FMO DATABASE

FMODB ID: 66MVZ

Calculation Name: 2A2L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A2L

Chain ID: A

ChEMBL ID:

UniProt ID: Q48422

Base Structure: X-ray

Registration Date: 2023-06-20

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	145
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1205699.019428
FMO2-HF: Nuclear repulsion	1150982.498515
FMO2-HF: Total energy	-54716.520913
FMO2-MP2: Total energy	-54872.991672

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
0.847	2.208	0.002	-0.588	-0.776	0.002

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.009

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	4	MET	0	0.010	0.010	3.724	-0.827	0.534	0.002	-0.588	-0.776	0.002
4	A	5	ASN	0	0.027	0.002	5.483	0.765	0.765	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.959	0.973	7.563	0.632	0.632	0.000	0.000	0.000	0.000
6	A	7	SER	0	-0.022	-0.015	10.771	0.088	0.088	0.000	0.000	0.000	0.000
7	A	8	GLN	0	-0.005	0.013	11.624	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.010	0.009	13.530	0.029	0.029	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.040	-0.020	16.538	0.011	0.011	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.009	0.011	19.282	0.008	0.008	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.016	-0.030	22.875	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.016	0.024	26.159	0.008	0.008	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.032	0.000	29.859	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.038	0.010	32.492	0.003	0.003	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.032	0.022	35.888	0.002	0.002	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.051	0.028	34.245	0.003	0.003	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.035	0.002	35.806	0.002	0.002	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.015	-0.009	37.373	0.001	0.001	0.000	0.000	0.000	0.000
19	A	20	GLN	0	-0.032	-0.004	39.381	0.002	0.002	0.000	0.000	0.000	0.000
20	A	21	MET	0	-0.031	-0.007	34.882	0.000	0.000	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.008	0.006	40.284	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.048	0.026	42.746	0.001	0.001	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.023	-0.011	42.695	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.011	0.002	41.929	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.838	-0.938	44.918	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.864	0.937	48.109	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.851	0.903	46.403	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.008	-0.008	48.309	0.000	0.000	0.000	0.000	0.000	0.000
29	A	30	THR	0	0.025	0.001	49.919	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.835	-0.886	51.207	0.002	0.002	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.104	-0.048	49.030	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.088	-0.041	53.256	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.025	-0.001	50.199	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.026	0.013	51.558	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.040	-0.043	46.363	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.021	-0.018	43.616	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	PHE	0	0.057	0.030	38.635	0.001	0.001	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.043	-0.025	38.719	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.005	0.007	33.870	0.002	0.002	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.038	-0.006	31.083	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.704	-0.846	28.761	-0.080	-0.080	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.933	0.965	19.098	0.094	0.094	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.061	-0.028	24.709	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.027	-0.008	26.252	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.078	-0.064	28.234	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	THR	0	0.013	-0.011	31.809	0.004	0.004	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.040	0.002	31.538	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.020	-0.014	35.548	0.002	0.002	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.013	-0.014	38.959	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.039	-0.007	41.795	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.795	0.894	45.153	0.023	0.023	0.000	0.000	0.000	0.000
52	A	53	MET	0	0.031	0.066	47.169	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.839	-0.933	50.927	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.910	-0.952	54.069	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.045	0.005	50.118	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	PHE	0	0.002	-0.007	50.926	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.068	0.021	50.017	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.006	0.007	48.780	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.023	0.011	46.182	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	61	CYS	0	-0.054	-0.023	44.672	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.856	-0.919	41.674	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.048	0.018	40.934	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.028	-0.007	40.607	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.002	0.006	36.350	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.003	-0.005	36.535	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.785	0.908	36.034	0.025	0.025	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.030	0.021	34.833	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	TRP	0	-0.045	-0.029	30.003	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	SER	0	0.013	-0.016	31.143	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.018	0.026	31.026	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	72	CYS	0	-0.074	-0.021	27.636	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.027	-0.014	26.782	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.005	-0.007	26.424	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.805	0.909	22.841	0.107	0.107	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.009	0.007	27.011	0.011	0.011	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.014	-0.012	30.246	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.069	-0.062	34.000	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	HIS	0	0.014	0.006	35.963	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.917	-0.945	32.444	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.012	0.004	32.765	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.018	-0.030	35.316	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.001	0.001	37.678	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.052	0.019	35.088	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.003	0.007	36.369	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.013	-0.004	38.723	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	PRO	0	0.021	-0.017	41.739	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.023	-0.006	42.770	0.003	0.003	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.052	0.001	38.981	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	SER	0	0.007	-0.011	34.112	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.001	0.004	31.443	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.049	-0.011	35.473	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.057	0.024	38.448	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.001	0.008	31.932	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	95	GLN	0	0.050	0.023	35.757	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.005	-0.002	38.439	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.053	-0.022	33.725	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.014	-0.027	30.929	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.012	-0.004	34.303	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	GLN	0	-0.037	-0.018	37.786	0.005	0.005	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.868	0.943	33.026	0.082	0.082	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.012	-0.002	32.257	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.017	-0.001	35.908	0.003	0.003	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.001	-0.004	37.374	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.045	0.030	39.069	0.003	0.003	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.082	0.059	39.665	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.043	0.019	39.608	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.004	0.016	36.625	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.008	-0.005	33.852	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.001	0.013	28.551	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.019	0.005	29.863	0.006	0.006	0.000	0.000	0.000	0.000
111	A	112	ILE	0	-0.033	-0.015	25.755	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.032	0.003	26.003	0.005	0.005	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.020	-0.016	22.613	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.934	-0.961	21.377	0.121	0.121	0.000	0.000	0.000	0.000
115	A	116	GLN	0	0.015	0.015	19.672	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.014	0.010	22.395	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	ILE	0	-0.039	-0.019	23.736	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.043	0.008	25.915	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.050	-0.010	28.786	0.004	0.004	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.021	0.014	31.846	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.009	-0.006	35.637	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.022	0.007	38.461	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.023	-0.025	42.202	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.007	-0.002	44.901	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.020	0.026	47.987	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.067	-0.058	49.335	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.011	0.013	43.664	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.815	-0.904	44.449	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	130	GLN	0	0.024	0.022	45.615	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.741	-0.884	43.349	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.014	-0.021	39.761	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.013	0.003	41.222	0.002	0.002	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.006	-0.006	43.041	0.002	0.002	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.023	0.009	38.389	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.051	-0.044	36.442	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	137	CYS	0	-0.004	-0.003	39.026	0.003	0.003	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.001	0.007	38.390	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.024	-0.015	33.261	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.837	-0.907	36.034	0.013	0.013	0.000	0.000	0.000	0.000
140	A	141	CYS	0	-0.067	-0.013	38.485	0.002	0.002	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.038	-0.015	29.957	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.090	-0.050	33.953	0.004	0.004	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.002	0.006	35.005	0.005	0.005	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.049	-0.009	35.415	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-1.029	-1.012	32.849	0.023	0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)