FMO DATABASE

FMODB ID: J3799

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

Total energy (hartree)

FMO2-HF: Electronic energy	-733516.054047
FMO2-HF: Nuclear repulsion	694761.508769
FMO2-HF: Total energy	-38754.545278
FMO2-MP2: Total energy	-38867.8459

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.
-28.811	-29.62	26.136	-10.07	-15.259	-0.068

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 : 0.012 / q_NPA : 0.001

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	0.017	-0.001	1.976	-4.074	-3.041	4.237	-1.815	-3.456	0.000
4	A	14	GLU	-1	-0.907	-0.949	1.824	-16.846	-22.676	20.316	-6.421	-8.065	-0.043
5	A	15	LYS	1	0.965	0.998	3.316	0.290	0.392	0.023	0.292	-0.417	0.000
6	A	16	ALA	0	-0.037	-0.017	5.608	0.048	0.048	0.000	0.000	0.000	0.000
7	A	17	LEU	0	-0.025	-0.029	6.215	-0.064	-0.064	0.000	0.000	0.000	0.000
8	A	18	ASP	-1	-0.863	-0.926	6.642	-0.704	-0.704	0.000	0.000	0.000	0.000
9	A	19	PHE	0	-0.063	-0.046	9.389	0.056	0.056	0.000	0.000	0.000	0.000
10	A	20	ILE	0	-0.031	-0.017	11.207	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	21	GLY	0	0.046	0.023	11.980	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	22	GLY	0	-0.053	-0.006	13.649	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	23	MET	0	-0.085	-0.009	15.636	0.035	0.035	0.000	0.000	0.000	0.000
14	A	24	ASN	0	-0.009	-0.002	17.963	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	25	THR	0	0.018	0.005	16.337	0.008	0.008	0.000	0.000	0.000	0.000
16	A	26	SER	0	0.042	0.015	19.523	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	27	ALA	0	-0.020	0.000	22.994	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	28	SER	0	0.024	-0.006	23.453	0.001	0.001	0.000	0.000	0.000	0.000
19	A	29	VAL	0	-0.031	-0.011	24.960	0.008	0.008	0.000	0.000	0.000	0.000
20	A	30	PRO	0	-0.015	0.000	21.175	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	31	HIS	0	0.044	0.029	23.248	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	32	SER	0	0.048	0.005	23.286	0.014	0.014	0.000	0.000	0.000	0.000
23	A	33	MET	0	-0.011	0.003	22.845	0.016	0.016	0.000	0.000	0.000	0.000
24	A	34	ASP	-1	-0.778	-0.904	19.490	0.158	0.158	0.000	0.000	0.000	0.000
25	A	35	GLU	-1	-0.915	-0.963	18.674	0.198	0.198	0.000	0.000	0.000	0.000
26	A	36	SER	0	-0.046	-0.038	19.259	0.030	0.030	0.000	0.000	0.000	0.000
27	A	37	THR	0	0.016	0.004	15.787	0.040	0.040	0.000	0.000	0.000	0.000
28	A	38	ALA	0	0.026	0.009	14.714	0.058	0.058	0.000	0.000	0.000	0.000
29	A	39	LYS	1	0.785	0.894	14.504	-0.164	-0.164	0.000	0.000	0.000	0.000
30	A	40	GLY	0	-0.018	0.000	15.948	0.040	0.040	0.000	0.000	0.000	0.000
31	A	41	ILE	0	0.012	0.009	10.108	0.065	0.065	0.000	0.000	0.000	0.000
32	A	42	LEU	0	-0.012	-0.005	11.018	0.139	0.139	0.000	0.000	0.000	0.000
33	A	43	LYS	1	0.849	0.917	12.454	-0.383	-0.383	0.000	0.000	0.000	0.000
34	A	44	TYR	0	0.001	0.000	11.355	0.025	0.025	0.000	0.000	0.000	0.000
35	A	45	LEU	0	0.038	0.014	6.331	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	46	HIS	0	0.012	0.009	10.056	0.144	0.144	0.000	0.000	0.000	0.000
37	A	47	ASP	-1	-0.878	-0.938	12.273	0.519	0.519	0.000	0.000	0.000	0.000
38	A	48	LEU	0	-0.082	-0.039	10.088	-0.072	-0.072	0.000	0.000	0.000	0.000
39	A	49	GLY	0	-0.019	0.007	10.888	0.036	0.036	0.000	0.000	0.000	0.000
40	A	50	VAL	0	-0.052	-0.025	5.058	0.087	0.159	-0.001	-0.002	-0.069	0.000
41	A	51	PRO	0	0.006	0.003	7.914	0.072	0.072	0.000	0.000	0.000	0.000
42	A	52	VAL	0	0.011	0.009	6.797	0.219	0.219	0.000	0.000	0.000	0.000
43	A	53	SER	0	0.009	-0.002	8.848	-0.155	-0.155	0.000	0.000	0.000	0.000
44	A	54	PRO	0	0.063	0.010	11.390	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	55	GLU	-1	-0.862	-0.940	13.011	0.159	0.159	0.000	0.000	0.000	0.000
46	A	56	VAL	0	-0.028	0.001	6.915	-0.090	-0.090	0.000	0.000	0.000	0.000
47	A	57	VAL	0	-0.031	-0.011	10.346	-0.098	-0.098	0.000	0.000	0.000	0.000
48	A	58	VAL	0	-0.010	-0.023	12.076	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	59	ALA	0	0.016	0.024	11.591	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	60	ARG	1	0.905	0.965	6.833	0.721	0.721	0.000	0.000	0.000	0.000
51	A	61	GLY	0	0.026	-0.003	12.180	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	62	GLU	-1	-0.981	-0.995	15.550	-0.118	-0.118	0.000	0.000	0.000	0.000
53	A	63	GLN	0	-0.063	-0.022	11.777	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	64	GLU	-1	-0.932	-0.979	12.489	-0.316	-0.316	0.000	0.000	0.000	0.000
55	A	65	GLY	0	-0.007	0.013	16.102	0.027	0.027	0.000	0.000	0.000	0.000
56	A	66	TRP	0	-0.063	-0.035	12.337	0.062	0.062	0.000	0.000	0.000	0.000
57	A	67	ASN	0	-0.015	0.000	19.198	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	68	PRO	0	0.043	0.005	21.214	0.015	0.015	0.000	0.000	0.000	0.000
59	A	69	GLU	-1	-0.948	-0.972	21.917	0.057	0.057	0.000	0.000	0.000	0.000
60	A	70	PHE	0	-0.012	-0.007	16.466	0.025	0.025	0.000	0.000	0.000	0.000
61	A	71	THR	0	0.033	0.014	16.277	0.023	0.023	0.000	0.000	0.000	0.000
62	A	72	LYS	1	0.942	0.984	17.949	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	73	LYS	1	0.890	0.947	20.358	-0.100	-0.100	0.000	0.000	0.000	0.000
64	A	74	VAL	0	0.043	0.019	14.165	0.031	0.031	0.000	0.000	0.000	0.000
65	A	75	ALA	0	0.029	0.017	15.580	0.052	0.052	0.000	0.000	0.000	0.000
66	A	76	GLY	0	0.030	0.014	16.627	0.024	0.024	0.000	0.000	0.000	0.000
67	A	77	TRP	0	-0.062	-0.048	17.221	0.005	0.005	0.000	0.000	0.000	0.000
68	A	78	ALA	0	0.046	0.021	13.383	0.023	0.023	0.000	0.000	0.000	0.000
69	A	79	GLU	-1	-0.916	-0.947	15.182	0.211	0.211	0.000	0.000	0.000	0.000
70	A	80	LYS	1	0.903	0.942	17.880	-0.187	-0.187	0.000	0.000	0.000	0.000
71	A	81	VAL	0	-0.034	0.013	14.513	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	82	ALA	0	0.033	0.016	14.870	0.011	0.011	0.000	0.000	0.000	0.000
73	A	83	SER	0	-0.106	-0.062	16.484	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	84	GLY	0	0.032	0.024	19.332	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	85	ASN	0	-0.072	-0.023	20.617	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	86	ARG	1	0.952	0.970	21.363	-0.210	-0.210	0.000	0.000	0.000	0.000
77	A	87	ILE	0	0.027	0.012	19.288	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	88	LEU	0	-0.007	-0.005	22.555	0.004	0.004	0.000	0.000	0.000	0.000
79	A	89	ILE	0	0.017	0.000	20.037	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	90	LYS	1	0.910	0.960	23.268	-0.144	-0.144	0.000	0.000	0.000	0.000
81	A	91	ASN	0	-0.017	-0.004	24.772	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	92	PRO	0	0.042	-0.002	21.641	0.006	0.006	0.000	0.000	0.000	0.000
83	A	93	GLU	-1	-0.833	-0.921	20.963	0.232	0.232	0.000	0.000	0.000	0.000
84	A	94	TYR	0	-0.046	-0.029	21.268	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	95	PHE	0	-0.016	0.022	13.151	0.004	0.004	0.000	0.000	0.000	0.000
86	A	96	SER	0	0.052	0.010	17.534	0.023	0.023	0.000	0.000	0.000	0.000
87	A	97	THR	0	0.064	0.019	16.792	0.034	0.034	0.000	0.000	0.000	0.000
88	A	98	TYR	0	-0.012	0.011	13.886	0.059	0.059	0.000	0.000	0.000	0.000
89	A	99	MET	0	-0.009	-0.005	12.830	0.063	0.063	0.000	0.000	0.000	0.000
90	A	100	GLN	0	0.010	0.010	11.794	0.114	0.114	0.000	0.000	0.000	0.000
91	A	101	GLU	-1	-0.939	-0.992	12.023	0.650	0.650	0.000	0.000	0.000	0.000
92	A	102	GLN	0	0.021	0.025	8.706	0.127	0.127	0.000	0.000	0.000	0.000
93	A	103	LEU	0	-0.003	-0.008	7.194	0.214	0.214	0.000	0.000	0.000	0.000
94	A	104	LYS	1	0.939	0.970	7.569	-0.309	-0.309	0.000	0.000	0.000	0.000
95	A	105	GLU	-1	-0.978	-0.986	8.757	0.873	0.873	0.000	0.000	0.000	0.000
96	A	106	LEU	0	0.017	0.000	3.668	-0.544	-0.078	0.011	-0.112	-0.365	0.000
97	A	107	VAL	0	-0.047	-0.016	4.797	-0.272	-0.100	-0.001	-0.007	-0.164	0.000
98	A	108	LEU	0	-0.043	-0.034	6.453	-0.436	-0.436	0.000	0.000	0.000	0.000
99	A	109	GLU	-1	-1.004	-0.970	6.366	0.384	0.384	0.000	0.000	0.000	0.000
100	A	110	HIS	0	-0.062	-0.030	2.500	-9.617	-6.441	1.551	-2.005	-2.723	-0.025

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