FMO DATABASE

FMODB ID: LZ5L9

Calculation Name: 4E2A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E2A

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DT67

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	170
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1807765.636606
FMO2-HF: Nuclear repulsion	1740208.15884
FMO2-HF: Total energy	-67557.477766
FMO2-MP2: Total energy	-67760.198954

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:3:GLN)

Summations of interaction energy for fragment #1(A:3: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.
-19.77	-18.655	11.709	-6.043	-6.78	0.026

Interaction energy analysis for fragmet #1(A:3: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 : 0.004

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	5	GLU	-1	-0.863	-0.925	3.795	-0.652	1.019	-0.032	-0.705	-0.934	-0.001
4	A	6	ILE	0	-0.011	-0.010	6.782	0.210	0.210	0.000	0.000	0.000	0.000
5	A	7	ARG	1	0.772	0.872	10.351	-1.127	-1.127	0.000	0.000	0.000	0.000
6	A	8	LYS	1	0.886	0.931	13.270	-0.265	-0.265	0.000	0.000	0.000	0.000
7	A	9	VAL	0	-0.034	-0.007	15.865	0.057	0.057	0.000	0.000	0.000	0.000
8	A	10	ASN	0	-0.010	-0.011	15.259	-0.119	-0.119	0.000	0.000	0.000	0.000
9	A	11	GLN	0	0.023	-0.004	18.808	0.002	0.002	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.927	-0.955	19.710	0.520	0.520	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.757	-0.847	14.687	0.924	0.924	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.015	0.023	19.377	0.020	0.020	0.000	0.000	0.000	0.000
13	A	15	SER	0	0.038	0.000	22.018	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.032	0.000	14.107	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.026	0.003	18.490	0.020	0.020	0.000	0.000	0.000	0.000
16	A	18	GLN	0	-0.009	-0.010	19.387	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.931	0.975	17.434	-0.584	-0.584	0.000	0.000	0.000	0.000
18	A	20	ILE	0	-0.040	-0.012	14.095	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.032	0.033	18.176	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.013	0.004	21.006	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.102	-0.058	17.304	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	24	THR	0	0.014	-0.019	17.492	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	25	PHE	0	0.038	0.047	20.256	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.980	0.988	23.762	-0.310	-0.310	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.837	-0.927	18.477	0.465	0.465	0.000	0.000	0.000	0.000
26	A	28	THR	0	-0.099	-0.050	22.279	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	29	PHE	0	0.031	0.008	24.236	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.014	-0.004	26.936	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	31	PHE	0	-0.067	-0.028	25.274	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.920	-0.946	30.067	0.156	0.156	0.000	0.000	0.000	0.000
31	A	33	ASN	0	-0.081	-0.037	31.260	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	34	THR	0	0.029	0.012	32.970	0.007	0.007	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.015	-0.016	32.154	0.008	0.008	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.913	-0.954	33.013	0.147	0.147	0.000	0.000	0.000	0.000
35	A	37	GLN	0	0.048	0.038	34.693	0.003	0.003	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.022	-0.004	28.317	0.007	0.007	0.000	0.000	0.000	0.000
37	A	39	GLN	0	-0.087	-0.065	30.818	0.017	0.017	0.000	0.000	0.000	0.000
38	A	40	ASN	0	-0.007	-0.016	32.403	0.000	0.000	0.000	0.000	0.000	0.000
39	A	41	PHE	0	0.050	0.042	27.188	0.003	0.003	0.000	0.000	0.000	0.000
40	A	42	PHE	0	-0.049	-0.042	26.574	0.013	0.013	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.861	-0.924	29.770	0.211	0.211	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.987	-0.978	32.611	0.170	0.170	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.021	-0.014	28.964	0.001	0.001	0.000	0.000	0.000	0.000
44	A	46	TYR	0	-0.049	-0.032	23.946	0.020	0.020	0.000	0.000	0.000	0.000
45	A	47	THR	0	0.094	0.053	27.214	0.019	0.019	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.010	-0.014	25.616	0.008	0.008	0.000	0.000	0.000	0.000
47	A	49	SER	0	0.034	0.014	28.200	0.006	0.006	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.022	0.021	29.335	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	51	LEU	0	0.022	0.008	23.762	0.006	0.006	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.786	0.869	26.141	-0.257	-0.257	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.002	-0.008	27.866	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.773	-0.851	25.850	0.287	0.287	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.053	-0.026	21.453	0.008	0.008	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.842	-0.890	25.180	0.254	0.254	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.816	-0.873	28.030	0.187	0.187	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.798	0.884	27.550	-0.201	-0.201	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.830	-0.895	28.384	0.147	0.147	0.000	0.000	0.000	0.000
58	A	60	SER	0	0.034	0.007	25.729	0.007	0.007	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.769	-0.828	20.822	0.296	0.296	0.000	0.000	0.000	0.000
60	A	62	THR	0	0.019	0.004	19.109	0.003	0.003	0.000	0.000	0.000	0.000
61	A	63	TYR	0	-0.080	-0.073	14.864	0.017	0.017	0.000	0.000	0.000	0.000
62	A	64	PHE	0	0.015	0.005	12.203	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.001	0.006	8.743	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.012	-0.003	7.498	0.047	0.047	0.000	0.000	0.000	0.000
65	A	67	MET	0	-0.041	-0.034	3.389	-1.129	-0.640	0.794	-0.357	-0.926	-0.001
66	A	68	SER	0	0.002	-0.011	1.809	-12.592	-13.897	10.903	-4.933	-4.665	0.027
67	A	69	GLY	0	0.010	0.010	3.716	-2.393	-2.133	0.044	-0.048	-0.255	0.001
68	A	70	LYS	1	0.915	0.963	6.712	-3.015	-3.015	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.022	0.009	8.176	0.027	0.027	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.004	-0.003	8.555	-0.073	-0.073	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.017	-0.014	10.600	-0.140	-0.140	0.000	0.000	0.000	0.000
72	A	74	PHE	0	-0.037	-0.009	13.564	0.062	0.062	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.012	0.009	16.045	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.832	0.933	18.364	-0.260	-0.260	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.004	-0.010	20.991	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	78	ASN	0	-0.009	-0.004	23.600	0.017	0.017	0.000	0.000	0.000	0.000
77	A	79	TRP	0	0.042	0.024	24.099	0.001	0.001	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.054	0.040	29.617	0.002	0.002	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.084	-0.065	33.163	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	82	SER	0	0.003	-0.026	30.265	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	83	GLN	0	-0.102	-0.034	30.516	0.013	0.013	0.000	0.000	0.000	0.000
82	A	84	THR	0	-0.062	-0.066	30.351	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.952	-0.974	33.004	0.130	0.130	0.000	0.000	0.000	0.000
84	A	86	GLN	0	-0.060	-0.033	34.966	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.003	-0.004	35.009	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.058	-0.029	33.353	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.924	-0.953	36.295	0.088	0.088	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.905	-0.956	33.816	0.102	0.102	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.024	-0.014	31.304	0.001	0.001	0.000	0.000	0.000	0.000
90	A	92	PHE	0	0.036	0.011	22.249	0.008	0.008	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.762	-0.840	27.545	0.202	0.202	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.030	-0.027	21.693	0.022	0.022	0.000	0.000	0.000	0.000
93	A	95	GLN	0	0.045	0.049	24.496	0.002	0.002	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.778	0.844	22.305	-0.300	-0.300	0.000	0.000	0.000	0.000
95	A	97	LEU	0	0.008	0.001	16.171	0.026	0.026	0.000	0.000	0.000	0.000
96	A	98	TYR	0	-0.010	0.016	18.049	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	99	ILE	0	-0.034	-0.020	12.366	0.063	0.063	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.023	0.015	13.124	-0.071	-0.071	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.905	0.939	14.209	-0.293	-0.293	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.037	-0.010	13.374	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	103	TYR	0	-0.011	-0.017	7.461	0.122	0.122	0.000	0.000	0.000	0.000
102	A	104	GLN	0	-0.042	-0.025	10.969	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	105	GLY	0	-0.016	-0.013	12.988	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	106	LEU	0	0.002	0.004	7.414	-0.052	-0.052	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.002	0.005	9.103	0.111	0.111	0.000	0.000	0.000	0.000
106	A	108	LEU	0	0.028	0.010	6.385	0.014	0.014	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.034	0.014	10.399	-0.035	-0.035	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.812	0.902	13.980	-0.352	-0.352	0.000	0.000	0.000	0.000
109	A	111	GLN	0	0.034	0.021	6.722	0.087	0.087	0.000	0.000	0.000	0.000
110	A	112	LEU	0	0.025	0.007	12.426	-0.041	-0.041	0.000	0.000	0.000	0.000
111	A	113	PHE	0	0.015	0.005	13.990	-0.051	-0.051	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.753	-0.858	14.825	0.293	0.293	0.000	0.000	0.000	0.000
113	A	115	PHE	0	0.004	0.006	12.907	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.009	-0.003	15.263	-0.036	-0.036	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.045	-0.022	18.627	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.873	-0.932	16.922	0.140	0.140	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.810	0.891	17.357	-0.281	-0.281	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.026	0.021	20.148	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	121	GLN	0	-0.021	0.000	22.208	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	122	ILE	0	-0.061	-0.037	19.039	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.084	-0.052	23.354	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	124	GLY	0	-0.028	-0.008	25.821	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.046	-0.006	28.070	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	126	SER	0	0.021	0.005	29.905	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	127	TRP	0	-0.021	-0.011	30.430	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.013	0.016	24.361	0.009	0.009	0.000	0.000	0.000	0.000
127	A	129	TRP	0	-0.049	-0.044	27.781	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	130	LEU	0	0.007	0.006	24.960	0.017	0.017	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.056	0.031	28.620	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.066	-0.036	28.522	0.014	0.014	0.000	0.000	0.000	0.000
131	A	133	TRP	0	0.047	0.019	30.384	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.824	-0.907	32.627	0.098	0.098	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.865	0.928	34.594	-0.111	-0.111	0.000	0.000	0.000	0.000
134	A	136	ASN	0	-0.031	-0.007	26.658	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	137	VAL	0	0.087	0.029	29.945	0.006	0.006	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.947	0.980	22.490	-0.186	-0.186	0.000	0.000	0.000	0.000
137	A	139	ALA	0	0.008	-0.002	25.412	0.003	0.003	0.000	0.000	0.000	0.000
138	A	140	GLN	0	-0.015	-0.011	26.445	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.005	-0.001	28.258	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.063	-0.022	21.016	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	143	TYR	0	0.078	0.019	23.096	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.044	0.032	26.146	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.879	0.943	23.398	-0.130	-0.130	0.000	0.000	0.000	0.000
144	A	146	TYR	0	-0.113	-0.081	18.386	0.000	0.000	0.000	0.000	0.000	0.000
145	A	147	GLY	0	-0.001	0.002	24.783	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	148	PHE	0	-0.042	-0.017	24.277	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.860	-0.935	29.391	0.084	0.084	0.000	0.000	0.000	0.000
148	A	150	GLN	0	-0.064	-0.026	33.159	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	PHE	0	-0.031	-0.019	33.305	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	152	SER	0	0.016	0.007	37.381	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.945	0.966	37.600	-0.083	-0.083	0.000	0.000	0.000	0.000
152	A	154	HIS	0	0.052	0.046	38.069	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	155	SER	0	-0.003	-0.003	39.159	0.003	0.003	0.000	0.000	0.000	0.000
154	A	156	PHE	0	-0.016	0.008	36.497	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	157	PHE	0	-0.021	-0.025	42.395	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	VAL	0	0.047	0.027	39.202	0.002	0.002	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.004	0.000	42.659	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	160	ASN	0	-0.023	-0.021	45.607	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.859	0.936	38.972	-0.114	-0.114	0.000	0.000	0.000	0.000
160	A	162	VAL	0	0.039	0.019	43.119	0.003	0.003	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.836	-0.912	38.142	0.115	0.115	0.000	0.000	0.000	0.000
162	A	164	THR	0	-0.011	0.000	38.554	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	165	ASP	-1	-0.847	-0.920	33.296	0.156	0.156	0.000	0.000	0.000	0.000
164	A	166	TRP	0	-0.095	-0.074	33.940	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.034	0.030	33.010	0.011	0.011	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.028	-0.029	29.223	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	169	LYS	1	0.879	0.945	30.499	-0.086	-0.086	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.937	0.972	24.581	-0.142	-0.142	0.000	0.000	0.000	0.000
169	A	171	SER	0	0.030	0.010	29.350	0.002	0.002	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.039	0.001	25.634	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)