FMO DATABASE

FMODB ID: 9G592

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	OptH
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	-1284703.8666
FMO2-HF: Nuclear repulsion	1227237.303965
FMO2-HF: Total energy	-57466.562635
FMO2-MP2: Total energy	-57637.134705

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.
-2.976	-0.802	2.36	-1.482	-3.053	-0.005

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 : -0.015 / 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	5	MET	0	-0.007	-0.004	2.230	-2.749	-0.633	2.361	-1.475	-3.002	-0.005
4	A	6	VAL	0	-0.006	-0.011	4.862	0.476	0.534	-0.001	-0.007	-0.051	0.000
5	A	7	SER	0	-0.030	-0.012	8.396	-0.026	-0.026	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.879	-0.934	10.697	-0.413	-0.413	0.000	0.000	0.000	0.000
7	A	9	VAL	0	-0.036	-0.023	11.124	0.038	0.038	0.000	0.000	0.000	0.000
8	A	10	GLN	0	-0.033	-0.025	13.503	0.075	0.075	0.000	0.000	0.000	0.000
9	A	11	PRO	0	-0.009	0.012	16.121	0.010	0.010	0.000	0.000	0.000	0.000
10	A	12	VAL	0	0.011	0.009	18.632	0.010	0.010	0.000	0.000	0.000	0.000
11	A	13	SER	0	0.025	-0.005	21.871	0.000	0.000	0.000	0.000	0.000	0.000
12	A	14	PRO	0	-0.050	-0.022	24.288	0.003	0.003	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.019	0.023	27.909	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.025	-0.016	29.733	0.006	0.006	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.057	-0.042	32.187	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.803	-0.853	34.943	-0.074	-0.074	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.001	0.005	37.962	0.001	0.001	0.000	0.000	0.000	0.000
18	A	20	PRO	0	-0.040	-0.038	40.928	0.000	0.000	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.014	0.005	44.184	0.001	0.001	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.870	-0.954	42.511	-0.045	-0.045	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.056	-0.010	40.522	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.080	0.037	43.877	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.006	-0.006	46.402	0.000	0.000	0.000	0.000	0.000	0.000
24	A	26	GLH	0	-0.042	-0.046	39.533	0.000	0.000	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.017	-0.007	43.561	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.020	0.004	45.798	0.000	0.000	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.907	-0.960	46.271	-0.057	-0.057	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.086	-0.036	43.061	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.000	0.000	46.338	0.000	0.000	0.000	0.000	0.000	0.000
30	A	32	ILE	0	0.005	0.001	49.173	0.001	0.001	0.000	0.000	0.000	0.000
31	A	33	SER	0	-0.071	-0.028	46.863	0.001	0.001	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.033	-0.027	47.766	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.044	0.001	50.289	0.001	0.001	0.000	0.000	0.000	0.000
34	A	36	HIS	0	-0.077	-0.031	52.229	0.002	0.002	0.000	0.000	0.000	0.000
35	A	37	GLN	0	0.003	0.000	55.187	0.000	0.000	0.000	0.000	0.000	0.000
36	A	38	GLY	0	-0.015	-0.020	57.439	0.002	0.002	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.946	-0.951	57.639	-0.040	-0.040	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.034	-0.025	54.003	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	41	PRO	0	-0.003	-0.004	53.378	0.001	0.001	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.018	0.007	55.094	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.013	-0.020	52.583	0.000	0.000	0.000	0.000	0.000	0.000
42	A	44	GLY	0	-0.030	-0.011	55.639	0.000	0.000	0.000	0.000	0.000	0.000
43	A	45	GLN	0	-0.043	-0.034	53.191	0.000	0.000	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.017	0.031	57.666	0.001	0.001	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.904	-0.951	59.287	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	48	SER	0	-0.054	-0.028	60.297	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.000	0.001	56.389	0.000	0.000	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.903	0.968	49.630	0.048	0.048	0.000	0.000	0.000	0.000
49	A	51	ILE	0	0.000	-0.010	55.131	0.001	0.001	0.000	0.000	0.000	0.000
50	A	52	TRP	0	-0.014	-0.017	50.382	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	53	MET	0	-0.005	0.003	56.445	0.002	0.002	0.000	0.000	0.000	0.000
52	A	54	PHE	0	0.004	-0.003	56.448	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.987	0.990	58.638	0.035	0.035	0.000	0.000	0.000	0.000
54	A	56	TYR	0	-0.041	-0.019	57.551	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.066	0.045	60.591	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	SER	0	-0.103	-0.073	63.299	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.020	0.027	64.333	0.001	0.001	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.913	-0.960	62.284	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.032	-0.020	59.049	0.001	0.001	0.000	0.000	0.000	0.000
60	A	62	PHE	0	-0.011	-0.006	60.088	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.021	0.011	54.264	0.001	0.001	0.000	0.000	0.000	0.000
62	A	64	GLN	0	0.030	0.003	56.986	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.003	0.003	50.038	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.018	-0.018	54.596	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	GLY	0	-0.012	0.003	52.358	0.001	0.001	0.000	0.000	0.000	0.000
66	A	68	HIS	0	-0.041	-0.024	47.143	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	69	THR	0	-0.013	-0.027	48.587	0.000	0.000	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.914	-0.971	49.455	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.929	-0.988	52.111	-0.026	-0.026	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.841	-0.879	53.278	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	73	PHE	0	-0.013	-0.028	55.462	0.001	0.001	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.017	0.010	52.940	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	75	THR	0	-0.062	-0.050	56.038	0.001	0.001	0.000	0.000	0.000	0.000
74	A	76	ILE	0	0.022	0.006	55.806	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	77	TRP	0	0.020	-0.011	59.849	0.001	0.001	0.000	0.000	0.000	0.000
76	A	78	SER	0	0.010	-0.006	62.851	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	79	PRO	0	-0.036	0.009	65.251	0.001	0.001	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.057	0.018	68.376	0.000	0.000	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.037	-0.036	70.724	0.000	0.000	0.000	0.000	0.000	0.000
80	A	82	PRO	0	-0.008	0.016	74.453	0.000	0.000	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.012	0.025	76.641	0.000	0.000	0.000	0.000	0.000	0.000
82	A	84	PRO	0	0.026	0.004	79.552	0.000	0.000	0.000	0.000	0.000	0.000
83	A	85	VAL	0	-0.016	-0.022	80.655	0.000	0.000	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.040	-0.018	83.342	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.858	-0.946	85.337	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.847	-0.942	82.675	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.029	0.003	82.449	0.000	0.000	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.042	-0.021	83.051	0.000	0.000	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.024	0.031	77.328	0.000	0.000	0.000	0.000	0.000	0.000
90	A	92	TYR	0	0.034	-0.007	78.463	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.947	0.978	78.305	0.015	0.015	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.892	0.960	75.903	0.019	0.019	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.025	0.014	73.489	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	LEU	0	0.002	-0.012	73.593	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.072	-0.035	74.572	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.021	-0.013	71.424	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	ASN	0	0.027	0.030	69.950	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	100	TRP	0	-0.029	0.006	69.805	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.022	-0.011	66.919	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	THR	0	-0.035	-0.033	66.077	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.011	-0.006	65.979	0.000	0.000	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.066	-0.036	61.322	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.794	-0.885	57.595	-0.029	-0.029	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.022	0.012	61.542	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	HIS	0	-0.056	-0.017	63.589	0.001	0.001	0.000	0.000	0.000	0.000
106	A	108	PHE	0	0.013	-0.011	67.377	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	109	ALA	0	-0.029	-0.016	69.949	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	ILE	0	0.001	0.002	71.670	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	ALA	0	-0.017	-0.014	70.958	0.000	0.000	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.940	-0.965	69.476	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.919	-0.952	73.987	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	114	GLN	0	-0.065	-0.032	71.038	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.004	0.007	72.213	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	GLN	0	0.005	-0.013	67.997	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.006	0.025	64.508	0.001	0.001	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.021	-0.031	63.539	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.068	0.033	60.236	0.001	0.001	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.041	-0.025	60.113	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.859	0.936	52.509	0.033	0.033	0.000	0.000	0.000	0.000
120	A	122	THR	0	0.048	0.044	55.100	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.014	0.000	50.948	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.040	0.022	50.722	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	125	GLY	0	-0.047	-0.027	48.889	0.001	0.001	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.058	0.002	48.492	0.000	0.000	0.000	0.000	0.000	0.000
125	A	127	THR	0	-0.035	-0.065	45.977	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.053	0.003	44.165	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	GLY	0	-0.015	-0.009	46.194	0.000	0.000	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.794	-0.870	48.078	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.031	0.022	47.906	0.001	0.001	0.000	0.000	0.000	0.000
130	A	132	SER	0	-0.013	-0.007	48.914	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.825	0.901	50.912	0.033	0.033	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.006	-0.004	53.707	0.001	0.001	0.000	0.000	0.000	0.000
133	A	135	ILE	0	0.026	0.011	52.429	0.001	0.001	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.006	-0.010	53.801	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.022	-0.009	56.564	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	VAL	0	-0.004	0.003	59.414	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	ALA	0	0.018	0.004	58.920	0.001	0.001	0.000	0.000	0.000	0.000
138	A	140	THR	0	-0.025	-0.021	59.102	0.001	0.001	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.022	0.006	61.881	0.001	0.001	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.021	-0.027	64.223	0.001	0.001	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.887	-0.951	63.887	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.893	-0.917	65.478	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	145	TYR	0	-0.106	-0.087	67.632	0.001	0.001	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.796	-0.851	68.723	-0.027	-0.027	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.920	-0.976	70.461	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	148	ALA	0	-0.055	-0.030	72.584	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.003	-0.011	73.020	0.001	0.001	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.922	0.955	71.842	0.025	0.025	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.061	-0.025	77.213	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.900	-0.942	78.825	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	153	PHE	0	-0.042	-0.016	78.774	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.831	0.935	78.977	0.021	0.021	0.000	0.000	0.000	0.000

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