FMO DATABASE

FMODB ID: M3KYZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1285030.463201
FMO2-HF: Nuclear repulsion	1227563.061629
FMO2-HF: Total energy	-57467.401572
FMO2-MP2: Total energy	-57637.905973

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.
-2.85	-0.311	2.985	-1.91	-3.613	-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 : 0.012 / q_NPA : 0.007

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	0.004	-0.002	2.451	-2.128	0.353	2.986	-1.902	-3.565	-0.005
4	A	6	VAL	0	-0.013	-0.015	4.799	0.256	0.314	-0.001	-0.008	-0.048	0.000
5	A	7	SER	0	-0.021	-0.007	8.348	0.038	0.038	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.878	-0.932	10.644	-0.527	-0.527	0.000	0.000	0.000	0.000
7	A	9	VAL	0	-0.042	-0.027	11.000	0.006	0.006	0.000	0.000	0.000	0.000
8	A	10	GLN	0	-0.021	-0.020	13.467	0.059	0.059	0.000	0.000	0.000	0.000
9	A	11	PRO	0	-0.012	0.013	16.124	0.028	0.028	0.000	0.000	0.000	0.000
10	A	12	VAL	0	0.006	0.004	18.586	0.026	0.026	0.000	0.000	0.000	0.000
11	A	13	SER	0	0.021	-0.004	21.794	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	14	PRO	0	-0.042	-0.022	24.232	0.006	0.006	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.015	0.021	27.816	0.001	0.001	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.018	-0.008	29.694	0.006	0.006	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.053	-0.042	32.152	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.795	-0.844	34.905	-0.107	-0.107	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.004	0.000	37.924	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	20	PRO	0	-0.031	-0.034	40.890	0.002	0.002	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.017	0.006	44.144	0.003	0.003	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.872	-0.952	42.437	-0.077	-0.077	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.071	-0.036	39.721	0.001	0.001	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.067	0.035	43.840	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.023	-0.010	46.320	0.001	0.001	0.000	0.000	0.000	0.000
24	A	26	GLH	0	-0.022	-0.033	39.217	0.002	0.002	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.026	-0.008	43.504	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.025	0.010	45.756	0.001	0.001	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.807	-0.911	46.704	-0.070	-0.070	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.048	-0.026	42.840	0.000	0.000	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.023	-0.006	46.293	0.000	0.000	0.000	0.000	0.000	0.000
30	A	32	ILE	0	0.012	0.002	49.126	0.002	0.002	0.000	0.000	0.000	0.000
31	A	33	SER	0	-0.029	-0.011	47.655	0.001	0.001	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.083	-0.046	47.663	0.000	0.000	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.043	-0.002	50.240	0.001	0.001	0.000	0.000	0.000	0.000
34	A	36	HIS	0	-0.083	-0.034	51.908	0.003	0.003	0.000	0.000	0.000	0.000
35	A	37	GLN	0	-0.016	-0.006	55.139	0.000	0.000	0.000	0.000	0.000	0.000
36	A	38	GLY	0	-0.007	-0.015	57.390	0.002	0.002	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.969	-0.964	57.594	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.018	-0.016	53.925	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	41	PRO	0	0.012	0.003	53.227	0.002	0.002	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.035	-0.001	55.055	0.000	0.000	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.028	-0.028	52.372	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	44	GLY	0	-0.017	-0.005	55.602	0.001	0.001	0.000	0.000	0.000	0.000
43	A	45	GLN	0	-0.032	-0.026	52.939	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.021	0.011	57.572	0.002	0.002	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.913	-0.938	59.196	-0.039	-0.039	0.000	0.000	0.000	0.000
46	A	48	SER	0	-0.045	-0.034	60.210	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	GLY	0	-0.004	0.000	56.298	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.840	0.949	49.581	0.064	0.064	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.009	-0.016	55.047	0.000	0.000	0.000	0.000	0.000	0.000
50	A	52	TRP	0	-0.037	-0.040	50.023	0.000	0.000	0.000	0.000	0.000	0.000
51	A	53	MET	0	-0.008	0.007	56.406	0.001	0.001	0.000	0.000	0.000	0.000
52	A	54	PHE	0	0.006	-0.003	56.482	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.983	0.992	58.594	0.045	0.045	0.000	0.000	0.000	0.000
54	A	56	TYR	0	-0.039	-0.018	57.788	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.083	0.049	60.543	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	SER	0	-0.112	-0.067	63.250	0.000	0.000	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.034	0.026	64.273	0.001	0.001	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.887	-0.951	62.068	-0.047	-0.047	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.037	-0.015	59.211	0.001	0.001	0.000	0.000	0.000	0.000
60	A	62	PHE	0	-0.007	-0.002	60.045	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.018	0.007	54.284	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	GLN	0	0.011	0.000	56.934	0.001	0.001	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.006	0.000	50.060	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.038	-0.040	54.527	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	GLY	0	-0.009	0.005	52.269	0.001	0.001	0.000	0.000	0.000	0.000
66	A	68	HIS	0	-0.044	-0.027	46.487	0.000	0.000	0.000	0.000	0.000	0.000
67	A	69	THR	0	-0.019	-0.024	48.503	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.877	-0.955	49.588	-0.063	-0.063	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.934	-0.984	52.042	-0.052	-0.052	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.813	-0.858	53.252	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	73	PHE	0	-0.027	-0.034	55.395	0.000	0.000	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.026	0.006	52.627	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	75	THR	0	-0.023	-0.026	55.998	0.001	0.001	0.000	0.000	0.000	0.000
74	A	76	ILE	0	0.016	0.008	55.627	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	77	TRP	0	0.017	-0.009	59.807	0.000	0.000	0.000	0.000	0.000	0.000
76	A	78	SER	0	0.008	-0.016	62.808	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	79	PRO	0	-0.008	0.025	65.206	0.000	0.000	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.014	-0.002	68.284	0.000	0.000	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.021	-0.025	70.678	0.001	0.001	0.000	0.000	0.000	0.000
80	A	82	PRO	0	0.010	0.025	74.407	0.000	0.000	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.011	0.022	76.597	0.001	0.001	0.000	0.000	0.000	0.000
82	A	84	PRO	0	0.030	0.005	79.508	0.000	0.000	0.000	0.000	0.000	0.000
83	A	85	VAL	0	-0.040	-0.036	80.281	0.000	0.000	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.030	-0.012	83.297	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.854	-0.936	85.293	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.766	-0.874	82.709	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.039	0.002	82.403	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.056	-0.037	83.004	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.028	0.034	77.159	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	92	TYR	0	-0.010	-0.051	78.414	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.943	0.973	78.258	0.026	0.026	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.842	0.913	76.205	0.032	0.032	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.028	0.017	73.422	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	96	LEU	0	0.000	-0.011	73.545	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.072	-0.042	74.524	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.017	-0.009	71.412	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	ASN	0	0.007	0.016	69.908	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	100	TRP	0	-0.024	0.004	69.758	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.019	-0.009	66.667	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	THR	0	-0.039	-0.035	66.027	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	103	THR	0	0.001	0.002	65.924	0.000	0.000	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.066	-0.039	61.346	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.793	-0.864	57.340	-0.055	-0.055	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.018	0.016	61.496	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	HIS	0	-0.063	-0.025	63.543	0.000	0.000	0.000	0.000	0.000	0.000
106	A	108	PHE	0	0.019	-0.006	67.331	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	ALA	0	-0.026	-0.010	69.838	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.007	-0.004	71.627	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	ALA	0	-0.002	0.002	70.904	0.000	0.000	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.901	-0.950	69.603	-0.037	-0.037	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.920	-0.955	73.948	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	114	GLN	0	-0.060	-0.033	71.460	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.006	0.003	72.219	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	GLN	0	0.023	-0.003	68.087	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.014	0.009	64.597	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.014	-0.026	63.630	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.062	0.027	60.184	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.067	-0.040	60.048	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.828	0.901	52.552	0.061	0.061	0.000	0.000	0.000	0.000
120	A	122	THR	0	0.037	0.036	55.054	0.000	0.000	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.005	-0.001	50.669	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.033	0.022	50.684	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	125	GLY	0	-0.046	-0.027	48.849	0.001	0.001	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.066	-0.003	48.623	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	127	THR	0	-0.020	-0.054	45.932	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.054	0.005	44.098	0.002	0.002	0.000	0.000	0.000	0.000
127	A	129	GLY	0	-0.008	-0.007	46.149	0.002	0.002	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.784	-0.852	48.030	-0.066	-0.066	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.025	0.019	47.815	0.003	0.003	0.000	0.000	0.000	0.000
130	A	132	SER	0	0.027	0.005	48.775	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.759	0.857	50.864	0.061	0.061	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.018	0.003	53.658	0.002	0.002	0.000	0.000	0.000	0.000
133	A	135	ILE	0	0.027	0.012	52.330	0.002	0.002	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.005	-0.014	53.799	0.001	0.001	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.025	0.005	56.515	0.002	0.002	0.000	0.000	0.000	0.000
136	A	138	VAL	0	0.004	0.008	59.365	0.002	0.002	0.000	0.000	0.000	0.000
137	A	139	ALA	0	0.015	0.009	58.851	0.002	0.002	0.000	0.000	0.000	0.000
138	A	140	THR	0	-0.023	-0.035	59.179	0.001	0.001	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.016	0.007	61.830	0.002	0.002	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.008	-0.021	64.181	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.879	-0.942	63.760	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.933	-0.944	65.331	-0.044	-0.044	0.000	0.000	0.000	0.000
143	A	145	TYR	0	-0.083	-0.075	67.581	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.759	-0.833	69.366	-0.037	-0.037	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.829	-0.904	70.973	-0.035	-0.035	0.000	0.000	0.000	0.000
146	A	148	ALA	0	-0.061	-0.024	72.536	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.003	-0.009	72.866	0.001	0.001	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.760	0.844	71.302	0.037	0.037	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.061	-0.030	77.162	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.865	-0.892	78.556	-0.031	-0.031	0.000	0.000	0.000	0.000
151	A	153	PHE	0	-0.034	-0.017	78.708	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.808	0.912	79.202	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)