FMO DATABASE

FMODB ID: 7G9VK

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	OptH
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	-1204240.974834
FMO2-HF: Nuclear repulsion	1149525.584414
FMO2-HF: Total energy	-54715.39042
FMO2-MP2: Total energy	-54871.915574

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.
0.754	3.537	0.126	-1.416	-1.493	0

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 : 0.029 / q_NPA : 0.011

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].
3	A	4	MET	0	-0.025	-0.006	3.109	-1.029	1.754	0.126	-1.416	-1.493
4	A	5	ASN	0	0.044	0.014	5.560	0.303	0.303	0.000	0.000	0.000
5	A	6	LYS	1	0.963	0.981	7.786	0.911	0.911	0.000	0.000	0.000
6	A	7	SER	0	-0.060	-0.034	10.991	0.108	0.108	0.000	0.000	0.000
7	A	8	GLN	0	0.056	0.029	11.651	-0.057	-0.057	0.000	0.000	0.000
8	A	9	GLN	0	-0.018	-0.001	13.752	0.020	0.020	0.000	0.000	0.000
9	A	10	VAL	0	-0.042	-0.017	16.558	0.048	0.048	0.000	0.000	0.000
10	A	11	GLN	0	0.000	-0.002	19.487	-0.013	-0.013	0.000	0.000	0.000
11	A	12	THR	0	0.002	-0.004	23.029	0.004	0.004	0.000	0.000	0.000
12	A	13	ILE	0	0.007	0.018	26.101	0.001	0.001	0.000	0.000	0.000
13	A	14	THR	0	0.036	0.007	29.677	-0.011	-0.011	0.000	0.000	0.000
14	A	15	LEU	0	0.058	0.018	32.284	0.004	0.004	0.000	0.000	0.000
15	A	16	ALA	0	0.013	0.014	35.325	0.003	0.003	0.000	0.000	0.000
16	A	17	ALA	0	0.048	0.017	33.902	0.002	0.002	0.000	0.000	0.000
17	A	18	ALA	0	0.029	0.008	35.651	0.003	0.003	0.000	0.000	0.000
18	A	19	GLN	0	-0.015	-0.032	37.095	0.002	0.002	0.000	0.000	0.000
19	A	20	GLN	0	-0.042	-0.002	39.137	0.002	0.002	0.000	0.000	0.000
20	A	21	MET	0	-0.011	-0.017	34.948	0.000	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.011	0.002	40.233	0.001	0.001	0.000	0.000	0.000
22	A	23	ALA	0	0.051	0.036	42.706	0.000	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.032	-0.013	42.571	0.001	0.001	0.000	0.000	0.000
24	A	25	VAL	0	0.025	0.007	41.961	0.000	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.926	-0.969	44.918	0.016	0.016	0.000	0.000	0.000
26	A	27	LYS	1	0.930	0.971	47.735	-0.037	-0.037	0.000	0.000	0.000
27	A	28	LYS	1	0.850	0.913	46.674	-0.046	-0.046	0.000	0.000	0.000
28	A	29	ALA	0	0.004	-0.011	48.252	0.000	0.000	0.000	0.000	0.000
29	A	30	THR	0	0.055	0.022	49.877	-0.001	-0.001	0.000	0.000	0.000
30	A	31	GLU	-1	-0.924	-0.942	51.726	0.039	0.039	0.000	0.000	0.000
31	A	32	ILE	0	-0.122	-0.049	49.318	0.001	0.001	0.000	0.000	0.000
32	A	33	ASN	0	-0.064	-0.023	53.516	-0.002	-0.002	0.000	0.000	0.000
33	A	34	VAL	0	-0.022	-0.008	50.374	-0.001	-0.001	0.000	0.000	0.000
34	A	35	ALA	0	0.037	0.021	51.744	0.000	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.032	-0.044	46.303	0.000	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.037	-0.033	43.864	-0.003	-0.003	0.000	0.000	0.000
37	A	38	PHE	0	0.025	0.008	38.383	0.004	0.004	0.000	0.000	0.000
38	A	39	SER	0	-0.016	-0.050	38.641	-0.007	-0.007	0.000	0.000	0.000
39	A	40	VAL	0	-0.009	0.000	33.771	0.006	0.006	0.000	0.000	0.000
40	A	41	VAL	0	-0.048	-0.014	31.186	-0.008	-0.008	0.000	0.000	0.000
41	A	42	ASP	-1	-0.778	-0.920	29.019	-0.016	-0.016	0.000	0.000	0.000
42	A	43	ARG	1	0.985	0.985	20.344	-0.038	-0.038	0.000	0.000	0.000
43	A	44	GLY	0	-0.096	-0.046	25.256	0.004	0.004	0.000	0.000	0.000
44	A	45	GLY	0	-0.022	-0.007	26.316	-0.004	-0.004	0.000	0.000	0.000
45	A	46	ASN	0	-0.047	-0.028	28.501	-0.002	-0.002	0.000	0.000	0.000
46	A	47	THR	0	0.024	0.010	31.645	0.007	0.007	0.000	0.000	0.000
47	A	48	LEU	0	-0.059	0.002	31.928	-0.005	-0.005	0.000	0.000	0.000
48	A	49	LEU	0	-0.018	-0.019	35.607	-0.003	-0.003	0.000	0.000	0.000
49	A	50	ILE	0	0.005	-0.005	38.975	0.003	0.003	0.000	0.000	0.000
50	A	51	GLN	0	-0.007	-0.007	41.752	0.000	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.905	0.954	44.939	0.000	0.000	0.000	0.000	0.000
52	A	53	MET	0	0.064	0.085	47.805	-0.001	-0.001	0.000	0.000	0.000
53	A	54	ASP	-1	-0.912	-0.959	50.942	0.005	0.005	0.000	0.000	0.000
54	A	55	GLU	-1	-0.929	-0.964	54.212	0.009	0.009	0.000	0.000	0.000
55	A	56	ALA	0	-0.043	-0.006	50.206	0.001	0.001	0.000	0.000	0.000
56	A	57	PHE	0	-0.031	-0.014	50.746	-0.003	-0.003	0.000	0.000	0.000
57	A	58	VAL	0	0.073	0.021	50.080	0.000	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.017	-0.007	49.044	-0.002	-0.002	0.000	0.000	0.000
59	A	60	SER	0	-0.024	-0.020	46.601	0.002	0.002	0.000	0.000	0.000
60	A	61	CYS	0	-0.003	0.000	44.717	0.002	0.002	0.000	0.000	0.000
61	A	62	ASP	-1	-0.872	-0.924	42.355	-0.006	-0.006	0.000	0.000	0.000
62	A	63	ILE	0	-0.011	-0.005	41.145	0.002	0.002	0.000	0.000	0.000
63	A	64	SER	0	-0.021	0.031	40.728	0.002	0.002	0.000	0.000	0.000
64	A	65	LEU	0	0.056	0.020	36.850	0.004	0.004	0.000	0.000	0.000
65	A	66	ASN	0	0.020	0.004	36.757	-0.001	-0.001	0.000	0.000	0.000
66	A	67	LYS	1	0.893	0.971	36.095	-0.031	-0.031	0.000	0.000	0.000
67	A	68	ALA	0	0.027	0.033	34.769	0.006	0.006	0.000	0.000	0.000
68	A	69	TRP	0	-0.032	-0.028	30.389	0.008	0.008	0.000	0.000	0.000
69	A	70	SER	0	0.014	0.002	31.354	0.002	0.002	0.000	0.000	0.000
70	A	71	ALA	0	0.021	0.017	31.347	0.007	0.007	0.000	0.000	0.000
71	A	72	CYS	0	-0.099	-0.034	27.791	0.013	0.013	0.000	0.000	0.000
72	A	73	SER	0	-0.045	-0.014	27.062	0.010	0.010	0.000	0.000	0.000
73	A	74	LEU	0	-0.041	-0.043	26.419	0.007	0.007	0.000	0.000	0.000
74	A	75	LYS	1	0.888	0.954	21.024	-0.109	-0.109	0.000	0.000	0.000
75	A	76	GLN	0	0.048	0.028	27.327	0.012	0.012	0.000	0.000	0.000
76	A	77	GLY	0	0.023	0.010	30.510	-0.012	-0.012	0.000	0.000	0.000
77	A	78	THR	0	-0.040	-0.048	34.263	0.002	0.002	0.000	0.000	0.000
78	A	79	HIS	0	-0.002	-0.009	36.022	-0.008	-0.008	0.000	0.000	0.000
79	A	80	GLU	-1	-0.927	-0.956	32.559	0.122	0.122	0.000	0.000	0.000
80	A	81	ILE	0	-0.006	0.010	33.047	0.003	0.003	0.000	0.000	0.000
81	A	82	THR	0	-0.002	-0.005	35.761	-0.002	-0.002	0.000	0.000	0.000
82	A	83	SER	0	0.000	0.005	38.254	-0.005	-0.005	0.000	0.000	0.000
83	A	84	ALA	0	0.023	0.018	35.042	-0.001	-0.001	0.000	0.000	0.000
84	A	85	VAL	0	0.003	-0.003	36.572	-0.003	-0.003	0.000	0.000	0.000
85	A	86	GLN	0	-0.030	-0.029	38.911	-0.009	-0.009	0.000	0.000	0.000
86	A	87	PRO	0	0.051	0.000	41.679	0.001	0.001	0.000	0.000	0.000
87	A	88	GLY	0	-0.032	-0.009	43.075	0.002	0.002	0.000	0.000	0.000
88	A	89	GLN	0	-0.054	-0.006	38.666	0.009	0.009	0.000	0.000	0.000
89	A	90	SER	0	0.023	0.002	34.159	-0.003	-0.003	0.000	0.000	0.000
90	A	91	LEU	0	-0.039	-0.013	31.172	-0.004	-0.004	0.000	0.000	0.000
91	A	92	TYR	0	-0.027	0.004	35.411	-0.007	-0.007	0.000	0.000	0.000
92	A	93	GLY	0	0.034	0.008	38.293	-0.003	-0.003	0.000	0.000	0.000
93	A	94	LEU	0	0.016	0.007	32.098	-0.006	-0.006	0.000	0.000	0.000
94	A	95	GLN	0	0.038	0.010	35.833	-0.003	-0.003	0.000	0.000	0.000
95	A	96	LEU	0	-0.018	-0.010	38.327	-0.004	-0.004	0.000	0.000	0.000
96	A	97	THR	0	-0.027	0.003	33.785	-0.007	-0.007	0.000	0.000	0.000
97	A	98	ASN	0	-0.013	-0.023	30.926	-0.004	-0.004	0.000	0.000	0.000
98	A	99	GLN	0	0.006	-0.006	34.422	0.000	0.000	0.000	0.000	0.000
99	A	100	GLN	0	-0.030	-0.007	37.766	-0.002	-0.002	0.000	0.000	0.000
100	A	101	ARG	1	0.902	0.958	33.648	0.014	0.014	0.000	0.000	0.000
101	A	102	ILE	0	0.004	-0.007	32.123	0.003	0.003	0.000	0.000	0.000
102	A	103	ILE	0	-0.053	-0.011	35.974	0.000	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.022	0.004	37.192	0.005	0.005	0.000	0.000	0.000
104	A	105	PHE	0	0.038	0.014	39.263	0.003	0.003	0.000	0.000	0.000
105	A	106	GLY	0	0.072	0.042	39.811	-0.001	-0.001	0.000	0.000	0.000
106	A	107	GLY	0	0.024	0.001	39.702	-0.005	-0.005	0.000	0.000	0.000
107	A	108	GLY	0	-0.002	0.022	36.776	-0.005	-0.005	0.000	0.000	0.000
108	A	109	LEU	0	-0.014	-0.007	34.268	0.006	0.006	0.000	0.000	0.000
109	A	110	PRO	0	0.010	0.021	28.928	-0.008	-0.008	0.000	0.000	0.000
110	A	111	VAL	0	0.014	0.015	29.930	0.005	0.005	0.000	0.000	0.000
111	A	112	ILE	0	-0.021	-0.018	25.838	0.001	0.001	0.000	0.000	0.000
112	A	113	PHE	0	0.018	0.004	26.065	0.001	0.001	0.000	0.000	0.000
113	A	114	ASN	0	-0.030	-0.020	22.487	0.006	0.006	0.000	0.000	0.000
114	A	115	GLU	-1	-0.924	-0.961	21.481	0.344	0.344	0.000	0.000	0.000
115	A	116	GLN	0	0.036	0.018	20.029	-0.008	-0.008	0.000	0.000	0.000
116	A	117	VAL	0	-0.004	0.011	22.541	-0.012	-0.012	0.000	0.000	0.000
117	A	118	ILE	0	-0.017	-0.007	24.297	-0.013	-0.013	0.000	0.000	0.000
118	A	119	GLY	0	0.042	0.007	26.063	-0.019	-0.019	0.000	0.000	0.000
119	A	120	ALA	0	-0.048	-0.013	28.940	0.014	0.014	0.000	0.000	0.000
120	A	121	VAL	0	0.009	0.011	31.969	-0.010	-0.010	0.000	0.000	0.000
121	A	122	GLY	0	0.044	0.008	35.750	0.004	0.004	0.000	0.000	0.000
122	A	123	VAL	0	-0.048	0.001	38.601	-0.005	-0.005	0.000	0.000	0.000
123	A	124	SER	0	-0.029	-0.042	42.313	0.002	0.002	0.000	0.000	0.000
124	A	125	GLY	0	0.018	0.011	45.106	-0.002	-0.002	0.000	0.000	0.000
125	A	126	GLY	0	0.029	0.041	48.050	-0.001	-0.001	0.000	0.000	0.000
126	A	127	THR	0	-0.038	-0.015	49.356	-0.001	-0.001	0.000	0.000	0.000
127	A	128	VAL	0	0.035	0.019	43.879	0.001	0.001	0.000	0.000	0.000
128	A	129	GLU	-1	-0.901	-0.972	44.766	0.047	0.047	0.000	0.000	0.000
129	A	130	GLN	0	0.027	0.011	45.701	0.001	0.001	0.000	0.000	0.000
130	A	131	ASP	-1	-0.799	-0.919	43.428	0.036	0.036	0.000	0.000	0.000
131	A	132	GLN	0	-0.027	-0.025	39.466	-0.002	-0.002	0.000	0.000	0.000
132	A	133	LEU	0	0.001	0.013	41.220	0.004	0.004	0.000	0.000	0.000
133	A	134	LEU	0	0.000	-0.019	43.399	0.002	0.002	0.000	0.000	0.000
134	A	135	ALA	0	0.011	0.015	38.509	-0.001	-0.001	0.000	0.000	0.000
135	A	136	GLN	0	0.015	-0.006	35.836	0.002	0.002	0.000	0.000	0.000
136	A	137	CYS	0	-0.029	0.009	39.071	0.001	0.001	0.000	0.000	0.000
137	A	138	ALA	0	0.033	0.019	38.533	-0.001	-0.001	0.000	0.000	0.000
138	A	139	LEU	0	-0.042	-0.029	33.609	0.000	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.877	-0.947	36.079	0.087	0.087	0.000	0.000	0.000
140	A	141	CYS	0	-0.093	-0.024	38.481	-0.002	-0.002	0.000	0.000	0.000
141	A	142	PHE	0	-0.003	-0.026	29.896	-0.001	-0.001	0.000	0.000	0.000
142	A	143	SER	0	-0.046	-0.029	33.616	0.000	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.019	0.002	34.607	0.004	0.004	0.000	0.000	0.000
144	A	145	LEU	0	-0.072	-0.035	35.751	-0.004	-0.004	0.000	0.000	0.000
145	A	146	GLU	-1	-0.988	-0.975	32.609	0.057	0.057	0.000	0.000	0.000

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