FMO DATABASE

FMODB ID: JL5R9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1147626.630961
FMO2-HF: Nuclear repulsion	1095238.838331
FMO2-HF: Total energy	-52387.79263
FMO2-MP2: Total energy	-52537.923712

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.
-0.314	1.348	0.027	-0.697	-0.991	0.001

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 : 0.070 / q_NPA : 0.023

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	0.016	0.007	3.881	-1.123	-0.131	-0.001	-0.445	-0.545	0.001
4	A	9	GLN	0	-0.037	-0.021	3.307	0.480	0.905	0.029	-0.137	-0.317	0.000
5	A	10	LYS	1	0.819	0.913	4.052	1.716	1.961	-0.001	-0.115	-0.129	0.000
6	A	11	VAL	0	-0.003	-0.001	5.914	0.645	0.645	0.000	0.000	0.000	0.000
7	A	12	ARG	1	0.929	0.949	8.095	0.460	0.460	0.000	0.000	0.000	0.000
8	A	13	ASP	-1	-0.810	-0.891	8.286	-0.737	-0.737	0.000	0.000	0.000	0.000
9	A	14	SER	0	0.005	0.005	10.119	0.154	0.154	0.000	0.000	0.000	0.000
10	A	15	PHE	0	-0.023	-0.006	12.151	0.105	0.105	0.000	0.000	0.000	0.000
11	A	16	ALA	0	-0.025	-0.008	13.176	0.070	0.070	0.000	0.000	0.000	0.000
12	A	17	ARG	1	0.824	0.904	12.310	0.522	0.522	0.000	0.000	0.000	0.000
13	A	18	GLN	0	0.056	0.043	16.385	0.040	0.040	0.000	0.000	0.000	0.000
14	A	19	PRO	0	0.033	0.010	18.679	0.018	0.018	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.018	0.027	21.543	0.015	0.015	0.000	0.000	0.000	0.000
16	A	21	MET	0	0.019	0.013	17.839	0.022	0.022	0.000	0.000	0.000	0.000
17	A	22	ALA	0	0.021	0.006	20.864	0.017	0.017	0.000	0.000	0.000	0.000
18	A	23	THR	0	-0.067	-0.046	22.236	0.017	0.017	0.000	0.000	0.000	0.000
19	A	24	LEU	0	-0.030	-0.014	23.947	0.012	0.012	0.000	0.000	0.000	0.000
20	A	25	GLY	0	0.015	0.014	24.307	0.010	0.010	0.000	0.000	0.000	0.000
21	A	26	ALA	0	-0.031	-0.010	21.081	0.010	0.010	0.000	0.000	0.000	0.000
22	A	27	ARG	1	0.821	0.876	18.195	0.037	0.037	0.000	0.000	0.000	0.000
23	A	28	ILE	0	0.020	0.010	11.958	0.013	0.013	0.000	0.000	0.000	0.000
24	A	29	ASP	-1	-0.791	-0.855	15.260	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	30	THR	0	-0.030	-0.023	13.761	0.030	0.030	0.000	0.000	0.000	0.000
26	A	31	LEU	0	0.001	-0.004	8.631	-0.067	-0.067	0.000	0.000	0.000	0.000
27	A	32	LEU	0	-0.007	0.008	10.051	0.119	0.119	0.000	0.000	0.000	0.000
28	A	33	PRO	0	0.016	0.003	8.160	-0.123	-0.123	0.000	0.000	0.000	0.000
29	A	34	GLY	0	0.048	0.033	10.389	-0.042	-0.042	0.000	0.000	0.000	0.000
30	A	35	ARG	1	0.768	0.861	12.978	-0.203	-0.203	0.000	0.000	0.000	0.000
31	A	36	VAL	0	-0.026	-0.010	12.351	0.013	0.013	0.000	0.000	0.000	0.000
32	A	37	GLU	-1	-0.832	-0.901	14.842	0.093	0.093	0.000	0.000	0.000	0.000
33	A	38	LEU	0	0.001	0.005	15.750	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	39	CYS	0	-0.094	-0.055	18.735	0.017	0.017	0.000	0.000	0.000	0.000
35	A	40	MET	0	0.015	0.017	21.849	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	41	PRO	0	0.012	0.017	24.669	0.012	0.012	0.000	0.000	0.000	0.000
37	A	42	TYR	0	-0.043	-0.030	27.880	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.816	-0.914	30.994	-0.057	-0.057	0.000	0.000	0.000	0.000
39	A	44	ARG	1	0.991	0.997	32.635	0.033	0.033	0.000	0.000	0.000	0.000
40	A	45	ALA	0	-0.059	-0.020	33.111	0.001	0.001	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.015	0.003	28.790	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	47	THR	0	-0.073	-0.034	32.915	0.003	0.003	0.000	0.000	0.000	0.000
43	A	48	GLN	0	-0.005	-0.014	35.937	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	49	GLN	0	-0.025	-0.021	39.017	0.002	0.002	0.000	0.000	0.000	0.000
45	A	50	HIS	0	-0.024	-0.010	41.513	0.001	0.001	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.017	0.035	39.185	0.002	0.002	0.000	0.000	0.000	0.000
47	A	52	PHE	0	0.049	0.021	36.555	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	53	LEU	0	0.034	0.010	29.618	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	54	HIS	0	0.016	0.005	33.286	0.003	0.003	0.000	0.000	0.000	0.000
50	A	55	ALA	0	0.053	0.019	31.975	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	56	GLY	0	0.016	0.018	30.943	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	57	ILE	0	0.026	0.026	27.822	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.005	-0.009	26.990	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	59	SER	0	-0.003	-0.025	26.455	0.002	0.002	0.000	0.000	0.000	0.000
55	A	60	THR	0	-0.012	-0.010	24.007	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	61	VAL	0	0.012	0.015	21.386	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	62	LEU	0	0.002	0.006	21.102	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.791	-0.880	21.414	-0.101	-0.101	0.000	0.000	0.000	0.000
59	A	64	SER	0	-0.016	-0.015	18.534	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	65	ALA	0	-0.023	-0.010	17.083	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	66	CYS	0	-0.033	-0.021	16.689	0.017	0.017	0.000	0.000	0.000	0.000
62	A	67	GLY	0	0.034	0.011	16.806	0.013	0.013	0.000	0.000	0.000	0.000
63	A	68	TYR	0	-0.008	-0.042	12.167	-0.047	-0.047	0.000	0.000	0.000	0.000
64	A	69	ALA	0	0.002	0.010	12.077	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	70	ALA	0	0.028	0.014	13.058	0.069	0.069	0.000	0.000	0.000	0.000
66	A	71	PHE	0	-0.028	-0.023	10.174	0.004	0.004	0.000	0.000	0.000	0.000
67	A	72	SER	0	-0.070	-0.042	8.135	-0.083	-0.083	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.030	-0.021	7.914	0.380	0.380	0.000	0.000	0.000	0.000
69	A	74	MET	0	-0.092	-0.004	9.495	0.016	0.016	0.000	0.000	0.000	0.000
70	A	75	GLU	-1	-0.890	-0.952	7.601	-0.190	-0.190	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.948	-0.963	5.240	-2.084	-2.084	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.931	-0.979	6.909	-0.518	-0.518	0.000	0.000	0.000	0.000
73	A	78	ALA	0	-0.066	-0.008	10.233	0.086	0.086	0.000	0.000	0.000	0.000
74	A	79	ALA	0	0.036	0.016	10.979	-0.116	-0.116	0.000	0.000	0.000	0.000
75	A	80	VAL	0	-0.003	-0.018	13.589	0.054	0.054	0.000	0.000	0.000	0.000
76	A	81	LEU	0	-0.035	-0.006	15.408	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	82	THR	0	-0.037	-0.035	19.201	0.023	0.023	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.046	-0.028	21.507	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	84	GLU	-1	-0.862	-0.929	24.361	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	85	PHE	0	0.038	0.013	24.866	0.002	0.002	0.000	0.000	0.000	0.000
81	A	86	LYS	1	0.895	0.968	26.878	0.009	0.009	0.000	0.000	0.000	0.000
82	A	87	VAL	0	0.004	-0.001	28.889	0.005	0.005	0.000	0.000	0.000	0.000
83	A	88	ASN	0	-0.029	-0.015	30.300	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	89	PHE	0	0.027	0.001	31.129	0.000	0.000	0.000	0.000	0.000	0.000
85	A	90	LEU	0	-0.050	-0.025	32.322	0.002	0.002	0.000	0.000	0.000	0.000
86	A	91	ASN	0	-0.030	-0.014	35.054	0.002	0.002	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.006	0.020	35.644	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	93	ALA	0	0.018	0.010	32.452	0.002	0.002	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.843	-0.907	34.183	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	95	GLY	0	0.044	0.018	33.470	0.004	0.004	0.000	0.000	0.000	0.000
91	A	96	GLU	-1	-0.862	-0.938	32.939	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	97	ARG	1	0.809	0.918	25.150	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	98	PHE	0	0.019	0.008	26.883	0.005	0.005	0.000	0.000	0.000	0.000
94	A	99	ALA	0	-0.017	-0.016	23.004	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	100	PHE	0	-0.015	-0.013	21.440	0.002	0.002	0.000	0.000	0.000	0.000
96	A	101	ARG	1	0.763	0.860	19.812	-0.054	-0.054	0.000	0.000	0.000	0.000
97	A	102	ALA	0	0.029	0.007	18.081	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	103	GLU	-1	-0.843	-0.916	17.197	0.157	0.157	0.000	0.000	0.000	0.000
99	A	104	VAL	0	-0.021	-0.011	14.840	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	105	VAL	0	-0.009	0.009	18.039	0.024	0.024	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.904	0.936	20.041	-0.072	-0.072	0.000	0.000	0.000	0.000
102	A	107	PRO	0	0.075	0.051	15.245	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	108	GLY	0	-0.027	-0.030	16.636	0.004	0.004	0.000	0.000	0.000	0.000
104	A	109	ARG	1	0.978	0.983	16.253	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	110	THR	0	0.014	0.021	17.200	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	111	LEU	0	0.042	0.026	18.731	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	112	THR	0	-0.061	-0.021	15.887	0.035	0.035	0.000	0.000	0.000	0.000
108	A	113	VAL	0	0.003	0.008	18.871	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	114	ALA	0	0.006	0.007	18.645	0.025	0.025	0.000	0.000	0.000	0.000
110	A	115	THR	0	-0.041	-0.041	20.613	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	116	ALA	0	0.060	0.021	21.580	0.008	0.008	0.000	0.000	0.000	0.000
112	A	117	THR	0	-0.066	-0.030	23.236	0.000	0.000	0.000	0.000	0.000	0.000
113	A	118	ALA	0	0.002	0.013	24.480	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	119	TYR	0	0.030	-0.005	24.564	0.008	0.008	0.000	0.000	0.000	0.000
115	A	120	ALA	0	0.022	0.014	27.897	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	121	PHE	0	0.012	-0.013	26.057	0.007	0.007	0.000	0.000	0.000	0.000
117	A	122	ARG	1	0.885	0.931	31.618	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	123	ASP	-1	-0.881	-0.938	34.587	0.005	0.005	0.000	0.000	0.000	0.000
119	A	124	GLY	0	-0.057	-0.030	33.460	0.002	0.002	0.000	0.000	0.000	0.000
120	A	125	GLU	-1	-0.855	-0.899	32.694	0.023	0.023	0.000	0.000	0.000	0.000
121	A	126	GLU	-1	-0.801	-0.864	26.917	0.034	0.034	0.000	0.000	0.000	0.000
122	A	127	ARG	1	0.812	0.864	31.379	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	128	ALA	0	0.023	0.019	30.099	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	129	ILE	0	-0.022	-0.005	29.632	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	130	ALA	0	0.010	-0.004	29.126	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	131	THR	0	-0.016	-0.002	27.818	0.004	0.004	0.000	0.000	0.000	0.000
127	A	132	MET	0	0.002	0.005	24.719	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	133	THR	0	-0.018	0.017	25.124	0.010	0.010	0.000	0.000	0.000	0.000
129	A	134	ALA	0	0.049	0.017	22.218	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	135	THR	0	-0.050	-0.022	22.312	0.013	0.013	0.000	0.000	0.000	0.000
131	A	136	LEU	0	-0.011	-0.004	17.525	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	137	MET	0	-0.009	-0.021	18.934	0.027	0.027	0.000	0.000	0.000	0.000
133	A	138	ALA	0	0.009	0.001	14.478	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	139	LEU	0	-0.031	-0.028	15.371	0.030	0.030	0.000	0.000	0.000	0.000
135	A	140	ILE	0	0.018	0.005	13.879	-0.054	-0.054	0.000	0.000	0.000	0.000
136	A	141	GLY	0	0.008	0.022	15.112	0.025	0.025	0.000	0.000	0.000	0.000

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