FMO DATABASE

FMODB ID: N9Y7Q

Calculation Name: 3E1E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E1E

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LMG0

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:

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	136
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1148515.301596
FMO2-HF: Nuclear repulsion	1096127.788799
FMO2-HF: Total energy	-52387.512797
FMO2-MP2: Total energy	-52537.675783

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:6:GLY)

Summations of interaction energy for fragment #1(A:6:GLY)

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.
0.94	3.033	0.139	-0.921	-1.311	0.002

Interaction energy analysis for fragmet #1(A:6:GLY)

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 : 0.009

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	8	ALA	0	0.004	-0.004	3.417	-0.812	0.498	0.014	-0.630	-0.694	0.002
4	A	9	GLN	0	-0.058	-0.037	3.044	0.415	0.984	0.126	-0.200	-0.495	0.000
5	A	10	LYS	1	0.863	0.944	4.135	1.569	1.783	-0.001	-0.091	-0.122	0.000
6	A	11	VAL	0	-0.013	-0.013	6.127	0.742	0.742	0.000	0.000	0.000	0.000
7	A	12	ARG	1	0.948	0.959	7.557	0.651	0.651	0.000	0.000	0.000	0.000
8	A	13	ASP	-1	-0.844	-0.900	7.885	-1.124	-1.124	0.000	0.000	0.000	0.000
9	A	14	SER	0	-0.002	-0.009	9.828	0.199	0.199	0.000	0.000	0.000	0.000
10	A	15	PHE	0	-0.030	-0.008	11.909	0.112	0.112	0.000	0.000	0.000	0.000
11	A	16	ALA	0	-0.022	-0.012	12.914	0.078	0.078	0.000	0.000	0.000	0.000
12	A	17	ARG	1	0.882	0.941	13.610	0.538	0.538	0.000	0.000	0.000	0.000
13	A	18	GLN	0	0.043	0.028	16.255	0.055	0.055	0.000	0.000	0.000	0.000
14	A	19	PRO	0	0.019	-0.001	18.742	0.013	0.013	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.035	0.014	21.941	0.011	0.011	0.000	0.000	0.000	0.000
16	A	21	MET	0	0.016	0.020	17.642	0.019	0.019	0.000	0.000	0.000	0.000
17	A	22	ALA	0	0.011	0.003	20.794	0.014	0.014	0.000	0.000	0.000	0.000
18	A	23	THR	0	-0.080	-0.038	22.072	0.017	0.017	0.000	0.000	0.000	0.000
19	A	24	LEU	0	-0.020	-0.013	23.772	0.012	0.012	0.000	0.000	0.000	0.000
20	A	25	GLY	0	0.029	0.026	23.457	0.010	0.010	0.000	0.000	0.000	0.000
21	A	26	ALA	0	-0.038	-0.019	20.466	0.009	0.009	0.000	0.000	0.000	0.000
22	A	27	ARG	1	0.840	0.896	17.815	0.097	0.097	0.000	0.000	0.000	0.000
23	A	28	ILE	0	-0.006	-0.005	11.651	0.012	0.012	0.000	0.000	0.000	0.000
24	A	29	ASP	-1	-0.805	-0.893	15.439	-0.083	-0.083	0.000	0.000	0.000	0.000
25	A	30	THR	0	-0.030	-0.015	13.985	0.030	0.030	0.000	0.000	0.000	0.000
26	A	31	LEU	0	-0.009	-0.015	8.672	-0.064	-0.064	0.000	0.000	0.000	0.000
27	A	32	LEU	0	-0.020	-0.006	9.475	0.077	0.077	0.000	0.000	0.000	0.000
28	A	33	PRO	0	0.015	0.002	7.930	-0.099	-0.099	0.000	0.000	0.000	0.000
29	A	34	GLY	0	0.040	0.031	10.058	0.023	0.023	0.000	0.000	0.000	0.000
30	A	35	ARG	1	0.771	0.864	12.498	-0.040	-0.040	0.000	0.000	0.000	0.000
31	A	36	VAL	0	-0.034	-0.007	11.938	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	37	GLU	-1	-0.814	-0.901	14.460	0.010	0.010	0.000	0.000	0.000	0.000
33	A	38	LEU	0	-0.021	0.003	15.642	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	39	CYS	0	-0.072	-0.043	18.721	0.021	0.021	0.000	0.000	0.000	0.000
35	A	40	MET	0	0.010	0.019	21.551	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	41	PRO	0	-0.003	0.010	24.320	0.012	0.012	0.000	0.000	0.000	0.000
37	A	42	TYR	0	-0.031	-0.016	27.567	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.780	-0.901	30.246	-0.083	-0.083	0.000	0.000	0.000	0.000
39	A	44	ARG	1	0.959	0.987	32.147	0.050	0.050	0.000	0.000	0.000	0.000
40	A	45	ALA	0	-0.056	-0.016	32.873	0.003	0.003	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.015	-0.001	28.620	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	47	THR	0	-0.089	-0.049	32.917	0.003	0.003	0.000	0.000	0.000	0.000
43	A	48	GLN	0	-0.027	-0.021	35.734	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	49	GLN	0	-0.017	-0.029	38.625	0.002	0.002	0.000	0.000	0.000	0.000
45	A	50	HIS	0	-0.018	-0.004	41.195	0.000	0.000	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.024	0.043	38.816	0.002	0.002	0.000	0.000	0.000	0.000
47	A	52	PHE	0	0.036	0.007	36.259	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	53	LEU	0	0.034	0.017	29.375	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	54	HIS	0	0.032	0.015	33.285	0.003	0.003	0.000	0.000	0.000	0.000
50	A	55	ALA	0	0.056	0.023	32.055	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	56	GLY	0	0.021	0.008	31.006	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	57	ILE	0	0.015	0.017	27.867	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	58	VAL	0	0.002	-0.004	27.041	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	59	SER	0	-0.013	-0.032	26.347	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	60	THR	0	-0.007	0.000	23.898	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	61	VAL	0	0.023	0.013	21.129	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	62	LEU	0	-0.002	0.010	21.142	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.798	-0.889	21.288	-0.144	-0.144	0.000	0.000	0.000	0.000
59	A	64	SER	0	-0.009	-0.005	18.424	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	65	ALA	0	-0.026	-0.011	17.029	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	66	CYS	0	-0.020	-0.023	16.660	0.002	0.002	0.000	0.000	0.000	0.000
62	A	67	GLY	0	0.024	0.007	16.936	0.007	0.007	0.000	0.000	0.000	0.000
63	A	68	TYR	0	0.016	-0.020	12.454	-0.052	-0.052	0.000	0.000	0.000	0.000
64	A	69	ALA	0	-0.001	0.013	12.074	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	70	ALA	0	0.037	0.012	13.220	0.043	0.043	0.000	0.000	0.000	0.000
66	A	71	PHE	0	-0.043	-0.023	10.272	0.001	0.001	0.000	0.000	0.000	0.000
67	A	72	SER	0	-0.101	-0.057	8.299	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.031	-0.025	8.290	0.167	0.167	0.000	0.000	0.000	0.000
69	A	74	MET	0	-0.083	-0.004	10.741	0.100	0.100	0.000	0.000	0.000	0.000
70	A	75	GLU	-1	-0.888	-0.939	8.782	0.178	0.178	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.918	-0.966	5.515	-1.076	-1.076	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.949	-0.977	7.393	-0.400	-0.400	0.000	0.000	0.000	0.000
73	A	78	ALA	0	-0.055	-0.014	10.748	0.034	0.034	0.000	0.000	0.000	0.000
74	A	79	ALA	0	0.014	0.000	11.632	-0.131	-0.131	0.000	0.000	0.000	0.000
75	A	80	VAL	0	-0.005	0.003	14.253	0.057	0.057	0.000	0.000	0.000	0.000
76	A	81	LEU	0	-0.017	-0.001	16.045	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	82	THR	0	-0.038	-0.037	19.804	0.024	0.024	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.055	-0.031	22.199	0.004	0.004	0.000	0.000	0.000	0.000
79	A	84	GLU	-1	-0.883	-0.929	25.026	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	85	PHE	0	0.046	0.025	25.000	0.000	0.000	0.000	0.000	0.000	0.000
81	A	86	LYS	1	0.903	0.966	27.357	0.030	0.030	0.000	0.000	0.000	0.000
82	A	87	VAL	0	0.004	-0.007	28.909	0.001	0.001	0.000	0.000	0.000	0.000
83	A	88	ASN	0	-0.046	-0.015	30.563	0.001	0.001	0.000	0.000	0.000	0.000
84	A	89	PHE	0	0.025	-0.005	31.093	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	90	LEU	0	-0.041	-0.017	32.027	0.003	0.003	0.000	0.000	0.000	0.000
86	A	91	ASN	0	-0.037	-0.014	34.926	0.004	0.004	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.013	0.018	35.364	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	93	ALA	0	0.013	0.009	32.256	0.001	0.001	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.877	-0.932	34.087	-0.031	-0.031	0.000	0.000	0.000	0.000
90	A	95	GLY	0	0.036	0.010	33.298	0.003	0.003	0.000	0.000	0.000	0.000
91	A	96	GLU	-1	-0.851	-0.930	32.587	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	97	ARG	1	0.836	0.929	25.117	0.037	0.037	0.000	0.000	0.000	0.000
93	A	98	PHE	0	0.003	-0.001	26.747	0.006	0.006	0.000	0.000	0.000	0.000
94	A	99	ALA	0	-0.009	0.000	22.858	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	100	PHE	0	-0.016	-0.012	21.372	0.008	0.008	0.000	0.000	0.000	0.000
96	A	101	ARG	1	0.772	0.866	19.575	0.003	0.003	0.000	0.000	0.000	0.000
97	A	102	ALA	0	0.040	0.020	17.815	0.009	0.009	0.000	0.000	0.000	0.000
98	A	103	GLU	-1	-0.843	-0.921	17.038	0.041	0.041	0.000	0.000	0.000	0.000
99	A	104	VAL	0	-0.032	-0.016	15.337	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	105	VAL	0	-0.047	-0.015	18.145	0.019	0.019	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.906	0.934	20.774	-0.053	-0.053	0.000	0.000	0.000	0.000
102	A	107	PRO	0	0.076	0.058	16.217	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	108	GLY	0	-0.032	-0.038	17.933	0.014	0.014	0.000	0.000	0.000	0.000
104	A	109	ARG	1	0.936	0.964	17.922	-0.084	-0.084	0.000	0.000	0.000	0.000
105	A	110	THR	0	0.065	0.059	17.758	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	111	LEU	0	0.044	0.009	19.660	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	112	THR	0	-0.048	-0.010	16.763	0.030	0.030	0.000	0.000	0.000	0.000
108	A	113	VAL	0	0.014	0.021	19.844	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	114	ALA	0	0.017	0.014	18.962	0.014	0.014	0.000	0.000	0.000	0.000
110	A	115	THR	0	-0.005	0.007	20.941	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	116	ALA	0	0.057	0.014	21.424	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	117	THR	0	-0.036	-0.008	23.088	0.005	0.005	0.000	0.000	0.000	0.000
113	A	118	ALA	0	-0.005	0.003	24.312	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	119	TYR	0	0.005	-0.018	24.400	0.009	0.009	0.000	0.000	0.000	0.000
115	A	120	ALA	0	0.021	0.016	27.953	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	121	PHE	0	-0.020	-0.034	25.830	0.005	0.005	0.000	0.000	0.000	0.000
117	A	122	ARG	1	0.909	0.946	31.438	0.019	0.019	0.000	0.000	0.000	0.000
118	A	123	ASP	-1	-0.862	-0.909	34.675	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	124	GLY	0	-0.063	-0.044	33.066	0.003	0.003	0.000	0.000	0.000	0.000
120	A	125	GLU	-1	-0.862	-0.907	32.556	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	126	GLU	-1	-0.805	-0.869	26.825	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	127	ARG	1	0.827	0.877	31.315	0.016	0.016	0.000	0.000	0.000	0.000
123	A	128	ALA	0	0.020	0.023	29.891	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	129	ILE	0	-0.008	-0.010	29.675	0.002	0.002	0.000	0.000	0.000	0.000
125	A	130	ALA	0	0.002	-0.010	29.237	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	131	THR	0	-0.014	0.007	27.766	0.001	0.001	0.000	0.000	0.000	0.000
127	A	132	MET	0	0.013	0.010	24.892	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	133	THR	0	-0.027	-0.005	25.237	0.007	0.007	0.000	0.000	0.000	0.000
129	A	134	ALA	0	0.025	0.005	22.432	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	135	THR	0	-0.024	-0.032	23.214	0.013	0.013	0.000	0.000	0.000	0.000
131	A	136	LEU	0	-0.017	-0.005	17.888	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	137	MET	0	-0.005	-0.016	19.997	0.030	0.030	0.000	0.000	0.000	0.000
133	A	138	ALA	0	-0.008	-0.011	15.500	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	139	LEU	0	-0.055	-0.039	16.489	0.028	0.028	0.000	0.000	0.000	0.000
135	A	140	ILE	0	0.035	0.012	14.790	-0.041	-0.041	0.000	0.000	0.000	0.000
136	A	141	GLY	0	0.013	0.025	15.289	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLY)