FMO DATABASE

FMODB ID: R1J28

Calculation Name: 2ES9-A-Xray310

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	102
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-739276.382862
FMO2-HF: Nuclear repulsion	700350.898103
FMO2-HF: Total energy	-38925.484758
FMO2-MP2: Total energy	-39039.321215

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:10:ACE )

Summations of interaction energy for fragment #1(A:10:ACE )

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.
-1.334	-0.606	2.792	-1.771	-1.751	-0.019

Interaction energy analysis for fragmet #1(A:10:ACE )

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 : -0.002

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	12	ALA	0	0.045	0.017	3.849	1.166	1.877	-0.006	-0.371	-0.335	0.000
4	A	13	ILE	0	0.026	0.003	7.086	0.349	0.349	0.000	0.000	0.000	0.000
5	A	14	GLU	-1	-0.915	-0.959	2.580	-2.096	-2.139	2.798	-1.379	-1.377	-0.019
6	A	15	LYS	1	0.959	0.995	5.497	0.067	0.067	0.000	0.000	0.000	0.000
7	A	16	ALA	0	-0.030	-0.014	6.731	0.170	0.170	0.000	0.000	0.000	0.000
8	A	17	LEU	0	-0.029	-0.030	9.332	0.107	0.107	0.000	0.000	0.000	0.000
9	A	18	ASP	-1	-0.864	-0.927	6.801	0.388	0.388	0.000	0.000	0.000	0.000
10	A	19	PHE	0	-0.065	-0.046	10.187	0.025	0.025	0.000	0.000	0.000	0.000
11	A	20	ILE	0	-0.032	-0.018	12.736	0.017	0.017	0.000	0.000	0.000	0.000
12	A	21	GLY	0	0.047	0.024	13.451	0.007	0.007	0.000	0.000	0.000	0.000
13	A	22	GLY	0	-0.051	-0.005	14.576	0.022	0.022	0.000	0.000	0.000	0.000
14	A	23	MET	0	-0.088	-0.011	16.035	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	24	ASN	0	-0.009	-0.002	19.058	0.013	0.013	0.000	0.000	0.000	0.000
16	A	25	THR	0	0.018	0.006	17.780	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	26	SER	0	0.044	0.016	21.135	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	27	ALA	0	-0.022	-0.001	24.447	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	28	SER	0	0.025	-0.006	25.649	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	29	VAL	0	-0.031	-0.011	27.705	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	30	PRO	0	-0.010	0.001	23.714	0.005	0.005	0.000	0.000	0.000	0.000
22	A	31	HIS	0	0.041	0.028	25.403	0.003	0.003	0.000	0.000	0.000	0.000
23	A	32	SER	0	0.049	0.006	25.541	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	33	MET	0	-0.013	0.003	24.168	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	34	ASP	-1	-0.776	-0.904	21.331	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	35	GLU	-1	-0.917	-0.964	21.222	-0.066	-0.066	0.000	0.000	0.000	0.000
27	A	36	SER	0	-0.050	-0.039	22.558	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	37	THR	0	0.021	0.006	17.769	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	38	ALA	0	0.023	0.007	17.778	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	39	LYS	1	0.790	0.896	18.324	0.050	0.050	0.000	0.000	0.000	0.000
31	A	40	GLY	0	-0.020	0.000	19.916	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	41	ILE	0	0.011	0.009	13.469	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	42	LEU	0	-0.015	-0.005	15.614	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	43	LYS	1	0.854	0.918	17.236	0.123	0.123	0.000	0.000	0.000	0.000
35	A	44	TYR	0	0.000	0.000	14.569	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	45	LEU	0	0.037	0.012	10.893	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	46	HIS	0	0.008	0.009	15.018	-0.037	-0.037	0.000	0.000	0.000	0.000
38	A	47	ASP	-1	-0.876	-0.936	17.912	-0.172	-0.172	0.000	0.000	0.000	0.000
39	A	48	LEU	0	-0.082	-0.039	14.038	0.012	0.012	0.000	0.000	0.000	0.000
40	A	49	GLY	0	-0.019	0.007	16.153	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	50	VAL	0	-0.049	-0.025	10.544	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	51	PRO	0	0.004	0.002	13.781	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	52	VAL	0	0.012	0.009	12.393	-0.057	-0.057	0.000	0.000	0.000	0.000
44	A	53	SER	0	0.008	-0.003	14.688	0.044	0.044	0.000	0.000	0.000	0.000
45	A	54	PRO	0	0.064	0.010	16.708	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	55	GLU	-1	-0.862	-0.939	17.975	-0.165	-0.165	0.000	0.000	0.000	0.000
47	A	56	VAL	0	-0.027	0.001	11.703	0.012	0.012	0.000	0.000	0.000	0.000
48	A	57	VAL	0	-0.033	-0.012	14.201	0.016	0.016	0.000	0.000	0.000	0.000
49	A	58	VAL	0	-0.006	-0.021	16.166	0.029	0.029	0.000	0.000	0.000	0.000
50	A	59	ALA	0	0.015	0.025	15.006	0.020	0.020	0.000	0.000	0.000	0.000
51	A	60	ARG	1	0.904	0.965	8.602	0.015	0.015	0.000	0.000	0.000	0.000
52	A	61	GLY	0	0.024	-0.004	14.777	0.032	0.032	0.000	0.000	0.000	0.000
53	A	62	GLU	-1	-0.981	-0.995	18.072	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	63	GLN	0	-0.062	-0.022	12.107	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	64	GLU	-1	-0.934	-0.980	12.979	0.117	0.117	0.000	0.000	0.000	0.000
56	A	65	GLY	0	-0.007	0.014	17.172	0.008	0.008	0.000	0.000	0.000	0.000
57	A	66	TRP	0	-0.066	-0.037	14.475	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	67	ASN	0	-0.015	0.001	20.998	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	68	PRO	0	0.044	0.006	23.685	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	69	GLU	-1	-0.946	-0.971	24.900	-0.041	-0.041	0.000	0.000	0.000	0.000
61	A	70	PHE	0	-0.015	-0.008	18.815	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	71	THR	0	0.038	0.015	19.483	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	72	LYS	1	0.941	0.984	21.591	0.030	0.030	0.000	0.000	0.000	0.000
64	A	73	LYS	1	0.888	0.947	24.495	0.045	0.045	0.000	0.000	0.000	0.000
65	A	74	VAL	0	0.034	0.016	17.680	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	75	ALA	0	0.038	0.020	20.279	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	76	GLY	0	0.034	0.016	21.227	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	77	TRP	0	-0.068	-0.050	21.351	0.002	0.002	0.000	0.000	0.000	0.000
69	A	78	ALA	0	0.048	0.020	18.726	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	79	GLU	-1	-0.916	-0.946	20.498	-0.114	-0.114	0.000	0.000	0.000	0.000
71	A	80	LYS	1	0.902	0.942	23.510	0.081	0.081	0.000	0.000	0.000	0.000
72	A	81	VAL	0	-0.034	0.014	19.998	0.006	0.006	0.000	0.000	0.000	0.000
73	A	82	ALA	0	0.033	0.016	20.896	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	83	SER	0	-0.107	-0.062	22.540	0.006	0.006	0.000	0.000	0.000	0.000
75	A	84	GLY	0	0.031	0.024	25.338	0.006	0.006	0.000	0.000	0.000	0.000
76	A	85	ASN	0	-0.071	-0.023	26.642	0.010	0.010	0.000	0.000	0.000	0.000
77	A	86	ARG	1	0.951	0.970	26.999	0.077	0.077	0.000	0.000	0.000	0.000
78	A	87	ILE	0	0.028	0.012	24.333	0.006	0.006	0.000	0.000	0.000	0.000
79	A	88	LEU	0	-0.007	-0.005	27.583	0.001	0.001	0.000	0.000	0.000	0.000
80	A	89	ILE	0	0.013	-0.001	24.113	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	90	LYS	1	0.913	0.961	27.188	0.033	0.033	0.000	0.000	0.000	0.000
82	A	91	ASN	0	-0.017	-0.005	27.822	0.004	0.004	0.000	0.000	0.000	0.000
83	A	92	PRO	0	0.041	-0.002	24.666	0.000	0.000	0.000	0.000	0.000	0.000
84	A	93	GLU	-1	-0.831	-0.919	23.516	-0.044	-0.044	0.000	0.000	0.000	0.000
85	A	94	TYR	0	-0.048	-0.030	22.946	0.004	0.004	0.000	0.000	0.000	0.000
86	A	95	PHE	0	-0.010	0.024	15.415	0.005	0.005	0.000	0.000	0.000	0.000
87	A	96	SER	0	0.047	0.008	18.341	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	97	THR	0	0.062	0.017	18.279	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	98	TYR	0	-0.008	0.013	13.692	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	99	MET	0	-0.009	-0.005	13.740	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	100	GLN	0	0.009	0.010	13.410	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	101	GLU	-1	-0.938	-0.991	14.501	-0.155	-0.155	0.000	0.000	0.000	0.000
93	A	102	GLN	0	0.019	0.025	9.317	0.063	0.063	0.000	0.000	0.000	0.000
94	A	103	LEU	0	0.001	-0.008	9.189	-0.068	-0.068	0.000	0.000	0.000	0.000
95	A	104	LYS	1	0.939	0.970	10.823	0.070	0.070	0.000	0.000	0.000	0.000
96	A	105	GLU	-1	-0.981	-0.987	10.341	-0.078	-0.078	0.000	0.000	0.000	0.000
97	A	106	LEU	0	0.015	-0.001	5.392	-0.039	-0.039	0.000	0.000	0.000	0.000
98	A	107	VAL	0	-0.034	-0.008	8.235	-0.228	-0.228	0.000	0.000	0.000	0.000
99	A	108	LEU	0	-0.036	-0.037	10.442	0.014	0.014	0.000	0.000	0.000	0.000
100	A	109	GLU	-1	-1.008	-0.972	8.159	-0.095	-0.095	0.000	0.000	0.000	0.000
101	A	110	HIS	0	-0.073	-0.035	4.557	-0.782	-0.722	0.000	-0.021	-0.039	0.000
102	A	111	NME	0	-0.016	-0.002	9.808	0.108	0.108	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ACE )