FMO DATABASE

FMODB ID: MNJLZ

Calculation Name: 3E0H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E0H

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KFZ1

Base Structure: X-ray

Registration Date: 2023-09-23

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	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1350300.85203
FMO2-HF: Nuclear repulsion	1292361.436937
FMO2-HF: Total energy	-57939.415092
FMO2-MP2: Total energy	-58107.87915

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:6:GLN)

Summations of interaction energy for fragment #1(A:6: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.
3.138	4.568	-0.013	-0.494	-0.925	0.001

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.022

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	8	VAL	0	-0.019	-0.002	3.784	1.313	2.574	-0.012	-0.476	-0.774	0.001
4	A	9	CYS	0	-0.017	0.021	6.182	0.171	0.171	0.000	0.000	0.000	0.000
5	A	10	GLU	-1	-0.849	-0.927	8.781	-0.794	-0.794	0.000	0.000	0.000	0.000
6	A	11	LEU	0	0.040	0.047	12.263	0.034	0.034	0.000	0.000	0.000	0.000
7	A	12	LYS	1	0.792	0.878	14.903	0.498	0.498	0.000	0.000	0.000	0.000
8	A	13	GLU	-1	-0.864	-0.942	18.207	-0.055	-0.055	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.044	-0.021	19.012	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.020	0.003	22.991	0.033	0.033	0.000	0.000	0.000	0.000
11	A	16	PRO	0	-0.021	-0.001	26.056	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	17	VAL	0	-0.012	-0.009	27.104	0.003	0.003	0.000	0.000	0.000	0.000
13	A	18	PRO	0	0.025	-0.002	29.673	0.008	0.008	0.000	0.000	0.000	0.000
14	A	19	ALA	0	0.011	0.007	28.787	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.002	0.013	30.748	0.017	0.017	0.000	0.000	0.000	0.000
16	A	21	LEU	0	-0.022	-0.027	27.642	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	22	ILE	0	0.009	0.031	29.975	0.012	0.012	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.872	0.935	29.603	0.054	0.054	0.000	0.000	0.000	0.000
19	A	24	THR	0	-0.037	-0.019	29.988	0.003	0.003	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.001	0.000	29.785	0.012	0.012	0.000	0.000	0.000	0.000
21	A	26	THR	0	-0.063	-0.037	27.166	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	27	THR	0	0.002	-0.011	27.896	0.020	0.020	0.000	0.000	0.000	0.000
23	A	28	MET	0	0.048	0.008	20.546	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	29	SER	0	-0.053	-0.019	25.180	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	30	GLU	-1	-0.868	-0.911	27.592	0.021	0.021	0.000	0.000	0.000	0.000
26	A	31	LEU	0	0.011	0.011	22.027	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	32	GLY	0	0.026	0.017	24.913	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	33	SER	0	0.034	0.000	25.753	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	34	LEU	0	-0.039	-0.002	27.988	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	35	PHE	0	0.031	0.002	22.003	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	36	GLU	-1	-0.978	-0.973	27.282	-0.135	-0.135	0.000	0.000	0.000	0.000
32	A	37	ALA	0	0.006	-0.005	28.861	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	38	GLY	0	0.019	-0.006	30.922	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	39	TYR	0	-0.020	-0.034	23.554	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	40	HIS	0	-0.008	0.008	29.558	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	41	ASP	-1	-0.872	-0.935	32.324	-0.094	-0.094	0.000	0.000	0.000	0.000
37	A	42	ILE	0	0.003	-0.004	29.971	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.017	-0.004	29.236	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	44	GLN	0	-0.087	-0.044	33.428	0.001	0.001	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.007	0.011	36.614	0.005	0.005	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.030	-0.021	32.847	0.003	0.003	0.000	0.000	0.000	0.000
42	A	47	ALA	0	0.025	0.018	36.981	0.003	0.003	0.000	0.000	0.000	0.000
43	A	48	GLY	0	-0.033	-0.005	38.486	0.004	0.004	0.000	0.000	0.000	0.000
44	A	49	GLN	0	-0.045	-0.031	40.012	0.005	0.005	0.000	0.000	0.000	0.000
45	A	50	GLY	0	-0.037	-0.021	41.210	0.000	0.000	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.846	0.931	37.061	0.120	0.120	0.000	0.000	0.000	0.000
47	A	52	SER	0	0.022	0.003	33.001	0.001	0.001	0.000	0.000	0.000	0.000
48	A	53	PRO	0	-0.014	-0.003	29.016	0.005	0.005	0.000	0.000	0.000	0.000
49	A	54	SER	0	-0.030	-0.016	29.851	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	55	GLY	0	0.003	-0.005	25.829	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	56	PRO	0	-0.010	-0.003	21.087	0.020	0.020	0.000	0.000	0.000	0.000
52	A	57	PRO	0	0.031	0.022	22.286	0.024	0.024	0.000	0.000	0.000	0.000
53	A	58	PHE	0	-0.005	-0.009	20.906	-0.042	-0.042	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.026	0.014	20.661	0.033	0.033	0.000	0.000	0.000	0.000
55	A	60	ARG	1	0.797	0.875	20.415	0.037	0.037	0.000	0.000	0.000	0.000
56	A	61	TYR	0	0.005	-0.012	18.776	0.032	0.032	0.000	0.000	0.000	0.000
57	A	62	PHE	0	0.062	0.025	21.533	0.019	0.019	0.000	0.000	0.000	0.000
58	A	63	GLY	0	0.040	0.031	23.308	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	64	MET	0	-0.021	-0.016	22.817	0.020	0.020	0.000	0.000	0.000	0.000
60	A	65	SER	0	0.055	0.025	19.810	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	66	ALA	0	-0.032	-0.022	22.729	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	67	GLY	0	-0.019	-0.006	24.819	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.054	-0.025	27.554	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	69	PHE	0	-0.041	-0.016	24.104	0.012	0.012	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.842	-0.913	26.695	0.007	0.007	0.000	0.000	0.000	0.000
66	A	71	VAL	0	-0.006	-0.017	23.822	0.004	0.004	0.000	0.000	0.000	0.000
67	A	72	GLU	-1	-0.854	-0.924	25.313	-0.052	-0.052	0.000	0.000	0.000	0.000
68	A	73	PHE	0	-0.035	-0.017	24.992	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.029	0.001	25.656	0.017	0.017	0.000	0.000	0.000	0.000
70	A	75	PHE	0	0.026	0.012	25.832	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	76	PRO	0	0.006	0.019	25.363	0.025	0.025	0.000	0.000	0.000	0.000
72	A	77	VAL	0	-0.024	-0.019	28.292	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.920	-0.961	31.831	-0.173	-0.173	0.000	0.000	0.000	0.000
74	A	79	GLY	0	0.006	0.005	34.147	0.008	0.008	0.000	0.000	0.000	0.000
75	A	80	GLY	0	-0.023	-0.017	36.314	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	81	VAL	0	-0.072	-0.028	36.151	0.004	0.004	0.000	0.000	0.000	0.000
77	A	82	GLU	-1	-0.954	-0.967	38.982	-0.076	-0.076	0.000	0.000	0.000	0.000
78	A	83	GLY	0	0.033	0.010	38.185	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	84	SER	0	-0.024	-0.023	38.842	0.006	0.006	0.000	0.000	0.000	0.000
80	A	85	GLY	0	0.018	0.015	39.158	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	86	ARG	1	0.927	0.950	33.716	0.041	0.041	0.000	0.000	0.000	0.000
82	A	87	VAL	0	0.011	0.026	33.997	0.000	0.000	0.000	0.000	0.000	0.000
83	A	88	VAL	0	-0.016	-0.015	34.052	0.005	0.005	0.000	0.000	0.000	0.000
84	A	89	THR	0	0.036	0.022	34.228	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	90	GLY	0	-0.067	-0.042	32.502	0.014	0.014	0.000	0.000	0.000	0.000
86	A	91	LEU	0	-0.034	-0.010	29.946	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	92	THR	0	0.032	0.032	24.813	0.008	0.008	0.000	0.000	0.000	0.000
88	A	93	PRO	0	-0.002	-0.011	22.195	0.013	0.013	0.000	0.000	0.000	0.000
89	A	94	SER	0	-0.015	-0.003	24.861	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	95	GLY	0	-0.008	0.005	24.876	0.021	0.021	0.000	0.000	0.000	0.000
91	A	96	LYS	1	0.871	0.939	20.716	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	97	ALA	0	0.030	0.004	17.601	0.028	0.028	0.000	0.000	0.000	0.000
93	A	98	ALA	0	0.030	0.044	13.223	-0.052	-0.052	0.000	0.000	0.000	0.000
94	A	99	SER	0	-0.034	-0.050	12.948	-0.055	-0.055	0.000	0.000	0.000	0.000
95	A	100	SER	0	0.007	-0.025	7.432	-0.237	-0.237	0.000	0.000	0.000	0.000
96	A	101	LEU	0	-0.066	-0.028	8.980	0.267	0.267	0.000	0.000	0.000	0.000
97	A	102	TYR	0	0.018	-0.007	6.250	-0.935	-0.935	0.000	0.000	0.000	0.000
98	A	103	ILE	0	-0.030	-0.029	7.094	0.560	0.560	0.000	0.000	0.000	0.000
99	A	104	GLY	0	0.043	0.030	7.258	-0.665	-0.665	0.000	0.000	0.000	0.000
100	A	105	PRO	0	0.015	0.001	9.219	0.264	0.264	0.000	0.000	0.000	0.000
101	A	106	TYR	0	-0.004	-0.027	10.766	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	107	GLY	0	-0.023	-0.011	12.630	0.080	0.080	0.000	0.000	0.000	0.000
103	A	108	GLU	-1	-0.942	-0.964	7.756	0.464	0.464	0.000	0.000	0.000	0.000
104	A	109	ILE	0	-0.029	-0.008	7.954	0.151	0.151	0.000	0.000	0.000	0.000
105	A	110	GLU	-1	-0.929	-0.970	9.352	2.019	2.019	0.000	0.000	0.000	0.000
106	A	111	ALA	0	0.069	0.036	4.367	0.167	0.336	-0.001	-0.018	-0.151	0.000
107	A	112	VAL	0	-0.039	-0.023	5.712	0.527	0.527	0.000	0.000	0.000	0.000
108	A	113	TYR	0	-0.047	-0.059	6.614	0.106	0.106	0.000	0.000	0.000	0.000
109	A	114	ASP	-1	-0.887	-0.932	7.565	3.517	3.517	0.000	0.000	0.000	0.000
110	A	115	ALA	0	-0.057	-0.032	4.856	0.113	0.113	0.000	0.000	0.000	0.000
111	A	116	LEU	0	-0.034	-0.038	6.886	-0.324	-0.324	0.000	0.000	0.000	0.000
112	A	117	MET	0	-0.006	0.000	10.111	-0.198	-0.198	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.971	1.001	6.088	-3.455	-3.455	0.000	0.000	0.000	0.000
114	A	119	TRP	0	-0.023	-0.014	9.113	-0.202	-0.202	0.000	0.000	0.000	0.000
115	A	120	VAL	0	0.020	-0.010	10.959	-0.179	-0.179	0.000	0.000	0.000	0.000
116	A	121	ASP	-1	-0.927	-0.945	14.502	0.738	0.738	0.000	0.000	0.000	0.000
117	A	122	ASP	-1	-0.990	-0.996	11.290	0.966	0.966	0.000	0.000	0.000	0.000
118	A	123	ASN	0	-0.168	-0.097	12.207	-0.193	-0.193	0.000	0.000	0.000	0.000
119	A	124	GLY	0	-0.029	0.001	15.982	-0.066	-0.066	0.000	0.000	0.000	0.000
120	A	125	PHE	0	-0.038	-0.020	17.412	-0.071	-0.071	0.000	0.000	0.000	0.000
121	A	126	ASP	-1	-0.833	-0.910	19.483	0.318	0.318	0.000	0.000	0.000	0.000
122	A	127	LEU	0	0.007	0.006	16.012	-0.050	-0.050	0.000	0.000	0.000	0.000
123	A	128	SER	0	0.010	-0.005	20.210	0.002	0.002	0.000	0.000	0.000	0.000
124	A	129	GLY	0	-0.002	-0.010	20.849	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	130	GLU	-1	-0.847	-0.877	21.033	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	131	ALA	0	-0.005	0.004	16.440	0.005	0.005	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.016	-0.024	17.163	-0.030	-0.030	0.000	0.000	0.000	0.000
128	A	133	GLU	-1	-0.748	-0.807	14.764	-0.260	-0.260	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.022	-0.020	16.260	0.036	0.036	0.000	0.000	0.000	0.000
130	A	135	TYR	0	-0.013	-0.036	16.475	-0.103	-0.103	0.000	0.000	0.000	0.000
131	A	136	LEU	0	-0.046	-0.029	15.211	0.040	0.040	0.000	0.000	0.000	0.000
132	A	137	ASP	-1	-0.758	-0.816	15.957	-0.908	-0.908	0.000	0.000	0.000	0.000
133	A	138	ASN	0	0.021	-0.001	18.566	0.030	0.030	0.000	0.000	0.000	0.000
134	A	139	PRO	0	0.024	0.006	17.953	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	140	ALA	0	-0.053	-0.011	19.449	0.012	0.012	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-0.948	-0.969	22.113	-0.376	-0.376	0.000	0.000	0.000	0.000
137	A	142	THR	0	-0.024	-0.029	17.385	-0.050	-0.050	0.000	0.000	0.000	0.000
138	A	143	ALA	0	0.009	0.014	16.576	0.028	0.028	0.000	0.000	0.000	0.000
139	A	144	PRO	0	0.059	0.010	13.467	-0.108	-0.108	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.916	-0.956	10.716	-1.376	-1.376	0.000	0.000	0.000	0.000
141	A	146	GLN	0	-0.090	-0.056	10.843	-0.138	-0.138	0.000	0.000	0.000	0.000
142	A	147	LEU	0	-0.042	0.009	12.926	0.068	0.068	0.000	0.000	0.000	0.000
143	A	148	ARG	1	0.827	0.864	11.774	0.792	0.792	0.000	0.000	0.000	0.000
144	A	149	THR	0	-0.027	-0.017	11.929	0.277	0.277	0.000	0.000	0.000	0.000
145	A	150	ARG	1	0.817	0.916	11.629	0.727	0.727	0.000	0.000	0.000	0.000
146	A	151	VAL	0	0.049	0.033	10.782	0.137	0.137	0.000	0.000	0.000	0.000
147	A	152	SER	0	0.002	-0.002	12.483	-0.085	-0.085	0.000	0.000	0.000	0.000
148	A	153	LEU	0	0.023	0.037	13.041	0.025	0.025	0.000	0.000	0.000	0.000
149	A	154	MET	0	-0.030	-0.013	16.140	-0.040	-0.040	0.000	0.000	0.000	0.000
150	A	155	LEU	0	-0.036	-0.011	17.000	0.056	0.056	0.000	0.000	0.000	0.000
151	A	156	HIS	0	-0.081	-0.040	21.015	-0.056	-0.056	0.000	0.000	0.000	0.000
152	A	157	GLU	-1	-0.888	-0.952	23.573	0.003	0.003	0.000	0.000	0.000	0.000
153	A	158	SER	0	-0.029	0.003	25.479	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)