FMO DATABASE

FMODB ID: 2N7MR

Calculation Name: 2E2C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	156
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1501169.072857
FMO2-HF: Nuclear repulsion	1438892.955209
FMO2-HF: Total energy	-62276.117648
FMO2-MP2: Total energy	-62457.929128

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: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.
-1.027	0.612	-0.027	-0.738	-0.874	0.002

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 : -0.013 / q_NPA : -0.013

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	-0.020	-0.018	3.804	-0.150	1.460	-0.026	-0.732	-0.852	0.002
4	A	25	SER	0	-0.003	-0.003	5.148	-0.281	-0.252	-0.001	-0.006	-0.022	0.000
5	A	26	LYS	1	0.947	0.953	7.141	-0.081	-0.081	0.000	0.000	0.000	0.000
6	A	27	GLU	-1	-0.855	-0.914	10.203	0.557	0.557	0.000	0.000	0.000	0.000
7	A	28	ARG	1	0.933	0.971	7.059	-0.810	-0.810	0.000	0.000	0.000	0.000
8	A	29	HIS	0	0.049	0.018	11.740	-0.083	-0.083	0.000	0.000	0.000	0.000
9	A	30	SER	0	0.029	0.011	13.295	0.022	0.022	0.000	0.000	0.000	0.000
10	A	31	VAL	0	0.068	0.050	15.922	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	32	SER	0	0.073	0.029	18.239	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	33	LYS	1	0.853	0.930	13.610	-0.226	-0.226	0.000	0.000	0.000	0.000
13	A	34	ARG	1	0.910	0.955	18.103	-0.190	-0.190	0.000	0.000	0.000	0.000
14	A	35	LEU	0	0.072	0.035	20.583	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	36	GLN	0	0.018	0.010	20.486	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	37	GLN	0	-0.076	-0.045	20.690	0.006	0.006	0.000	0.000	0.000	0.000
17	A	38	GLU	-1	-0.753	-0.872	22.908	0.076	0.076	0.000	0.000	0.000	0.000
18	A	39	LEU	0	0.012	0.016	25.719	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	40	ARG	1	0.902	0.961	20.752	0.023	0.023	0.000	0.000	0.000	0.000
20	A	41	THR	0	0.026	0.006	26.176	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	42	LEU	0	0.020	0.036	28.655	0.000	0.000	0.000	0.000	0.000	0.000
22	A	43	LEU	0	-0.002	-0.003	30.619	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	44	MET	0	-0.080	-0.052	29.253	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	45	SER	0	-0.054	-0.034	32.193	0.002	0.002	0.000	0.000	0.000	0.000
25	A	46	GLY	0	-0.020	0.011	34.280	0.000	0.000	0.000	0.000	0.000	0.000
26	A	47	ASP	-1	-0.762	-0.847	36.223	0.018	0.018	0.000	0.000	0.000	0.000
27	A	48	PRO	0	0.011	-0.005	39.075	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	49	GLY	0	0.005	-0.001	42.510	0.003	0.003	0.000	0.000	0.000	0.000
29	A	50	ILE	0	0.034	0.029	36.951	0.002	0.002	0.000	0.000	0.000	0.000
30	A	51	THR	0	-0.060	-0.030	36.909	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	52	ALA	0	0.008	-0.003	33.206	0.004	0.004	0.000	0.000	0.000	0.000
32	A	53	PHE	0	0.001	0.010	31.536	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	54	PRO	0	-0.007	-0.014	28.065	0.005	0.005	0.000	0.000	0.000	0.000
34	A	55	ASP	-1	-0.947	-0.989	30.600	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	56	GLY	0	0.031	0.013	31.427	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	57	ASP	-1	-0.973	-0.970	28.391	-0.069	-0.069	0.000	0.000	0.000	0.000
37	A	58	ASN	0	0.011	0.009	27.123	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	59	LEU	0	-0.003	-0.007	22.247	0.004	0.004	0.000	0.000	0.000	0.000
39	A	60	PHE	0	-0.016	-0.018	21.169	0.011	0.011	0.000	0.000	0.000	0.000
40	A	61	LYS	1	0.874	0.938	27.111	0.006	0.006	0.000	0.000	0.000	0.000
41	A	62	TRP	0	-0.011	0.004	26.569	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	63	VAL	0	0.021	0.017	32.371	0.005	0.005	0.000	0.000	0.000	0.000
43	A	64	ALA	0	-0.013	-0.015	35.782	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	65	THR	0	-0.068	-0.053	37.377	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	66	LEU	0	0.029	0.019	39.453	0.001	0.001	0.000	0.000	0.000	0.000
46	A	67	ASP	-1	-0.826	-0.900	42.496	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	68	GLY	0	0.020	0.004	45.648	0.002	0.002	0.000	0.000	0.000	0.000
48	A	69	PRO	0	-0.018	-0.002	46.825	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	70	LYS	1	0.837	0.895	48.182	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	71	ASP	-1	-0.917	-0.958	50.841	0.012	0.012	0.000	0.000	0.000	0.000
51	A	72	THR	0	0.018	0.014	50.762	0.002	0.002	0.000	0.000	0.000	0.000
52	A	73	VAL	0	-0.017	-0.014	53.869	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	74	TYR	0	0.025	-0.017	50.168	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	75	GLU	-1	-0.767	-0.834	51.165	0.005	0.005	0.000	0.000	0.000	0.000
55	A	76	SER	0	-0.108	-0.064	51.421	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	77	LEU	0	-0.031	0.009	50.787	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	78	LYS	1	0.831	0.902	44.674	0.007	0.007	0.000	0.000	0.000	0.000
58	A	79	TYR	0	0.041	0.021	44.777	0.000	0.000	0.000	0.000	0.000	0.000
59	A	80	LYS	1	1.019	1.015	41.675	0.011	0.011	0.000	0.000	0.000	0.000
60	A	81	LEU	0	0.000	0.014	38.875	0.002	0.002	0.000	0.000	0.000	0.000
61	A	82	THR	0	-0.041	-0.015	36.170	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	83	LEU	0	0.009	0.007	32.365	0.005	0.005	0.000	0.000	0.000	0.000
63	A	84	GLU	-1	-0.874	-0.920	31.254	0.011	0.011	0.000	0.000	0.000	0.000
64	A	85	PHE	0	0.006	-0.004	26.418	0.010	0.010	0.000	0.000	0.000	0.000
65	A	86	PRO	0	0.011	0.015	27.181	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	87	SER	0	-0.003	-0.014	23.347	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	88	ASP	-1	-0.815	-0.918	22.331	0.152	0.152	0.000	0.000	0.000	0.000
68	A	89	TYR	0	-0.066	-0.009	23.535	0.019	0.019	0.000	0.000	0.000	0.000
69	A	90	PRO	0	-0.017	-0.028	21.586	0.015	0.015	0.000	0.000	0.000	0.000
70	A	91	TYR	0	0.005	-0.026	18.777	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	92	LYS	1	0.835	0.929	25.408	-0.117	-0.117	0.000	0.000	0.000	0.000
72	A	93	PRO	0	0.035	0.037	28.072	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	94	PRO	0	-0.020	-0.013	29.906	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	95	VAL	0	0.004	-0.001	31.220	0.001	0.001	0.000	0.000	0.000	0.000
75	A	96	VAL	0	-0.001	-0.006	34.532	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	97	LYS	1	0.895	0.951	36.796	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	98	PHE	0	0.025	0.001	40.026	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	99	THR	0	-0.093	-0.065	40.844	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	100	THR	0	-0.042	-0.005	43.626	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	101	PRO	0	0.035	0.002	46.606	0.002	0.002	0.000	0.000	0.000	0.000
81	A	102	CYS	0	0.003	0.002	47.032	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	103	TRP	0	-0.013	0.009	49.083	0.002	0.002	0.000	0.000	0.000	0.000
83	A	104	HIS	0	0.090	0.040	47.865	0.000	0.000	0.000	0.000	0.000	0.000
84	A	105	PRO	0	0.047	0.040	50.701	0.000	0.000	0.000	0.000	0.000	0.000
85	A	106	ASN	0	-0.016	-0.018	46.215	0.000	0.000	0.000	0.000	0.000	0.000
86	A	107	VAL	0	0.012	0.010	45.307	0.002	0.002	0.000	0.000	0.000	0.000
87	A	108	ASP	-1	-0.747	-0.847	46.550	0.026	0.026	0.000	0.000	0.000	0.000
88	A	109	GLN	0	-0.001	-0.021	48.330	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	110	SER	0	-0.040	-0.019	45.340	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	111	GLY	0	-0.024	0.008	44.545	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	112	ASN	0	-0.063	-0.056	42.095	0.001	0.001	0.000	0.000	0.000	0.000
92	A	113	ILE	0	0.031	0.010	39.999	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	114	CYS	0	-0.030	-0.005	41.684	0.004	0.004	0.000	0.000	0.000	0.000
94	A	115	LEU	0	0.018	-0.002	38.791	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	116	ASP	-1	-0.834	-0.917	39.713	0.062	0.062	0.000	0.000	0.000	0.000
96	A	117	ILE	0	-0.026	-0.018	35.287	0.005	0.005	0.000	0.000	0.000	0.000
97	A	118	LEU	0	-0.016	-0.010	34.717	0.005	0.005	0.000	0.000	0.000	0.000
98	A	119	LYS	1	0.809	0.872	35.806	-0.068	-0.068	0.000	0.000	0.000	0.000
99	A	120	GLU	-1	-0.828	-0.884	35.336	0.080	0.080	0.000	0.000	0.000	0.000
100	A	121	ASN	0	0.018	0.005	36.118	0.009	0.009	0.000	0.000	0.000	0.000
101	A	122	TRP	0	-0.023	-0.011	27.733	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	123	THR	0	0.008	0.003	29.870	0.011	0.011	0.000	0.000	0.000	0.000
103	A	124	ALA	0	-0.015	-0.005	24.561	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	125	SER	0	-0.045	-0.027	25.693	0.007	0.007	0.000	0.000	0.000	0.000
105	A	126	TYR	0	-0.060	-0.015	27.548	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	127	ASP	-1	-0.834	-0.893	28.057	0.061	0.061	0.000	0.000	0.000	0.000
107	A	128	VAL	0	0.008	-0.016	28.934	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	129	ARG	1	0.813	0.874	31.182	-0.032	-0.032	0.000	0.000	0.000	0.000
109	A	130	THR	0	-0.002	-0.018	32.235	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	131	ILE	0	-0.022	0.006	31.959	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	132	LEU	0	0.000	-0.008	34.763	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	133	LEU	0	0.021	0.022	36.377	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	134	SER	0	-0.042	-0.041	37.569	0.000	0.000	0.000	0.000	0.000	0.000
114	A	135	LEU	0	-0.020	-0.006	39.521	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	136	GLN	0	-0.055	-0.031	41.260	0.000	0.000	0.000	0.000	0.000	0.000
116	A	137	SER	0	0.003	-0.018	42.792	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	138	LEU	0	0.001	0.014	43.489	0.000	0.000	0.000	0.000	0.000	0.000
118	A	139	LEU	0	-0.070	-0.031	45.671	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	140	GLY	0	-0.026	-0.027	48.021	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	141	GLU	-1	-0.949	-0.959	47.695	0.029	0.029	0.000	0.000	0.000	0.000
121	A	142	PRO	0	-0.040	-0.009	48.144	0.002	0.002	0.000	0.000	0.000	0.000
122	A	143	ASN	0	0.016	0.016	45.917	0.000	0.000	0.000	0.000	0.000	0.000
123	A	144	ASN	0	0.017	-0.027	49.848	0.001	0.001	0.000	0.000	0.000	0.000
124	A	145	ALA	0	-0.003	0.011	50.579	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	146	SER	0	-0.015	-0.007	49.738	0.000	0.000	0.000	0.000	0.000	0.000
126	A	147	PRO	0	-0.022	-0.009	49.762	0.001	0.001	0.000	0.000	0.000	0.000
127	A	148	LEU	0	-0.046	-0.007	45.463	0.000	0.000	0.000	0.000	0.000	0.000
128	A	149	ASN	0	-0.045	-0.024	50.222	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	150	ALA	0	0.079	0.020	53.142	0.000	0.000	0.000	0.000	0.000	0.000
130	A	151	GLN	0	0.037	0.021	56.291	0.000	0.000	0.000	0.000	0.000	0.000
131	A	152	ALA	0	-0.025	-0.003	54.115	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	153	ALA	0	0.018	-0.013	54.350	0.000	0.000	0.000	0.000	0.000	0.000
133	A	154	ASP	-1	-0.920	-0.950	55.866	0.023	0.023	0.000	0.000	0.000	0.000
134	A	155	MET	0	-0.087	-0.034	59.267	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	156	TRP	0	0.040	0.028	53.433	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	157	SER	0	-0.023	0.002	58.077	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	158	ASN	0	0.013	0.018	61.061	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	159	GLN	0	0.033	-0.020	56.630	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	160	THR	0	-0.023	-0.006	60.802	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	161	GLU	-1	-0.832	-0.916	63.298	0.009	0.009	0.000	0.000	0.000	0.000
141	A	162	TYR	0	0.020	0.003	53.355	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	163	LYS	1	0.940	0.977	58.092	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	164	LYS	1	0.799	0.885	59.390	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	165	VAL	0	0.040	0.022	59.007	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	166	LEU	0	-0.035	-0.002	52.950	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	167	HIS	0	-0.045	-0.051	55.772	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	168	GLU	-1	-0.869	-0.900	57.856	0.006	0.006	0.000	0.000	0.000	0.000
148	A	169	LYS	1	0.913	0.948	56.283	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	170	TYR	0	-0.057	-0.034	49.486	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	171	LYS	1	0.958	0.967	54.609	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	172	THR	0	-0.005	-0.013	57.207	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	173	ALA	0	-0.051	-0.018	52.835	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	174	GLN	0	-0.085	-0.038	51.543	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	175	SER	0	-0.041	-0.025	54.318	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	176	ASP	-1	-0.895	-0.923	57.187	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	177	LYS	1	0.919	0.956	49.785	0.004	0.004	0.000	0.000	0.000	0.000

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