	20.932	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.028	0.008	24.225	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.029	0.019	26.865	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	113	ALA	0	-0.118	-0.062	23.939	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.013	-0.009	21.796	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.942	-0.954	25.803	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.035	-0.019	29.465	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	117	LYS	1	0.810	0.907	24.384	0.100	0.100	0.000	0.000	0.000	0.000
115	A	118	ASN	0	-0.043	-0.022	26.634	0.015	0.015	0.000	0.000	0.000	0.000
116	A	119	THR	0	0.004	-0.018	21.183	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	120	GLU	-1	-0.874	-0.913	23.741	0.072	0.072	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.013	-0.007	20.984	0.008	0.008	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.012	-0.012	20.981	0.004	0.004	0.000	0.000	0.000	0.000
120	A	123	ARG	1	0.922	0.955	20.784	-0.112	-0.112	0.000	0.000	0.000	0.000
121	A	124	ALA	0	0.067	0.037	17.323	0.002	0.002	0.000	0.000	0.000	0.000
122	A	125	SER	0	-0.021	-0.031	17.204	0.064	0.064	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.026	0.020	16.866	-0.037	-0.037	0.000	0.000	0.000	0.000
124	A	127	THR	0	-0.003	-0.008	12.785	0.078	0.078	0.000	0.000	0.000	0.000
125	A	128	VAL	0	0.018	0.006	9.158	0.196	0.196	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.841	-0.918	11.289	1.072	1.072	0.000	0.000	0.000	0.000
127	A	130	SER	0	-0.076	-0.036	13.345	0.048	0.048	0.000	0.000	0.000	0.000
128	A	131	LEU	0	-0.030	-0.017	7.490	0.116	0.116	0.000	0.000	0.000	0.000
129	A	132	ARG	1	0.755	0.879	10.418	-1.075	-1.075	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.937	-0.961	12.662	1.250	1.250	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASN)