FMO DATABASE

FMODB ID: 94JV2

Calculation Name: 2EMQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EMQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5L147

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	OptAll
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	135
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1183299.513984
FMO2-HF: Nuclear repulsion	1128232.609341
FMO2-HF: Total energy	-55066.904643
FMO2-MP2: Total energy	-55223.583585

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:GLN)

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

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.
-10.652	-6.307	0.166	-2.015	-2.5	0.009

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.014

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	THR	0	-0.002	-0.022	3.456	1.020	3.503	0.012	-1.319	-1.177	0.005
4	A	13	VAL	0	0.019	0.005	6.038	-0.049	-0.049	0.000	0.000	0.000	0.000
5	A	14	LYS	1	0.868	0.918	9.607	-0.123	-0.123	0.000	0.000	0.000	0.000
6	A	15	PRO	0	-0.044	-0.023	9.212	-0.045	-0.045	0.000	0.000	0.000	0.000
7	A	16	PHE	0	-0.042	-0.028	8.419	0.025	0.025	0.000	0.000	0.000	0.000
8	A	17	LEU	0	-0.049	0.001	13.572	0.046	0.046	0.000	0.000	0.000	0.000
9	A	18	ILE	0	-0.001	0.002	15.789	-0.083	-0.083	0.000	0.000	0.000	0.000
10	A	19	PRO	0	0.015	0.011	19.505	0.031	0.031	0.000	0.000	0.000	0.000
11	A	20	ALA	0	0.063	0.016	20.955	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	21	ASP	-1	-0.810	-0.884	23.522	0.145	0.145	0.000	0.000	0.000	0.000
13	A	22	LYS	1	0.744	0.846	24.457	-0.174	-0.174	0.000	0.000	0.000	0.000
14	A	23	VAL	0	-0.073	-0.022	22.396	0.020	0.020	0.000	0.000	0.000	0.000
15	A	24	ALA	0	0.013	0.014	25.810	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	25	HIS	0	-0.025	-0.019	27.888	0.014	0.014	0.000	0.000	0.000	0.000
17	A	26	VAL	0	0.029	0.023	29.737	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	27	GLN	0	0.044	0.017	31.390	0.005	0.005	0.000	0.000	0.000	0.000
19	A	28	PRO	0	0.022	-0.001	32.145	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	29	GLY	0	0.077	0.046	34.515	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	30	ASN	0	-0.066	-0.039	35.994	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	31	TYR	0	0.065	0.039	38.547	0.005	0.005	0.000	0.000	0.000	0.000
23	A	32	LEU	0	0.019	0.012	37.400	0.009	0.009	0.000	0.000	0.000	0.000
24	A	33	ASP	-1	-0.813	-0.906	39.080	0.131	0.131	0.000	0.000	0.000	0.000
25	A	34	HIS	0	-0.007	-0.003	36.598	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	35	ALA	0	0.023	0.001	34.979	0.005	0.005	0.000	0.000	0.000	0.000
27	A	36	LEU	0	-0.008	0.007	35.554	0.012	0.012	0.000	0.000	0.000	0.000
28	A	37	LEU	0	-0.003	0.015	37.407	0.004	0.004	0.000	0.000	0.000	0.000
29	A	38	VAL	0	0.044	0.007	33.215	0.001	0.001	0.000	0.000	0.000	0.000
30	A	39	LEU	0	0.008	0.008	30.469	0.007	0.007	0.000	0.000	0.000	0.000
31	A	40	THR	0	-0.026	-0.023	33.484	0.006	0.006	0.000	0.000	0.000	0.000
32	A	41	LYS	1	0.775	0.888	35.034	-0.159	-0.159	0.000	0.000	0.000	0.000
33	A	42	THR	0	-0.056	-0.019	29.783	0.008	0.008	0.000	0.000	0.000	0.000
34	A	43	GLY	0	0.001	0.000	28.899	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	44	TYR	0	-0.040	-0.031	23.141	0.040	0.040	0.000	0.000	0.000	0.000
36	A	45	SER	0	0.024	0.010	25.783	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	46	ALA	0	-0.031	-0.026	25.888	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	47	ILE	0	0.011	0.018	26.937	0.013	0.013	0.000	0.000	0.000	0.000
39	A	48	PRO	0	0.000	-0.009	23.991	0.004	0.004	0.000	0.000	0.000	0.000
40	A	49	VAL	0	-0.010	0.009	26.511	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	50	LEU	0	0.005	-0.003	25.377	0.018	0.018	0.000	0.000	0.000	0.000
42	A	51	ASP	-1	-0.732	-0.837	29.075	0.163	0.163	0.000	0.000	0.000	0.000
43	A	52	THR	0	0.015	-0.009	31.106	0.004	0.004	0.000	0.000	0.000	0.000
44	A	53	SER	0	-0.102	-0.061	30.191	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	54	TYR	0	0.035	0.000	24.963	0.006	0.006	0.000	0.000	0.000	0.000
46	A	55	LYS	1	0.897	0.971	25.287	-0.157	-0.157	0.000	0.000	0.000	0.000
47	A	56	LEU	0	-0.022	-0.012	21.586	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	57	HIS	0	-0.035	-0.027	25.278	0.012	0.012	0.000	0.000	0.000	0.000
49	A	58	GLY	0	0.017	-0.009	26.070	0.009	0.009	0.000	0.000	0.000	0.000
50	A	59	LEU	0	-0.062	-0.015	22.551	0.008	0.008	0.000	0.000	0.000	0.000
51	A	60	ILE	0	0.050	0.013	27.015	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	61	SER	0	0.046	0.007	29.356	0.005	0.005	0.000	0.000	0.000	0.000
53	A	62	MET	0	0.062	0.020	31.283	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	63	THR	0	-0.007	0.002	32.117	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	64	MET	0	-0.015	0.012	28.006	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	65	MET	0	-0.013	0.008	34.035	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	66	MET	0	-0.011	-0.004	37.109	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	67	ASP	-1	-0.916	-0.960	36.352	0.188	0.188	0.000	0.000	0.000	0.000
59	A	68	ALA	0	0.003	0.004	37.804	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	69	ILE	0	-0.045	-0.013	39.493	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	70	LEU	0	-0.013	-0.001	40.274	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	71	GLY	0	0.035	0.031	43.668	0.000	0.000	0.000	0.000	0.000	0.000
63	A	72	LEU	0	-0.047	-0.044	47.186	0.001	0.001	0.000	0.000	0.000	0.000
64	A	73	GLU	-1	-0.954	-0.965	49.224	0.088	0.088	0.000	0.000	0.000	0.000
65	A	74	ARG	1	0.749	0.832	49.310	-0.104	-0.104	0.000	0.000	0.000	0.000
66	A	75	ILE	0	0.006	0.013	43.463	0.004	0.004	0.000	0.000	0.000	0.000
67	A	76	GLU	-1	-0.855	-0.908	46.051	0.108	0.108	0.000	0.000	0.000	0.000
68	A	77	PHE	0	-0.010	-0.032	43.587	0.003	0.003	0.000	0.000	0.000	0.000
69	A	78	GLU	-1	-0.762	-0.841	45.993	0.106	0.106	0.000	0.000	0.000	0.000
70	A	79	ARG	1	0.827	0.874	42.955	-0.133	-0.133	0.000	0.000	0.000	0.000
71	A	80	LEU	0	-0.040	-0.017	40.701	0.006	0.006	0.000	0.000	0.000	0.000
72	A	81	GLU	-1	-0.870	-0.948	43.026	0.115	0.115	0.000	0.000	0.000	0.000
73	A	82	THR	0	-0.081	-0.035	45.157	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	83	MET	0	0.010	0.043	40.494	0.000	0.000	0.000	0.000	0.000	0.000
75	A	84	LYS	1	0.844	0.918	39.066	-0.123	-0.123	0.000	0.000	0.000	0.000
76	A	85	VAL	0	-0.001	-0.007	34.274	0.008	0.008	0.000	0.000	0.000	0.000
77	A	86	GLU	-1	-0.901	-0.969	34.424	0.167	0.167	0.000	0.000	0.000	0.000
78	A	87	GLU	-1	-0.852	-0.915	35.463	0.149	0.149	0.000	0.000	0.000	0.000
79	A	88	VAL	0	-0.020	-0.005	34.327	0.003	0.003	0.000	0.000	0.000	0.000
80	A	89	MET	0	-0.090	-0.020	30.350	0.016	0.016	0.000	0.000	0.000	0.000
81	A	90	ASN	0	0.012	-0.005	25.337	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	91	ARG	1	0.913	0.934	27.268	-0.205	-0.205	0.000	0.000	0.000	0.000
83	A	92	ASN	0	-0.009	0.003	24.685	0.019	0.019	0.000	0.000	0.000	0.000
84	A	93	ILE	0	-0.031	0.000	22.012	0.014	0.014	0.000	0.000	0.000	0.000
85	A	94	PRO	0	-0.007	-0.002	16.753	0.016	0.016	0.000	0.000	0.000	0.000
86	A	95	ARG	1	0.800	0.885	17.029	-0.466	-0.466	0.000	0.000	0.000	0.000
87	A	96	LEU	0	-0.049	-0.022	10.878	0.172	0.172	0.000	0.000	0.000	0.000
88	A	97	ARG	1	0.927	0.950	9.729	-0.548	-0.548	0.000	0.000	0.000	0.000
89	A	98	LEU	0	0.039	0.005	11.706	0.168	0.168	0.000	0.000	0.000	0.000
90	A	99	ASP	-1	-0.834	-0.888	9.048	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	100	ASP	-1	-0.743	-0.847	8.259	1.515	1.515	0.000	0.000	0.000	0.000
92	A	101	SER	0	0.011	0.009	3.664	-1.029	-0.549	0.011	-0.208	-0.283	0.001
93	A	102	LEU	0	0.015	-0.002	4.360	-0.446	-0.317	-0.001	-0.010	-0.119	0.000
94	A	103	MET	0	0.024	0.006	3.200	-3.987	-2.778	0.145	-0.478	-0.877	0.003
95	A	104	LYS	1	0.858	0.942	5.242	-3.597	-3.553	-0.001	0.000	-0.044	0.000
96	A	105	ALA	0	0.030	0.013	8.090	-0.749	-0.749	0.000	0.000	0.000	0.000
97	A	106	VAL	0	0.000	-0.018	8.224	-0.566	-0.566	0.000	0.000	0.000	0.000
98	A	107	GLY	0	0.029	0.013	9.348	-0.443	-0.443	0.000	0.000	0.000	0.000
99	A	108	LEU	0	0.004	0.003	11.215	-0.358	-0.358	0.000	0.000	0.000	0.000
100	A	109	ILE	0	-0.008	0.008	12.842	-0.233	-0.233	0.000	0.000	0.000	0.000
101	A	110	VAL	0	0.010	0.025	13.427	-0.153	-0.153	0.000	0.000	0.000	0.000
102	A	111	ASN	0	0.009	0.019	16.075	-0.097	-0.097	0.000	0.000	0.000	0.000
103	A	112	HIS	0	-0.034	-0.024	17.084	-0.158	-0.158	0.000	0.000	0.000	0.000
104	A	113	PRO	0	-0.006	-0.008	18.412	0.057	0.057	0.000	0.000	0.000	0.000
105	A	114	PHE	0	-0.032	-0.032	18.274	0.020	0.020	0.000	0.000	0.000	0.000
106	A	115	VAL	0	0.006	0.013	15.139	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	116	CYS	0	0.002	0.011	17.574	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	117	VAL	0	-0.033	-0.017	14.249	0.098	0.098	0.000	0.000	0.000	0.000
109	A	118	GLU	-1	-0.800	-0.896	16.477	0.368	0.368	0.000	0.000	0.000	0.000
110	A	119	ASN	0	-0.022	-0.068	16.284	0.057	0.057	0.000	0.000	0.000	0.000
111	A	120	ASP	-1	-0.851	-0.924	14.641	0.261	0.261	0.000	0.000	0.000	0.000
112	A	121	ASP	-1	-0.873	-0.901	17.652	0.095	0.095	0.000	0.000	0.000	0.000
113	A	122	GLY	0	-0.029	-0.006	20.365	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	123	TYR	0	-0.036	-0.020	21.498	0.000	0.000	0.000	0.000	0.000	0.000
115	A	124	PHE	0	-0.007	-0.008	20.955	0.037	0.037	0.000	0.000	0.000	0.000
116	A	125	ALA	0	0.038	0.004	18.097	-0.036	-0.036	0.000	0.000	0.000	0.000
117	A	126	GLY	0	0.011	-0.002	19.525	-0.036	-0.036	0.000	0.000	0.000	0.000
118	A	127	ILE	0	-0.039	-0.007	18.324	0.041	0.041	0.000	0.000	0.000	0.000
119	A	128	PHE	0	0.034	0.028	10.708	0.011	0.011	0.000	0.000	0.000	0.000
120	A	129	THR	0	0.038	-0.003	15.934	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	130	ARG	1	0.893	0.934	15.976	-0.585	-0.585	0.000	0.000	0.000	0.000
122	A	131	ARG	1	0.906	0.955	17.510	-0.314	-0.314	0.000	0.000	0.000	0.000
123	A	132	GLU	-1	-0.779	-0.889	16.454	0.327	0.327	0.000	0.000	0.000	0.000
124	A	133	VAL	0	0.039	0.031	12.164	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	134	LEU	0	0.013	0.004	14.493	-0.049	-0.049	0.000	0.000	0.000	0.000
126	A	135	LYS	1	0.840	0.918	17.425	-0.367	-0.367	0.000	0.000	0.000	0.000
127	A	136	GLN	0	0.016	0.008	11.704	-0.159	-0.159	0.000	0.000	0.000	0.000
128	A	137	LEU	0	0.029	0.005	13.976	-0.073	-0.073	0.000	0.000	0.000	0.000
129	A	138	ASN	0	-0.014	-0.013	15.701	-0.093	-0.093	0.000	0.000	0.000	0.000
130	A	139	LYS	1	0.902	0.942	16.281	-0.240	-0.240	0.000	0.000	0.000	0.000
131	A	140	GLN	0	-0.060	-0.016	11.416	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	141	LEU	0	-0.013	0.014	16.602	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	142	HIS	0	0.009	-0.006	19.837	-0.046	-0.046	0.000	0.000	0.000	0.000
134	A	143	ARG	1	0.942	0.988	22.706	-0.125	-0.125	0.000	0.000	0.000	0.000
135	A	144	PRO	0	-0.007	0.002	24.954	-0.024	-0.024	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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