FMO DATABASE

FMODB ID: J3YG9

Calculation Name: 2EEY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2EEY

Chain ID: A

ChEMBL ID:

UniProt ID: Q5L3F4

Base Structure: X-ray

Registration Date: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	160
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1376726.638883
FMO2-HF: Nuclear repulsion	1314593.037139
FMO2-HF: Total energy	-62133.601744
FMO2-MP2: Total energy	-62308.382827

3D Structure Molmil

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-4.596	-0.826	-0.032	-2.181	-1.558	0.009

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.008

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	4	PHE	0	-0.002	0.010	3.808	-0.749	3.021	-0.032	-2.181	-1.558	0.009
4	A	5	THR	0	0.019	0.001	6.874	-0.246	-0.246	0.000	0.000	0.000	0.000
5	A	6	HIS	0	-0.025	-0.010	8.961	-0.195	-0.195	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.035	0.016	10.911	-0.090	-0.090	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.005	-0.011	12.484	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.805	-0.912	14.686	-0.091	-0.091	0.000	0.000	0.000	0.000
9	A	10	GLN	0	-0.031	-0.003	16.065	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.001	0.013	14.993	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.906	0.937	16.079	0.146	0.146	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.007	0.006	15.937	0.015	0.015	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.886	0.945	13.535	-0.118	-0.118	0.000	0.000	0.000	0.000
14	A	15	MET	0	0.030	0.028	15.820	0.040	0.040	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.060	-0.037	11.775	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.769	-0.850	14.859	0.280	0.280	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.098	-0.068	14.968	0.090	0.090	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.008	-0.029	17.114	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	20	HIS	0	0.011	0.004	17.355	0.017	0.017	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.794	0.919	13.582	-0.675	-0.675	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.830	-0.898	17.838	0.357	0.357	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.825	-0.907	19.976	0.323	0.323	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.035	-0.016	20.089	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.013	-0.017	22.475	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.851	0.955	15.535	-0.479	-0.479	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.006	-0.011	20.231	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.013	0.011	18.477	0.036	0.036	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.036	0.019	19.714	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.013	0.006	19.875	0.006	0.006	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.033	0.021	21.142	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	32	THR	0	0.039	0.024	22.395	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.014	0.005	24.982	0.003	0.003	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.049	0.027	28.450	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.005	0.017	30.894	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.023	-0.023	33.295	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.049	0.035	36.870	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.930	0.931	40.263	0.006	0.006	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.827	-0.896	42.895	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.004	-0.011	38.968	0.002	0.002	0.000	0.000	0.000	0.000
40	A	41	TYR	0	0.025	0.012	39.389	0.003	0.003	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.845	-0.908	41.496	0.003	0.003	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.810	0.894	44.912	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	MET	0	-0.043	-0.008	37.201	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.068	-0.038	41.715	0.003	0.003	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.012	0.021	44.167	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	ASN	0	0.031	0.018	46.745	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.029	-0.012	49.769	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.024	-0.024	51.514	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.884	-0.932	47.456	0.008	0.008	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.846	0.906	48.347	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.015	0.008	45.988	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.812	-0.909	40.948	0.033	0.033	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.029	-0.004	37.661	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.022	0.008	35.680	0.002	0.002	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.001	0.009	36.573	0.005	0.005	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.008	-0.008	37.647	0.004	0.004	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.039	0.009	33.478	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	GLN	0	0.000	0.007	32.881	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.015	-0.013	32.934	0.007	0.007	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.014	0.009	32.825	0.005	0.005	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.036	0.017	29.242	0.004	0.004	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.001	-0.015	28.581	0.011	0.011	0.000	0.000	0.000	0.000
63	A	64	MET	0	-0.074	-0.052	29.720	0.008	0.008	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.025	0.017	27.184	0.003	0.003	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.018	0.016	25.121	0.008	0.008	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.896	0.948	25.301	-0.074	-0.074	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.883	0.954	27.516	-0.062	-0.062	0.000	0.000	0.000	0.000
68	A	69	THR	0	0.018	0.003	20.825	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.016	-0.017	22.278	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.877	-0.918	23.334	0.073	0.073	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.060	-0.027	23.974	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.013	-0.006	17.621	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.013	-0.004	19.241	0.021	0.021	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.041	-0.016	15.949	0.002	0.002	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.019	0.011	17.300	0.056	0.056	0.000	0.000	0.000	0.000
76	A	77	HIS	0	0.010	-0.020	15.488	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	78	PRO	0	0.027	0.023	20.357	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.016	-0.015	19.927	0.011	0.011	0.000	0.000	0.000	0.000
79	A	80	MET	0	-0.004	-0.003	24.438	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.021	-0.015	23.531	0.009	0.009	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.903	0.941	27.007	-0.184	-0.184	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.000	0.006	27.916	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.046	-0.026	26.921	0.014	0.014	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.874	-0.922	28.324	0.083	0.083	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.060	-0.032	28.288	0.008	0.008	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.037	0.043	29.779	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.035	-0.001	30.660	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.012	0.004	32.334	0.002	0.002	0.000	0.000	0.000	0.000
89	A	90	TRP	0	0.026	0.018	33.424	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.888	-0.939	30.669	0.028	0.028	0.000	0.000	0.000	0.000
91	A	92	ASN	0	0.021	-0.006	34.762	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.832	-0.874	29.459	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.048	-0.040	33.109	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.959	-0.987	36.042	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.024	-0.001	35.846	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	HIS	0	0.021	0.017	36.506	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.819	0.881	28.314	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.007	0.005	32.832	0.005	0.005	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.010	-0.001	27.732	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	ILE	0	-0.016	-0.011	27.896	0.005	0.005	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.006	-0.015	24.980	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.022	0.028	24.438	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.026	-0.020	23.868	0.018	0.018	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.014	0.014	22.561	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.942	0.966	23.142	-0.148	-0.148	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.054	0.016	21.914	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.817	0.896	24.152	-0.247	-0.247	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.039	0.029	22.341	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.083	0.035	18.375	0.038	0.038	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.083	-0.049	15.652	0.126	0.126	0.000	0.000	0.000	0.000
111	A	112	GLY	0	-0.033	-0.005	15.442	-0.045	-0.045	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.047	0.019	16.678	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.850	-0.954	13.037	0.499	0.499	0.000	0.000	0.000	0.000
114	A	115	MET	0	0.026	0.014	15.508	-0.036	-0.036	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.818	-0.908	17.925	0.201	0.201	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.023	-0.009	20.002	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.006	-0.015	15.815	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.003	0.005	20.424	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.016	0.002	22.731	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.012	-0.006	23.349	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.012	-0.023	22.533	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.014	0.002	25.223	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	124	CYS	0	-0.064	-0.002	28.147	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.044	0.006	27.947	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.001	-0.006	27.384	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.026	-0.011	30.930	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.004	0.007	33.213	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	129	TYR	0	-0.003	-0.012	33.041	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.887	-0.957	34.968	0.003	0.003	0.000	0.000	0.000	0.000
130	A	131	MET	0	0.009	0.002	36.963	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	CYS	0	-0.002	0.004	38.339	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.833	0.928	37.842	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.064	-0.037	39.802	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.046	-0.026	42.675	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.823	-0.920	39.676	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.858	0.928	38.197	0.014	0.014	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.002	0.008	36.478	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	139	MET	0	-0.068	0.004	34.313	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	VAL	0	0.015	0.011	28.931	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.005	-0.004	26.286	0.006	0.006	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.062	-0.009	24.743	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.013	-0.012	21.357	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.010	-0.016	20.312	0.010	0.010	0.000	0.000	0.000	0.000
144	A	145	TYR	0	-0.096	-0.058	17.543	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.011	0.003	13.952	0.016	0.016	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.006	-0.009	17.212	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.795	-0.892	17.152	0.202	0.202	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.875	0.963	12.148	-0.669	-0.669	0.000	0.000	0.000	0.000
149	A	150	THR	0	0.017	0.008	16.866	0.031	0.031	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.094	0.043	18.221	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.022	-0.033	15.026	0.037	0.037	0.000	0.000	0.000	0.000
152	A	153	LYS	1	1.016	1.002	6.987	-2.435	-2.435	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.039	-0.012	9.101	-0.043	-0.043	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.048	0.024	10.973	-0.088	-0.088	0.000	0.000	0.000	0.000
155	A	156	HIS	0	-0.100	-0.052	14.351	0.009	0.009	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.014	-0.001	11.944	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.916	0.913	14.630	-0.202	-0.202	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.865	0.961	15.319	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.957	0.981	13.523	-0.042	-0.042	0.000	0.000	0.000	0.000
160	A	161	THR	0	0.050	0.029	18.964	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)