FMO DATABASE

FMODB ID: LZ839

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1183481.589805
FMO2-HF: Nuclear repulsion	1128415.173454
FMO2-HF: Total energy	-55066.41635
FMO2-MP2: Total energy	-55223.18022

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.
-10.144	-6.363	0.008	-1.68	-2.11	0.01

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 : 0.021 / q_NPA : 0.010

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	0.007	-0.023	3.786	0.683	3.096	-0.017	-1.245	-1.151	0.008
4	A	13	VAL	0	-0.008	-0.009	6.312	-0.099	-0.099	0.000	0.000	0.000	0.000
5	A	14	LYS	1	0.853	0.899	9.809	-0.048	-0.048	0.000	0.000	0.000	0.000
6	A	15	PRO	0	-0.050	-0.012	8.992	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	16	PHE	0	-0.019	-0.012	8.343	0.001	0.001	0.000	0.000	0.000	0.000
8	A	17	LEU	0	-0.061	-0.012	13.499	0.016	0.016	0.000	0.000	0.000	0.000
9	A	18	ILE	0	-0.013	0.011	15.861	-0.079	-0.079	0.000	0.000	0.000	0.000
10	A	19	PRO	0	0.034	0.005	19.548	0.026	0.026	0.000	0.000	0.000	0.000
11	A	20	ALA	0	0.054	0.019	21.210	0.002	0.002	0.000	0.000	0.000	0.000
12	A	21	ASP	-1	-0.803	-0.884	23.583	0.137	0.137	0.000	0.000	0.000	0.000
13	A	22	LYS	1	0.765	0.871	24.601	-0.158	-0.158	0.000	0.000	0.000	0.000
14	A	23	VAL	0	-0.072	-0.034	22.803	0.017	0.017	0.000	0.000	0.000	0.000
15	A	24	ALA	0	0.002	0.014	26.230	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	25	HIS	0	-0.023	-0.020	28.078	0.014	0.014	0.000	0.000	0.000	0.000
17	A	26	VAL	0	0.023	0.010	29.867	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	27	GLN	0	0.067	0.026	31.875	0.004	0.004	0.000	0.000	0.000	0.000
19	A	28	PRO	0	0.020	-0.007	32.371	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	29	GLY	0	0.066	0.041	34.735	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	30	ASN	0	-0.081	-0.050	36.376	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	31	TYR	0	0.074	0.043	38.977	0.005	0.005	0.000	0.000	0.000	0.000
23	A	32	LEU	0	0.040	0.012	37.720	0.006	0.006	0.000	0.000	0.000	0.000
24	A	33	ASP	-1	-0.836	-0.926	39.331	0.122	0.122	0.000	0.000	0.000	0.000
25	A	34	HIS	0	-0.004	0.006	37.041	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	35	ALA	0	0.001	-0.011	35.046	0.005	0.005	0.000	0.000	0.000	0.000
27	A	36	LEU	0	-0.027	-0.005	35.884	0.010	0.010	0.000	0.000	0.000	0.000
28	A	37	LEU	0	-0.005	0.014	37.711	0.004	0.004	0.000	0.000	0.000	0.000
29	A	38	VAL	0	0.033	-0.008	33.147	0.002	0.002	0.000	0.000	0.000	0.000
30	A	39	LEU	0	-0.020	-0.015	30.901	0.007	0.007	0.000	0.000	0.000	0.000
31	A	40	THR	0	-0.073	-0.047	33.743	0.003	0.003	0.000	0.000	0.000	0.000
32	A	41	LYS	1	0.856	0.937	35.837	-0.137	-0.137	0.000	0.000	0.000	0.000
33	A	42	THR	0	-0.038	0.017	30.197	0.006	0.006	0.000	0.000	0.000	0.000
34	A	43	GLY	0	0.014	-0.002	29.537	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	44	TYR	0	-0.064	-0.040	23.166	0.036	0.036	0.000	0.000	0.000	0.000
36	A	45	SER	0	0.025	0.010	25.809	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	46	ALA	0	-0.014	-0.015	26.131	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	47	ILE	0	0.022	0.015	27.206	0.012	0.012	0.000	0.000	0.000	0.000
39	A	48	PRO	0	-0.008	-0.014	24.257	0.001	0.001	0.000	0.000	0.000	0.000
40	A	49	VAL	0	-0.004	0.008	26.731	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.017	0.003	25.460	0.014	0.014	0.000	0.000	0.000	0.000
42	A	51	ASP	-1	-0.745	-0.854	29.221	0.151	0.151	0.000	0.000	0.000	0.000
43	A	52	THR	0	0.033	-0.003	31.441	0.002	0.002	0.000	0.000	0.000	0.000
44	A	53	SER	0	-0.079	-0.050	29.704	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	54	TYR	0	0.013	0.006	25.023	0.004	0.004	0.000	0.000	0.000	0.000
46	A	55	LYS	1	0.895	0.957	24.930	-0.147	-0.147	0.000	0.000	0.000	0.000
47	A	56	LEU	0	-0.025	-0.015	21.849	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	57	HIS	0	-0.040	-0.036	25.436	0.006	0.006	0.000	0.000	0.000	0.000
49	A	58	GLY	0	0.023	-0.001	26.106	0.004	0.004	0.000	0.000	0.000	0.000
50	A	59	LEU	0	-0.045	-0.003	23.002	0.001	0.001	0.000	0.000	0.000	0.000
51	A	60	ILE	0	0.080	0.023	27.534	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	61	SER	0	0.041	0.003	29.576	0.002	0.002	0.000	0.000	0.000	0.000
53	A	62	MET	0	0.074	0.016	31.542	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	63	THR	0	-0.009	0.002	32.497	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	64	MET	0	-0.031	0.011	28.296	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	65	MET	0	0.018	0.021	34.263	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	66	MET	0	-0.006	-0.010	37.482	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	67	ASP	-1	-0.934	-0.969	36.558	0.178	0.178	0.000	0.000	0.000	0.000
59	A	68	ALA	0	-0.008	0.014	38.324	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	69	ILE	0	-0.059	-0.025	40.076	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	70	LEU	0	-0.007	-0.004	40.618	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	71	GLY	0	0.011	0.016	44.112	0.000	0.000	0.000	0.000	0.000	0.000
63	A	72	LEU	0	-0.049	-0.036	47.480	0.001	0.001	0.000	0.000	0.000	0.000
64	A	73	GLU	-1	-0.944	-0.972	49.602	0.082	0.082	0.000	0.000	0.000	0.000
65	A	74	ARG	1	0.766	0.845	49.803	-0.096	-0.096	0.000	0.000	0.000	0.000
66	A	75	ILE	0	0.001	0.012	43.968	0.003	0.003	0.000	0.000	0.000	0.000
67	A	76	GLU	-1	-0.841	-0.902	46.748	0.101	0.101	0.000	0.000	0.000	0.000
68	A	77	PHE	0	-0.003	-0.037	43.740	0.003	0.003	0.000	0.000	0.000	0.000
69	A	78	GLU	-1	-0.766	-0.838	46.723	0.097	0.097	0.000	0.000	0.000	0.000
70	A	79	ARG	1	0.838	0.890	43.539	-0.122	-0.122	0.000	0.000	0.000	0.000
71	A	80	LEU	0	-0.041	-0.013	41.076	0.005	0.005	0.000	0.000	0.000	0.000
72	A	81	GLU	-1	-0.848	-0.935	43.564	0.106	0.106	0.000	0.000	0.000	0.000
73	A	82	THR	0	-0.085	-0.046	46.096	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	83	MET	0	-0.010	0.039	40.946	0.000	0.000	0.000	0.000	0.000	0.000
75	A	84	LYS	1	0.884	0.943	39.387	-0.111	-0.111	0.000	0.000	0.000	0.000
76	A	85	VAL	0	0.003	-0.008	34.273	0.007	0.007	0.000	0.000	0.000	0.000
77	A	86	GLU	-1	-0.955	-0.975	34.592	0.154	0.154	0.000	0.000	0.000	0.000
78	A	87	GLU	-1	-0.868	-0.926	35.555	0.138	0.138	0.000	0.000	0.000	0.000
79	A	88	VAL	0	-0.018	-0.003	34.699	0.002	0.002	0.000	0.000	0.000	0.000
80	A	89	MET	0	-0.097	-0.026	30.839	0.015	0.015	0.000	0.000	0.000	0.000
81	A	90	ASN	0	0.023	0.009	25.947	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	91	ARG	1	0.917	0.940	27.731	-0.188	-0.188	0.000	0.000	0.000	0.000
83	A	92	ASN	0	-0.011	0.003	25.212	0.020	0.020	0.000	0.000	0.000	0.000
84	A	93	ILE	0	-0.032	-0.006	22.431	0.017	0.017	0.000	0.000	0.000	0.000
85	A	94	PRO	0	-0.009	-0.004	17.100	0.007	0.007	0.000	0.000	0.000	0.000
86	A	95	ARG	1	0.828	0.896	17.532	-0.414	-0.414	0.000	0.000	0.000	0.000
87	A	96	LEU	0	-0.048	-0.020	11.075	0.119	0.119	0.000	0.000	0.000	0.000
88	A	97	ARG	1	0.918	0.943	10.143	-0.503	-0.503	0.000	0.000	0.000	0.000
89	A	98	LEU	0	0.002	-0.012	11.475	0.154	0.154	0.000	0.000	0.000	0.000
90	A	99	ASP	-1	-0.828	-0.888	8.994	-0.107	-0.107	0.000	0.000	0.000	0.000
91	A	100	ASP	-1	-0.706	-0.823	8.161	1.378	1.378	0.000	0.000	0.000	0.000
92	A	101	SER	0	0.015	0.009	3.688	-0.953	-0.507	0.008	-0.187	-0.268	0.001
93	A	102	LEU	0	0.041	0.013	4.407	-0.678	-0.536	-0.001	-0.012	-0.128	0.000
94	A	103	MET	0	0.005	-0.009	3.595	-3.029	-2.296	0.019	-0.236	-0.517	0.001
95	A	104	LYS	1	0.850	0.924	5.314	-3.467	-3.420	-0.001	0.000	-0.046	0.000
96	A	105	ALA	0	0.020	0.011	8.128	-0.760	-0.760	0.000	0.000	0.000	0.000
97	A	106	VAL	0	0.006	-0.012	8.830	-0.536	-0.536	0.000	0.000	0.000	0.000
98	A	107	GLY	0	0.029	0.021	9.955	-0.376	-0.376	0.000	0.000	0.000	0.000
99	A	108	LEU	0	0.030	0.015	11.833	-0.310	-0.310	0.000	0.000	0.000	0.000
100	A	109	ILE	0	-0.018	0.009	13.193	-0.206	-0.206	0.000	0.000	0.000	0.000
101	A	110	VAL	0	0.009	0.025	13.907	-0.129	-0.129	0.000	0.000	0.000	0.000
102	A	111	ASN	0	-0.008	-0.002	16.574	-0.096	-0.096	0.000	0.000	0.000	0.000
103	A	112	HIS	0	-0.040	-0.020	17.511	-0.141	-0.141	0.000	0.000	0.000	0.000
104	A	113	PRO	0	-0.013	-0.012	18.707	0.059	0.059	0.000	0.000	0.000	0.000
105	A	114	PHE	0	-0.045	-0.042	18.416	0.023	0.023	0.000	0.000	0.000	0.000
106	A	115	VAL	0	-0.008	0.006	15.892	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	116	CYS	0	-0.004	0.018	17.860	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	117	VAL	0	-0.020	-0.012	14.352	0.077	0.077	0.000	0.000	0.000	0.000
109	A	118	GLU	-1	-0.794	-0.883	16.868	0.317	0.317	0.000	0.000	0.000	0.000
110	A	119	ASN	0	-0.018	-0.058	16.600	0.055	0.055	0.000	0.000	0.000	0.000
111	A	120	ASP	-1	-0.845	-0.933	14.569	0.212	0.212	0.000	0.000	0.000	0.000
112	A	121	ASP	-1	-0.895	-0.906	17.471	0.082	0.082	0.000	0.000	0.000	0.000
113	A	122	GLY	0	0.008	-0.004	20.718	0.001	0.001	0.000	0.000	0.000	0.000
114	A	123	TYR	0	-0.054	-0.030	21.668	0.008	0.008	0.000	0.000	0.000	0.000
115	A	124	PHE	0	-0.006	0.004	20.999	0.031	0.031	0.000	0.000	0.000	0.000
116	A	125	ALA	0	0.025	-0.007	17.980	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	126	GLY	0	0.018	0.000	19.499	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	127	ILE	0	-0.043	-0.003	18.571	0.040	0.040	0.000	0.000	0.000	0.000
119	A	128	PHE	0	0.020	0.010	10.943	0.018	0.018	0.000	0.000	0.000	0.000
120	A	129	THR	0	0.048	0.013	16.214	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	130	ARG	1	0.948	0.963	16.177	-0.537	-0.537	0.000	0.000	0.000	0.000
122	A	131	ARG	1	0.931	0.982	17.866	-0.295	-0.295	0.000	0.000	0.000	0.000
123	A	132	GLU	-1	-0.733	-0.871	16.274	0.326	0.326	0.000	0.000	0.000	0.000
124	A	133	VAL	0	0.034	0.029	12.417	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	134	LEU	0	0.009	-0.010	14.613	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	135	LYS	1	0.743	0.867	17.352	-0.362	-0.362	0.000	0.000	0.000	0.000
127	A	136	GLN	0	-0.023	-0.019	12.054	-0.148	-0.148	0.000	0.000	0.000	0.000
128	A	137	LEU	0	0.040	0.017	14.274	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	138	ASN	0	0.029	0.007	15.741	-0.075	-0.075	0.000	0.000	0.000	0.000
130	A	139	LYS	1	0.938	0.971	16.222	-0.279	-0.279	0.000	0.000	0.000	0.000
131	A	140	GLN	0	-0.069	-0.013	11.567	-0.037	-0.037	0.000	0.000	0.000	0.000
132	A	141	LEU	0	-0.018	0.002	16.559	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	142	HIS	0	-0.029	-0.031	19.839	-0.047	-0.047	0.000	0.000	0.000	0.000
134	A	143	ARG	1	0.949	0.979	22.621	-0.155	-0.155	0.000	0.000	0.000	0.000
135	A	144	PRO	0	0.004	0.023	24.946	-0.020	-0.020	0.000	0.000	0.000	0.000

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