FMO DATABASE

FMODB ID: 763KK

Calculation Name: 2E2C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2E2C

Chain ID: A

ChEMBL ID:

UniProt ID: Q95044

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptH
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	156
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1501164.65513
FMO2-HF: Nuclear repulsion	1438889.519445
FMO2-HF: Total energy	-62275.135685
FMO2-MP2: Total energy	-62456.951946

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:22:MET)

Summations of interaction energy for fragment #1(A:22:MET)

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.
-0.691	1.465	-0.028	-1.053	-1.075	0.005

Interaction energy analysis for fragmet #1(A:22:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.019

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	24	THR	0	0.009	-0.010	3.804	0.013	2.125	-0.027	-1.047	-1.038	0.005
4	A	25	SER	0	-0.027	-0.016	5.137	-0.054	-0.010	-0.001	-0.006	-0.037	0.000
5	A	26	LYS	1	0.946	0.956	7.142	0.389	0.389	0.000	0.000	0.000	0.000
6	A	27	GLU	-1	-0.930	-0.935	10.226	0.439	0.439	0.000	0.000	0.000	0.000
7	A	28	ARG	1	0.979	0.982	6.807	-1.228	-1.228	0.000	0.000	0.000	0.000
8	A	29	HIS	0	0.039	0.002	11.755	-0.100	-0.100	0.000	0.000	0.000	0.000
9	A	30	SER	0	0.005	0.000	13.305	0.082	0.082	0.000	0.000	0.000	0.000
10	A	31	VAL	0	0.073	0.059	15.928	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	32	SER	0	0.074	0.025	18.243	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	33	LYS	1	0.914	0.964	12.908	-0.270	-0.270	0.000	0.000	0.000	0.000
13	A	34	ARG	1	0.932	0.967	18.097	-0.231	-0.231	0.000	0.000	0.000	0.000
14	A	35	LEU	0	0.082	0.037	20.586	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	36	GLN	0	0.022	0.016	20.070	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	37	GLN	0	-0.101	-0.064	20.699	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	38	GLU	-1	-0.775	-0.877	22.902	0.105	0.105	0.000	0.000	0.000	0.000
18	A	39	LEU	0	0.022	0.020	25.719	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	40	ARG	1	0.898	0.960	21.017	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	41	THR	0	0.020	0.004	26.190	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	42	LEU	0	0.035	0.047	28.649	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	43	LEU	0	-0.005	-0.007	30.466	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	44	MET	0	-0.087	-0.054	29.252	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	45	SER	0	-0.058	-0.040	32.123	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	46	GLY	0	-0.019	0.011	34.273	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	47	ASP	-1	-0.781	-0.873	36.300	0.028	0.028	0.000	0.000	0.000	0.000
27	A	48	PRO	0	-0.005	-0.012	39.070	0.000	0.000	0.000	0.000	0.000	0.000
28	A	49	GLY	0	0.033	0.012	42.503	0.002	0.002	0.000	0.000	0.000	0.000
29	A	50	ILE	0	0.027	0.023	36.887	0.004	0.004	0.000	0.000	0.000	0.000
30	A	51	THR	0	-0.058	-0.025	36.921	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	52	ALA	0	0.002	-0.013	33.041	0.004	0.004	0.000	0.000	0.000	0.000
32	A	53	PHE	0	0.003	0.013	31.436	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	54	PRO	0	-0.012	-0.018	27.835	0.003	0.003	0.000	0.000	0.000	0.000
34	A	55	ASP	-1	-0.974	-0.994	30.585	0.048	0.048	0.000	0.000	0.000	0.000
35	A	56	GLY	0	0.052	0.024	31.413	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	57	ASP	-1	-0.976	-0.972	28.363	0.050	0.050	0.000	0.000	0.000	0.000
37	A	58	ASN	0	0.031	0.020	27.135	0.019	0.019	0.000	0.000	0.000	0.000
38	A	59	LEU	0	-0.008	-0.006	22.265	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	60	PHE	0	-0.015	-0.019	21.369	0.008	0.008	0.000	0.000	0.000	0.000
40	A	61	LYS	1	0.916	0.968	27.106	-0.075	-0.075	0.000	0.000	0.000	0.000
41	A	62	TRP	0	-0.006	0.003	26.598	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	63	VAL	0	0.021	0.016	32.363	0.002	0.002	0.000	0.000	0.000	0.000
43	A	64	ALA	0	-0.015	-0.017	35.786	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	65	THR	0	-0.060	-0.049	37.370	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	66	LEU	0	0.018	0.009	39.439	0.000	0.000	0.000	0.000	0.000	0.000
46	A	67	ASP	-1	-0.822	-0.894	42.492	0.021	0.021	0.000	0.000	0.000	0.000
47	A	68	GLY	0	0.001	-0.011	45.646	0.002	0.002	0.000	0.000	0.000	0.000
48	A	69	PRO	0	-0.032	-0.006	46.837	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	70	LYS	1	0.955	0.962	48.184	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	71	ASP	-1	-0.915	-0.936	50.841	0.017	0.017	0.000	0.000	0.000	0.000
51	A	72	THR	0	0.004	-0.001	50.820	0.002	0.002	0.000	0.000	0.000	0.000
52	A	73	VAL	0	-0.026	-0.020	53.873	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	74	TYR	0	0.010	-0.036	50.173	0.000	0.000	0.000	0.000	0.000	0.000
54	A	75	GLU	-1	-0.829	-0.886	51.163	0.016	0.016	0.000	0.000	0.000	0.000
55	A	76	SER	0	-0.116	-0.068	51.416	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	77	LEU	0	-0.022	0.010	50.797	0.000	0.000	0.000	0.000	0.000	0.000
57	A	78	LYS	1	0.834	0.909	44.392	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	79	TYR	0	0.028	0.002	44.704	0.001	0.001	0.000	0.000	0.000	0.000
59	A	80	LYS	1	1.010	1.009	41.708	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	81	LEU	0	0.006	0.017	38.731	0.001	0.001	0.000	0.000	0.000	0.000
61	A	82	THR	0	-0.048	-0.016	36.175	0.000	0.000	0.000	0.000	0.000	0.000
62	A	83	LEU	0	0.021	0.008	32.398	0.001	0.001	0.000	0.000	0.000	0.000
63	A	84	GLU	-1	-0.933	-0.963	31.263	0.091	0.091	0.000	0.000	0.000	0.000
64	A	85	PHE	0	0.008	-0.003	26.450	0.006	0.006	0.000	0.000	0.000	0.000
65	A	86	PRO	0	0.000	0.011	27.055	0.007	0.007	0.000	0.000	0.000	0.000
66	A	87	SER	0	0.017	-0.009	23.195	0.000	0.000	0.000	0.000	0.000	0.000
67	A	88	ASP	-1	-0.924	-0.964	22.346	0.270	0.270	0.000	0.000	0.000	0.000
68	A	89	TYR	0	-0.076	-0.013	23.556	0.007	0.007	0.000	0.000	0.000	0.000
69	A	90	PRO	0	-0.031	-0.040	21.582	0.029	0.029	0.000	0.000	0.000	0.000
70	A	91	TYR	0	0.014	-0.021	18.990	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	92	LYS	1	0.956	0.999	25.433	-0.173	-0.173	0.000	0.000	0.000	0.000
72	A	93	PRO	0	0.025	0.029	28.090	0.004	0.004	0.000	0.000	0.000	0.000
73	A	94	PRO	0	-0.016	-0.020	29.623	0.005	0.005	0.000	0.000	0.000	0.000
74	A	95	VAL	0	0.008	0.006	31.230	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	96	VAL	0	-0.003	-0.005	34.541	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	97	LYS	1	0.939	0.980	36.802	-0.070	-0.070	0.000	0.000	0.000	0.000
77	A	98	PHE	0	0.042	0.011	40.030	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	99	THR	0	-0.099	-0.072	40.865	0.000	0.000	0.000	0.000	0.000	0.000
79	A	100	THR	0	-0.045	-0.004	43.622	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	101	PRO	0	0.041	0.005	46.602	0.002	0.002	0.000	0.000	0.000	0.000
81	A	102	CYS	0	0.019	0.012	46.498	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	103	TRP	0	-0.012	0.001	49.086	0.002	0.002	0.000	0.000	0.000	0.000
83	A	104	HIS	0	0.078	0.043	48.069	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	105	PRO	0	0.045	0.036	50.712	0.002	0.002	0.000	0.000	0.000	0.000
85	A	106	ASN	0	-0.007	-0.023	46.249	0.000	0.000	0.000	0.000	0.000	0.000
86	A	107	VAL	0	0.018	0.017	45.392	0.004	0.004	0.000	0.000	0.000	0.000
87	A	108	ASP	-1	-0.756	-0.872	46.470	0.056	0.056	0.000	0.000	0.000	0.000
88	A	109	GLN	0	-0.031	-0.042	48.337	0.000	0.000	0.000	0.000	0.000	0.000
89	A	110	SER	0	-0.062	-0.022	45.431	0.000	0.000	0.000	0.000	0.000	0.000
90	A	111	GLY	0	-0.010	0.013	44.547	0.001	0.001	0.000	0.000	0.000	0.000
91	A	112	ASN	0	-0.075	-0.053	41.704	0.007	0.007	0.000	0.000	0.000	0.000
92	A	113	ILE	0	0.025	0.007	39.979	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	114	CYS	0	-0.047	-0.007	41.699	0.005	0.005	0.000	0.000	0.000	0.000
94	A	115	LEU	0	0.029	-0.001	38.467	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	116	ASP	-1	-0.791	-0.896	39.732	0.070	0.070	0.000	0.000	0.000	0.000
96	A	117	ILE	0	-0.049	-0.024	35.310	0.006	0.006	0.000	0.000	0.000	0.000
97	A	118	LEU	0	-0.029	-0.019	34.748	0.007	0.007	0.000	0.000	0.000	0.000
98	A	119	LYS	1	0.908	0.952	35.826	-0.082	-0.082	0.000	0.000	0.000	0.000
99	A	120	GLU	-1	-0.932	-0.972	35.362	0.092	0.092	0.000	0.000	0.000	0.000
100	A	121	ASN	0	0.029	0.014	36.148	0.006	0.006	0.000	0.000	0.000	0.000
101	A	122	TRP	0	-0.038	-0.019	27.785	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	123	THR	0	0.021	0.008	29.895	0.005	0.005	0.000	0.000	0.000	0.000
103	A	124	ALA	0	-0.025	-0.012	24.592	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	125	SER	0	-0.043	-0.027	25.713	0.005	0.005	0.000	0.000	0.000	0.000
105	A	126	TYR	0	-0.050	-0.008	27.570	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	127	ASP	-1	-0.844	-0.899	27.888	0.079	0.079	0.000	0.000	0.000	0.000
107	A	128	VAL	0	0.008	-0.022	29.144	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	129	ARG	1	0.836	0.905	31.188	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	130	THR	0	-0.017	-0.021	32.204	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	131	ILE	0	-0.010	0.004	31.937	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	132	LEU	0	-0.006	-0.015	34.778	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	133	LEU	0	0.012	0.015	36.518	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	134	SER	0	-0.043	-0.032	37.652	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	135	LEU	0	-0.014	-0.001	39.529	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	136	GLN	0	-0.058	-0.035	41.265	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	137	SER	0	0.019	-0.008	43.020	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	138	LEU	0	-0.002	0.014	43.613	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	139	LEU	0	-0.080	-0.034	45.682	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	140	GLY	0	-0.019	-0.028	48.029	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	141	GLU	-1	-0.952	-0.958	47.672	0.032	0.032	0.000	0.000	0.000	0.000
121	A	142	PRO	0	-0.032	-0.008	48.159	0.003	0.003	0.000	0.000	0.000	0.000
122	A	143	ASN	0	0.030	0.021	45.746	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	144	ASN	0	0.005	-0.028	49.867	0.002	0.002	0.000	0.000	0.000	0.000
124	A	145	ALA	0	0.011	0.018	50.582	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	146	SER	0	-0.020	-0.006	49.766	0.000	0.000	0.000	0.000	0.000	0.000
126	A	147	PRO	0	-0.034	-0.019	49.783	0.003	0.003	0.000	0.000	0.000	0.000
127	A	148	LEU	0	-0.040	-0.002	45.486	0.001	0.001	0.000	0.000	0.000	0.000
128	A	149	ASN	0	-0.038	-0.019	50.237	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	150	ALA	0	0.071	0.014	53.155	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	151	GLN	0	0.031	0.023	56.306	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	152	ALA	0	-0.044	-0.011	54.121	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	153	ALA	0	0.031	-0.006	54.354	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	154	ASP	-1	-0.930	-0.955	55.880	0.033	0.033	0.000	0.000	0.000	0.000
134	A	155	MET	0	-0.078	-0.023	59.283	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	156	TRP	0	0.049	0.026	53.328	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	157	SER	0	-0.026	-0.003	58.089	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	158	ASN	0	0.010	0.012	61.075	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	159	GLN	0	0.040	-0.013	56.656	0.000	0.000	0.000	0.000	0.000	0.000
139	A	160	THR	0	-0.026	-0.008	60.808	0.000	0.000	0.000	0.000	0.000	0.000
140	A	161	GLU	-1	-0.908	-0.965	63.302	0.021	0.021	0.000	0.000	0.000	0.000
141	A	162	TYR	0	0.014	0.006	53.384	0.001	0.001	0.000	0.000	0.000	0.000
142	A	163	LYS	1	0.969	0.985	58.313	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	164	LYS	1	0.884	0.942	59.393	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	165	VAL	0	0.057	0.034	58.884	0.000	0.000	0.000	0.000	0.000	0.000
145	A	166	LEU	0	-0.054	-0.013	52.989	0.000	0.000	0.000	0.000	0.000	0.000
146	A	167	HIS	0	-0.039	-0.048	55.941	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	168	GLU	-1	-0.954	-0.951	57.855	0.022	0.022	0.000	0.000	0.000	0.000
148	A	169	LYS	1	0.973	0.977	56.170	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	170	TYR	0	-0.047	-0.009	49.680	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	171	LYS	1	0.952	0.964	54.603	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	172	THR	0	0.005	0.006	57.201	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	173	ALA	0	-0.046	-0.017	52.818	0.000	0.000	0.000	0.000	0.000	0.000
153	A	174	GLN	0	-0.091	-0.039	51.618	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	175	SER	0	-0.014	-0.002	54.308	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	176	ASP	-1	-0.928	-0.948	57.116	0.022	0.022	0.000	0.000	0.000	0.000
156	A	177	LYS	1	0.922	0.955	49.804	-0.032	-0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:MET)