FMO DATABASE

FMODB ID: LJ939

Calculation Name: 2ES9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ES9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZRJ2

Base Structure: X-ray

Registration Date: 2023-06-19

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	100
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-737664.88304
FMO2-HF: Nuclear repulsion	698909.53769
FMO2-HF: Total energy	-38755.34535
FMO2-MP2: Total energy	-38868.653548

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:11:THR)

Summations of interaction energy for fragment #1(A:11:THR)

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.
-42	-43.327	31.557	-14.014	-16.214	-0.111

Interaction energy analysis for fragmet #1(A:11:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.021

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	13	ILE	0	0.026	0.006	2.061	-4.863	-2.583	2.607	-1.780	-3.107	-0.001
4	A	14	GLU	-1	-0.852	-0.922	1.875	-22.522	-22.799	13.593	-6.471	-6.845	-0.072
5	A	15	LYS	1	0.859	0.930	4.141	-1.183	-0.675	0.001	-0.199	-0.309	0.000
6	A	16	ALA	0	0.020	0.001	5.969	-0.277	-0.277	0.000	0.000	0.000	0.000
7	A	17	LEU	0	-0.012	-0.013	6.169	-0.158	-0.158	0.000	0.000	0.000	0.000
8	A	18	ASP	-1	-0.788	-0.867	7.182	0.343	0.343	0.000	0.000	0.000	0.000
9	A	19	PHE	0	-0.072	-0.039	9.700	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	20	ILE	0	-0.041	-0.022	11.564	-0.063	-0.063	0.000	0.000	0.000	0.000
11	A	21	GLY	0	0.045	0.017	12.607	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	22	GLY	0	-0.036	-0.006	14.128	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	23	MET	0	-0.097	-0.020	15.910	0.011	0.011	0.000	0.000	0.000	0.000
14	A	24	ASN	0	-0.003	-0.018	18.541	-0.038	-0.038	0.000	0.000	0.000	0.000
15	A	25	THR	0	0.011	-0.001	16.916	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	26	SER	0	0.033	0.020	20.040	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	27	ALA	0	-0.038	-0.007	23.586	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	28	SER	0	0.005	-0.011	24.069	0.006	0.006	0.000	0.000	0.000	0.000
19	A	29	VAL	0	-0.035	-0.015	25.590	0.004	0.004	0.000	0.000	0.000	0.000
20	A	30	PRO	0	0.011	0.018	21.246	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	31	HIS	0	0.037	0.034	23.358	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	32	SER	0	0.018	-0.006	23.604	0.012	0.012	0.000	0.000	0.000	0.000
23	A	33	MET	0	-0.007	0.017	22.968	0.014	0.014	0.000	0.000	0.000	0.000
24	A	34	ASP	-1	-0.759	-0.880	19.718	0.233	0.233	0.000	0.000	0.000	0.000
25	A	35	GLU	-1	-0.795	-0.896	18.869	0.232	0.232	0.000	0.000	0.000	0.000
26	A	36	SER	0	-0.071	-0.051	19.608	0.023	0.023	0.000	0.000	0.000	0.000
27	A	37	THR	0	-0.006	-0.021	15.921	0.032	0.032	0.000	0.000	0.000	0.000
28	A	38	ALA	0	0.036	0.018	14.749	0.063	0.063	0.000	0.000	0.000	0.000
29	A	39	LYS	1	0.772	0.876	14.699	-0.197	-0.197	0.000	0.000	0.000	0.000
30	A	40	GLY	0	-0.004	0.003	16.183	0.028	0.028	0.000	0.000	0.000	0.000
31	A	41	ILE	0	0.009	0.005	10.199	0.055	0.055	0.000	0.000	0.000	0.000
32	A	42	LEU	0	-0.010	-0.006	10.941	0.137	0.137	0.000	0.000	0.000	0.000
33	A	43	LYS	1	0.789	0.872	12.244	-0.415	-0.415	0.000	0.000	0.000	0.000
34	A	44	TYR	0	0.022	0.009	11.875	0.025	0.025	0.000	0.000	0.000	0.000
35	A	45	LEU	0	0.032	0.011	6.357	0.005	0.005	0.000	0.000	0.000	0.000
36	A	46	HIS	0	0.003	0.003	9.974	0.131	0.131	0.000	0.000	0.000	0.000
37	A	47	ASP	-1	-0.851	-0.909	12.285	0.496	0.496	0.000	0.000	0.000	0.000
38	A	48	LEU	0	-0.069	-0.029	9.745	-0.090	-0.090	0.000	0.000	0.000	0.000
39	A	49	GLY	0	-0.006	0.009	10.778	0.046	0.046	0.000	0.000	0.000	0.000
40	A	50	VAL	0	-0.058	-0.029	5.074	0.023	0.097	-0.001	-0.002	-0.070	0.000
41	A	51	PRO	0	0.009	0.005	7.562	0.197	0.197	0.000	0.000	0.000	0.000
42	A	52	VAL	0	-0.004	-0.003	6.592	0.118	0.118	0.000	0.000	0.000	0.000
43	A	53	SER	0	-0.024	-0.038	8.916	-0.106	-0.106	0.000	0.000	0.000	0.000
44	A	54	PRO	0	0.013	-0.012	11.773	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	55	GLU	-1	-0.801	-0.883	12.914	0.189	0.189	0.000	0.000	0.000	0.000
46	A	56	VAL	0	-0.006	0.009	7.288	-0.080	-0.080	0.000	0.000	0.000	0.000
47	A	57	VAL	0	-0.026	-0.017	10.686	-0.072	-0.072	0.000	0.000	0.000	0.000
48	A	58	VAL	0	-0.037	-0.029	12.164	-0.044	-0.044	0.000	0.000	0.000	0.000
49	A	59	ALA	0	0.037	0.031	11.923	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	60	ARG	1	0.761	0.862	7.409	0.236	0.236	0.000	0.000	0.000	0.000
51	A	61	GLY	0	0.040	0.002	12.107	0.000	0.000	0.000	0.000	0.000	0.000
52	A	62	GLU	-1	-0.968	-0.999	15.674	-0.090	-0.090	0.000	0.000	0.000	0.000
53	A	63	GLN	0	-0.072	-0.027	11.093	-0.062	-0.062	0.000	0.000	0.000	0.000
54	A	64	GLU	-1	-0.836	-0.907	12.063	-0.118	-0.118	0.000	0.000	0.000	0.000
55	A	65	GLY	0	-0.022	0.007	16.306	0.025	0.025	0.000	0.000	0.000	0.000
56	A	66	TRP	0	-0.049	-0.028	12.349	0.046	0.046	0.000	0.000	0.000	0.000
57	A	67	ASN	0	-0.003	-0.013	19.390	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	68	PRO	0	0.041	0.024	21.246	0.014	0.014	0.000	0.000	0.000	0.000
59	A	69	GLU	-1	-0.817	-0.889	22.102	0.091	0.091	0.000	0.000	0.000	0.000
60	A	70	PHE	0	-0.013	0.006	16.634	0.018	0.018	0.000	0.000	0.000	0.000
61	A	71	THR	0	0.016	-0.003	16.575	0.026	0.026	0.000	0.000	0.000	0.000
62	A	72	LYS	1	0.804	0.893	17.963	-0.056	-0.056	0.000	0.000	0.000	0.000
63	A	73	LYS	1	0.842	0.916	20.304	-0.147	-0.147	0.000	0.000	0.000	0.000
64	A	74	VAL	0	0.024	0.011	14.229	0.027	0.027	0.000	0.000	0.000	0.000
65	A	75	ALA	0	0.034	0.022	15.770	0.048	0.048	0.000	0.000	0.000	0.000
66	A	76	GLY	0	0.036	0.020	16.804	0.019	0.019	0.000	0.000	0.000	0.000
67	A	77	TRP	0	-0.060	-0.049	17.049	0.004	0.004	0.000	0.000	0.000	0.000
68	A	78	ALA	0	0.034	0.025	13.512	0.023	0.023	0.000	0.000	0.000	0.000
69	A	79	GLU	-1	-0.943	-0.964	15.237	0.206	0.206	0.000	0.000	0.000	0.000
70	A	80	LYS	1	0.928	0.958	17.925	-0.186	-0.186	0.000	0.000	0.000	0.000
71	A	81	VAL	0	-0.012	0.015	14.189	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	82	ALA	0	0.047	0.025	14.685	0.008	0.008	0.000	0.000	0.000	0.000
73	A	83	SER	0	-0.108	-0.056	16.228	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	84	GLY	0	0.010	0.009	18.959	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	85	ASN	0	-0.077	-0.039	20.358	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	86	ARG	1	0.946	0.969	21.425	-0.204	-0.204	0.000	0.000	0.000	0.000
77	A	87	ILE	0	0.039	0.014	19.312	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	88	LEU	0	-0.013	-0.001	22.805	0.010	0.010	0.000	0.000	0.000	0.000
79	A	89	ILE	0	0.027	0.019	19.942	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	90	LYS	1	0.875	0.940	23.148	-0.178	-0.178	0.000	0.000	0.000	0.000
81	A	91	ASN	0	-0.011	-0.021	24.520	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	92	PRO	0	0.037	0.009	21.398	0.013	0.013	0.000	0.000	0.000	0.000
83	A	93	GLU	-1	-0.800	-0.888	20.781	0.271	0.271	0.000	0.000	0.000	0.000
84	A	94	TYR	0	-0.018	-0.018	21.284	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	95	PHE	0	-0.013	0.009	13.034	0.015	0.015	0.000	0.000	0.000	0.000
86	A	96	SER	0	0.022	0.010	18.076	0.026	0.026	0.000	0.000	0.000	0.000
87	A	97	THR	0	0.058	0.008	16.747	0.043	0.043	0.000	0.000	0.000	0.000
88	A	98	TYR	0	-0.008	0.007	14.140	0.060	0.060	0.000	0.000	0.000	0.000
89	A	99	MET	0	-0.001	0.009	12.672	0.069	0.069	0.000	0.000	0.000	0.000
90	A	100	GLN	0	-0.051	-0.023	11.720	0.109	0.109	0.000	0.000	0.000	0.000
91	A	101	GLU	-1	-0.811	-0.900	12.072	0.681	0.681	0.000	0.000	0.000	0.000
92	A	102	GLN	0	0.041	0.025	8.440	0.139	0.139	0.000	0.000	0.000	0.000
93	A	103	LEU	0	-0.003	-0.007	7.199	0.210	0.210	0.000	0.000	0.000	0.000
94	A	104	LYS	1	0.842	0.901	7.572	-0.318	-0.318	0.000	0.000	0.000	0.000
95	A	105	GLU	-1	-0.981	-0.981	8.785	0.695	0.695	0.000	0.000	0.000	0.000
96	A	106	LEU	0	0.033	0.005	3.215	-0.588	-0.073	0.052	-0.092	-0.475	0.000
97	A	107	VAL	0	-0.017	0.006	4.568	-0.532	-0.359	-0.001	-0.011	-0.162	0.000
98	A	108	LEU	0	-0.051	-0.022	6.178	-0.518	-0.518	0.000	0.000	0.000	0.000
99	A	109	GLU	-1	-0.988	-0.973	6.546	-0.122	-0.122	0.000	0.000	0.000	0.000
100	A	110	HIS	0	-0.100	-0.047	1.833	-13.958	-18.558	15.306	-5.459	-5.246	-0.038

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:THR)