FMO DATABASE

FMODB ID: 7G87K

Calculation Name: 2PLG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PLG

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DKM0

Base Structure: X-ray

Registration Date: 2023-06-21

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	152
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1285961.843548
FMO2-HF: Nuclear repulsion	1228494.273983
FMO2-HF: Total energy	-57467.569565
FMO2-MP2: Total energy	-57638.108515

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:3:LEU)

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

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.
-3.18	-0.476	2.672	-1.865	-3.511	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.008

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	MET	0	0.002	-0.003	2.396	-2.356	0.292	2.673	-1.857	-3.464	-0.006
4	A	6	VAL	0	-0.006	-0.012	4.900	0.219	0.275	-0.001	-0.008	-0.047	0.000
5	A	7	SER	0	-0.010	0.005	8.590	0.025	0.025	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.880	-0.939	10.703	-0.560	-0.560	0.000	0.000	0.000	0.000
7	A	9	VAL	0	-0.047	-0.031	10.895	0.022	0.022	0.000	0.000	0.000	0.000
8	A	10	GLN	0	-0.008	-0.008	13.411	0.053	0.053	0.000	0.000	0.000	0.000
9	A	11	PRO	0	-0.018	0.007	16.461	0.026	0.026	0.000	0.000	0.000	0.000
10	A	12	VAL	0	-0.014	-0.007	18.606	0.030	0.030	0.000	0.000	0.000	0.000
11	A	13	SER	0	0.004	-0.010	21.741	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	14	PRO	0	-0.026	-0.013	24.390	0.008	0.008	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.022	0.023	27.901	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.014	-0.012	29.897	0.006	0.006	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.058	-0.032	32.302	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.785	-0.854	34.851	-0.111	-0.111	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.014	-0.011	38.075	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	20	PRO	0	-0.061	-0.036	41.130	0.002	0.002	0.000	0.000	0.000	0.000
19	A	21	LEU	0	0.008	0.019	44.461	0.003	0.003	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.876	-0.953	42.671	-0.082	-0.082	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.055	-0.032	39.671	0.002	0.002	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.041	0.021	43.803	0.000	0.000	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.015	-0.011	46.503	0.001	0.001	0.000	0.000	0.000	0.000
24	A	26	GLH	0	-0.009	-0.023	39.544	0.002	0.002	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.027	0.013	43.861	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.023	0.013	46.161	0.001	0.001	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.797	-0.885	47.138	-0.072	-0.072	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.041	-0.044	43.089	0.000	0.000	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.009	0.005	46.530	0.000	0.000	0.000	0.000	0.000	0.000
30	A	32	ILE	0	0.033	0.017	49.401	0.001	0.001	0.000	0.000	0.000	0.000
31	A	33	SER	0	-0.050	-0.027	47.797	0.001	0.001	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.090	-0.046	47.732	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.042	-0.007	50.084	0.001	0.001	0.000	0.000	0.000	0.000
34	A	36	HIS	0	-0.074	-0.034	51.685	0.003	0.003	0.000	0.000	0.000	0.000
35	A	37	GLN	0	-0.042	-0.019	55.558	0.001	0.001	0.000	0.000	0.000	0.000
36	A	38	GLY	0	-0.007	-0.014	57.889	0.002	0.002	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.949	-0.962	57.759	-0.049	-0.049	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.025	-0.017	54.349	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	41	PRO	0	0.001	0.002	53.255	0.002	0.002	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.011	0.017	54.792	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.023	-0.024	52.335	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	44	GLY	0	-0.024	-0.011	55.622	0.001	0.001	0.000	0.000	0.000	0.000
43	A	45	GLN	0	-0.023	-0.017	53.164	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.006	0.010	57.665	0.002	0.002	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.915	-0.938	59.544	-0.042	-0.042	0.000	0.000	0.000	0.000
46	A	48	SER	0	-0.009	-0.018	60.637	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.001	0.000	56.569	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.816	0.939	49.776	0.066	0.066	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.011	-0.013	55.092	0.000	0.000	0.000	0.000	0.000	0.000
50	A	52	TRP	0	-0.044	-0.054	50.317	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	53	MET	0	-0.018	-0.005	56.598	0.001	0.001	0.000	0.000	0.000	0.000
52	A	54	PHE	0	-0.009	-0.011	56.565	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.964	0.992	58.679	0.045	0.045	0.000	0.000	0.000	0.000
54	A	56	TYR	0	-0.044	-0.035	57.951	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.077	0.048	60.745	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	SER	0	-0.083	-0.075	63.315	0.000	0.000	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.010	0.022	64.889	0.001	0.001	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.870	-0.951	61.808	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.025	-0.002	59.372	0.001	0.001	0.000	0.000	0.000	0.000
60	A	62	PHE	0	-0.003	0.002	60.022	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.010	-0.006	54.515	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.020	-0.026	56.985	0.001	0.001	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.001	-0.004	50.245	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.050	-0.053	54.782	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.011	0.002	52.330	0.001	0.001	0.000	0.000	0.000	0.000
66	A	68	HIS	0	-0.035	-0.016	46.519	0.000	0.000	0.000	0.000	0.000	0.000
67	A	69	THR	0	-0.026	-0.028	48.767	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.846	-0.935	49.830	-0.067	-0.067	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.890	-0.950	52.214	-0.055	-0.055	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.777	-0.816	53.277	-0.055	-0.055	0.000	0.000	0.000	0.000
71	A	73	PHE	0	-0.017	-0.021	55.406	0.000	0.000	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.017	0.014	52.792	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	75	THR	0	-0.029	-0.021	55.962	0.002	0.002	0.000	0.000	0.000	0.000
74	A	76	ILE	0	0.015	0.008	55.841	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	77	TRP	0	-0.015	-0.016	59.941	0.000	0.000	0.000	0.000	0.000	0.000
76	A	78	SER	0	0.023	-0.003	62.876	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	79	PRO	0	-0.016	0.023	65.316	0.001	0.001	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.000	-0.005	68.538	0.000	0.000	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.021	-0.021	70.959	0.001	0.001	0.000	0.000	0.000	0.000
80	A	82	PRO	0	0.026	0.031	74.755	0.000	0.000	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.013	0.023	76.685	0.001	0.001	0.000	0.000	0.000	0.000
82	A	84	PRO	0	0.018	0.004	79.774	0.000	0.000	0.000	0.000	0.000	0.000
83	A	85	VAL	0	-0.048	-0.041	80.356	0.000	0.000	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.022	-0.006	83.472	0.001	0.001	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.845	-0.930	85.321	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.756	-0.866	82.731	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.039	-0.002	82.494	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.071	-0.047	83.520	0.000	0.000	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.037	0.037	77.181	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	92	TYR	0	-0.008	-0.046	78.176	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.932	0.975	78.073	0.027	0.027	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.843	0.915	75.921	0.032	0.032	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.017	0.009	73.556	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.006	-0.009	73.481	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.071	-0.048	74.377	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.032	-0.010	71.208	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	ASN	0	0.046	0.024	69.744	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	100	TRP	0	-0.036	-0.002	69.764	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.025	-0.022	66.570	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	THR	0	-0.058	-0.025	66.146	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	103	THR	0	0.005	-0.007	66.073	0.000	0.000	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.033	-0.024	61.382	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.810	-0.871	57.428	-0.056	-0.056	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.010	0.016	61.479	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	HIS	0	-0.077	-0.036	63.549	0.000	0.000	0.000	0.000	0.000	0.000
106	A	108	PHE	0	0.055	0.017	67.338	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	ALA	0	-0.038	-0.013	69.794	0.000	0.000	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.005	-0.006	71.584	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	ALA	0	0.006	0.009	71.126	0.000	0.000	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.873	-0.930	69.197	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.910	-0.950	73.736	-0.030	-0.030	0.000	0.000	0.000	0.000
112	A	114	GLN	0	-0.067	-0.042	71.547	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.012	-0.006	72.400	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	GLN	0	0.010	-0.014	68.349	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.005	0.004	64.793	0.001	0.001	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.004	-0.018	63.855	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.050	0.022	60.143	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.052	-0.043	59.870	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.783	0.881	52.647	0.063	0.063	0.000	0.000	0.000	0.000
120	A	122	THR	0	0.013	0.004	55.463	0.000	0.000	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.031	-0.023	50.838	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.023	0.004	51.129	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	125	GLY	0	-0.046	-0.025	49.037	0.001	0.001	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.074	-0.003	48.831	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	127	THR	0	-0.030	-0.057	45.833	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.054	0.000	44.335	0.003	0.003	0.000	0.000	0.000	0.000
127	A	129	GLY	0	-0.009	0.004	46.373	0.002	0.002	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.776	-0.854	48.376	-0.069	-0.069	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.029	0.020	47.777	0.003	0.003	0.000	0.000	0.000	0.000
130	A	132	SER	0	0.040	0.012	48.937	0.002	0.002	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.747	0.853	51.034	0.062	0.062	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.016	0.002	53.802	0.002	0.002	0.000	0.000	0.000	0.000
133	A	135	ILE	0	0.028	0.013	52.428	0.002	0.002	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.017	-0.022	53.908	0.001	0.001	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.034	0.001	56.567	0.002	0.002	0.000	0.000	0.000	0.000
136	A	138	VAL	0	-0.002	0.003	59.563	0.002	0.002	0.000	0.000	0.000	0.000
137	A	139	ALA	0	-0.006	0.002	58.741	0.002	0.002	0.000	0.000	0.000	0.000
138	A	140	THR	0	-0.042	-0.041	59.350	0.002	0.002	0.000	0.000	0.000	0.000
139	A	141	LEU	0	0.000	0.002	61.961	0.002	0.002	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.004	0.003	64.233	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.866	-0.932	63.848	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.937	-0.962	64.996	-0.045	-0.045	0.000	0.000	0.000	0.000
143	A	145	TYR	0	-0.064	-0.054	67.625	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.761	-0.820	69.634	-0.038	-0.038	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.823	-0.915	71.349	-0.035	-0.035	0.000	0.000	0.000	0.000
146	A	148	ALA	0	-0.053	-0.010	72.828	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.001	-0.014	72.974	0.001	0.001	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.753	0.842	71.181	0.038	0.038	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.052	-0.027	77.284	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.867	-0.894	78.347	-0.031	-0.031	0.000	0.000	0.000	0.000
151	A	153	PHE	0	-0.027	-0.021	78.469	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.782	0.895	79.286	0.030	0.030	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)