FMO DATABASE

FMODB ID: 945Y2

Calculation Name: 4E2A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4E2A

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DT67

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	170
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1814519.709261
FMO2-HF: Nuclear repulsion	1746961.98757
FMO2-HF: Total energy	-67557.721691
FMO2-MP2: Total energy	-67760.474051

3D Structure Molmil

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:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-19.23	-22.385	17.109	-6.896	-7.057	0.034

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.012

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	5	GLU	-1	-0.855	-0.916	3.870	-0.661	0.758	-0.016	-0.616	-0.786	0.000
4	A	6	ILE	0	-0.008	-0.016	6.643	0.240	0.240	0.000	0.000	0.000	0.000
5	A	7	ARG	1	0.755	0.856	10.254	-0.952	-0.952	0.000	0.000	0.000	0.000
6	A	8	LYS	1	0.909	0.944	13.042	-0.197	-0.197	0.000	0.000	0.000	0.000
7	A	9	VAL	0	-0.033	0.000	15.547	0.055	0.055	0.000	0.000	0.000	0.000
8	A	10	ASN	0	-0.029	-0.030	15.372	-0.108	-0.108	0.000	0.000	0.000	0.000
9	A	11	GLN	0	0.011	-0.013	18.941	0.007	0.007	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.885	-0.937	19.431	0.465	0.465	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.775	-0.843	14.472	0.796	0.796	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.031	0.032	19.146	0.022	0.022	0.000	0.000	0.000	0.000
13	A	15	SER	0	0.047	0.005	21.974	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.054	-0.012	14.018	0.009	0.009	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.025	0.009	18.328	0.025	0.025	0.000	0.000	0.000	0.000
16	A	18	GLN	0	0.002	-0.010	19.600	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.898	0.952	17.150	-0.598	-0.598	0.000	0.000	0.000	0.000
18	A	20	ILE	0	-0.021	-0.007	14.090	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.025	0.040	18.188	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.013	0.005	21.221	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.077	-0.037	17.401	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.007	-0.035	17.328	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	25	PHE	0	0.040	0.047	20.012	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.949	0.980	23.735	-0.299	-0.299	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.830	-0.920	18.297	0.474	0.474	0.000	0.000	0.000	0.000
26	A	28	THR	0	-0.097	-0.049	22.081	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	29	PHE	0	0.028	0.019	24.172	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.008	-0.005	26.982	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	31	PHE	0	-0.069	-0.025	24.977	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.924	-0.951	30.027	0.158	0.158	0.000	0.000	0.000	0.000
31	A	33	ASN	0	-0.068	-0.034	31.256	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	34	THR	0	0.034	0.015	32.950	0.008	0.008	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.012	-0.017	31.855	0.007	0.007	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.918	-0.953	32.747	0.143	0.143	0.000	0.000	0.000	0.000
35	A	37	GLN	0	0.038	0.032	34.535	0.002	0.002	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.022	-0.010	28.190	0.005	0.005	0.000	0.000	0.000	0.000
37	A	39	GLN	0	-0.073	-0.056	30.439	0.017	0.017	0.000	0.000	0.000	0.000
38	A	40	ASN	0	0.000	-0.011	32.243	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	41	PHE	0	0.054	0.036	27.251	0.001	0.001	0.000	0.000	0.000	0.000
40	A	42	PHE	0	-0.041	-0.041	26.306	0.014	0.014	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.844	-0.919	29.694	0.205	0.205	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.983	-0.986	32.774	0.161	0.161	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.005	0.002	29.727	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	46	TYR	0	-0.041	-0.030	24.108	0.017	0.017	0.000	0.000	0.000	0.000
45	A	47	THR	0	0.073	0.048	27.153	0.020	0.020	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.011	-0.014	25.480	0.002	0.002	0.000	0.000	0.000	0.000
47	A	49	SER	0	0.024	0.009	28.250	0.005	0.005	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.019	0.024	29.251	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	51	LEU	0	0.011	-0.002	23.802	0.004	0.004	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.790	0.868	25.934	-0.219	-0.219	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.033	0.011	27.771	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.794	-0.864	25.770	0.250	0.250	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.054	-0.024	21.412	0.016	0.016	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.838	-0.883	25.035	0.213	0.213	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.799	-0.886	27.782	0.158	0.158	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.757	0.863	27.832	-0.173	-0.173	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.807	-0.878	28.924	0.116	0.116	0.000	0.000	0.000	0.000
58	A	60	SER	0	0.026	-0.004	25.755	0.007	0.007	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.784	-0.840	20.949	0.226	0.226	0.000	0.000	0.000	0.000
60	A	62	THR	0	0.018	0.010	19.610	0.002	0.002	0.000	0.000	0.000	0.000
61	A	63	TYR	0	-0.073	-0.073	14.925	0.010	0.010	0.000	0.000	0.000	0.000
62	A	64	PHE	0	0.004	-0.009	12.372	0.010	0.010	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.009	0.009	8.918	-0.044	-0.044	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.029	-0.019	7.549	0.079	0.079	0.000	0.000	0.000	0.000
65	A	67	MET	0	0.008	0.000	3.052	-1.333	-1.225	1.786	-0.560	-1.334	-0.001
66	A	68	SER	0	-0.048	-0.050	1.710	-11.057	-15.796	15.262	-5.881	-4.642	0.033
67	A	69	GLY	0	0.016	0.017	3.527	-2.844	-2.787	0.077	0.161	-0.295	0.002
68	A	70	LYS	1	0.916	0.967	6.796	-3.497	-3.497	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.051	0.026	8.151	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.024	-0.021	8.423	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.010	-0.020	10.523	-0.129	-0.129	0.000	0.000	0.000	0.000
72	A	74	PHE	0	-0.041	-0.004	13.462	0.052	0.052	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.011	0.011	16.131	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.827	0.928	18.587	-0.217	-0.217	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.004	0.001	21.217	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	78	ASN	0	-0.012	0.001	23.863	0.015	0.015	0.000	0.000	0.000	0.000
77	A	79	TRP	0	0.035	0.027	24.436	0.002	0.002	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.027	0.029	29.879	0.002	0.002	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.058	-0.054	33.482	0.001	0.001	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.018	-0.028	30.628	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	83	GLN	0	-0.061	-0.014	30.953	0.014	0.014	0.000	0.000	0.000	0.000
82	A	84	THR	0	-0.069	-0.073	30.484	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.907	-0.961	33.147	0.112	0.112	0.000	0.000	0.000	0.000
84	A	86	GLN	0	-0.057	-0.031	35.100	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.024	-0.015	35.023	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.054	-0.031	33.377	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.924	-0.953	36.127	0.073	0.073	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.919	-0.968	33.878	0.081	0.081	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.018	-0.006	31.473	0.000	0.000	0.000	0.000	0.000	0.000
90	A	92	PHE	0	0.061	0.018	22.512	0.006	0.006	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.763	-0.835	27.692	0.172	0.172	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.032	-0.036	22.006	0.017	0.017	0.000	0.000	0.000	0.000
93	A	95	GLN	0	0.052	0.055	24.732	0.006	0.006	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.779	0.843	22.341	-0.265	-0.265	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.002	-0.002	16.470	0.015	0.015	0.000	0.000	0.000	0.000
96	A	98	TYR	0	-0.001	0.013	17.906	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	99	ILE	0	-0.019	-0.016	12.375	0.050	0.050	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.018	0.021	13.287	-0.062	-0.062	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.874	0.911	14.152	-0.293	-0.293	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.029	-0.016	12.877	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	103	TYR	0	-0.002	-0.001	7.571	0.189	0.189	0.000	0.000	0.000	0.000
102	A	104	GLN	0	-0.034	-0.018	11.151	-0.047	-0.047	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.001	0.002	13.182	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.012	-0.003	7.505	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.001	0.003	9.001	0.111	0.111	0.000	0.000	0.000	0.000
106	A	108	LEU	0	0.022	-0.003	6.471	-0.035	-0.035	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.033	0.016	10.520	-0.033	-0.033	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.799	0.893	14.197	-0.298	-0.298	0.000	0.000	0.000	0.000
109	A	111	GLN	0	0.035	0.017	7.475	0.071	0.071	0.000	0.000	0.000	0.000
110	A	112	LEU	0	0.027	0.008	12.974	-0.034	-0.034	0.000	0.000	0.000	0.000
111	A	113	PHE	0	0.022	0.014	14.383	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.750	-0.849	15.510	0.242	0.242	0.000	0.000	0.000	0.000
113	A	115	PHE	0	0.007	0.004	13.223	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.020	0.006	15.655	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.054	-0.020	18.943	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.874	-0.936	17.426	0.102	0.102	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.808	0.887	17.460	-0.211	-0.211	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.026	0.023	20.216	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	121	GLN	0	-0.041	-0.010	22.463	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	122	ILE	0	-0.048	-0.037	19.080	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.087	-0.057	23.384	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	124	GLY	0	-0.023	-0.008	25.976	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.038	-0.003	28.544	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	126	SER	0	0.032	0.017	30.101	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	127	TRP	0	-0.026	-0.016	30.780	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.001	0.008	24.579	0.008	0.008	0.000	0.000	0.000	0.000
127	A	129	TRP	0	-0.057	-0.044	28.019	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	130	LEU	0	0.011	0.006	25.295	0.015	0.015	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.073	0.040	28.875	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.068	-0.041	28.675	0.013	0.013	0.000	0.000	0.000	0.000
131	A	133	TRP	0	0.054	0.028	30.586	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.752	-0.862	32.885	0.087	0.087	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.873	0.930	34.805	-0.103	-0.103	0.000	0.000	0.000	0.000
134	A	136	ASN	0	-0.018	0.005	26.995	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	137	VAL	0	0.068	0.019	30.114	0.005	0.005	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.935	0.972	23.043	-0.169	-0.169	0.000	0.000	0.000	0.000
137	A	139	ALA	0	0.012	0.007	25.642	0.004	0.004	0.000	0.000	0.000	0.000
138	A	140	GLN	0	-0.008	-0.004	26.673	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.006	-0.004	28.550	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.070	-0.026	21.108	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	143	TYR	0	0.077	0.014	23.203	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.038	0.032	26.289	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.881	0.938	23.598	-0.114	-0.114	0.000	0.000	0.000	0.000
144	A	146	TYR	0	-0.102	-0.070	18.743	0.002	0.002	0.000	0.000	0.000	0.000
145	A	147	GLY	0	-0.010	-0.002	25.249	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	148	PHE	0	-0.022	-0.017	24.891	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.880	-0.927	29.931	0.071	0.071	0.000	0.000	0.000	0.000
148	A	150	GLN	0	-0.052	-0.035	33.662	0.003	0.003	0.000	0.000	0.000	0.000
149	A	151	PHE	0	-0.046	-0.024	33.602	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	152	SER	0	0.041	0.026	37.460	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.846	0.918	37.572	-0.077	-0.077	0.000	0.000	0.000	0.000
152	A	154	HIS	0	0.035	0.037	38.213	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	155	SER	0	-0.006	-0.013	39.325	0.003	0.003	0.000	0.000	0.000	0.000
154	A	156	PHE	0	-0.001	0.013	36.688	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	157	PHE	0	-0.021	-0.024	42.573	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	VAL	0	0.040	0.029	39.195	0.003	0.003	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.014	0.009	42.683	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	160	ASN	0	-0.016	-0.022	45.953	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.856	0.934	39.119	-0.106	-0.106	0.000	0.000	0.000	0.000
160	A	162	VAL	0	0.047	0.021	43.004	0.004	0.004	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.865	-0.916	38.494	0.107	0.107	0.000	0.000	0.000	0.000
162	A	164	THR	0	-0.011	-0.005	38.565	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	165	ASP	-1	-0.859	-0.931	33.055	0.142	0.142	0.000	0.000	0.000	0.000
164	A	166	TRP	0	-0.078	-0.063	33.994	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.027	0.023	33.275	0.009	0.009	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.030	-0.028	29.414	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	169	LYS	1	0.874	0.924	30.736	-0.074	-0.074	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.922	0.966	24.882	-0.114	-0.114	0.000	0.000	0.000	0.000
169	A	171	SER	0	0.041	0.020	29.660	0.001	0.001	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.043	0.008	25.872	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:3:GLN)