FMO DATABASE

FMODB ID: 2N3NR

Calculation Name: 2A13-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A13

Chain ID: A

ChEMBL ID:

UniProt ID: O64527

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1450336.274416
FMO2-HF: Nuclear repulsion	1391575.596075
FMO2-HF: Total energy	-58760.678341
FMO2-MP2: Total energy	-58935.457139

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:14:PRO)

Summations of interaction energy for fragment #1(A:14:PRO)

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.
-0.388	3.484	1.875	-1.375	-4.371	-0.007

Interaction energy analysis for fragmet #1(A:14:PRO)

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 : -0.006

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	16	VAL	0	0.002	-0.009	3.883	-0.808	0.399	0.001	-0.541	-0.667	0.002
4	A	17	HIS	0	0.061	0.042	5.930	0.448	0.448	0.000	0.000	0.000	0.000
5	A	18	PRO	0	0.043	-0.001	7.360	0.009	0.009	0.000	0.000	0.000	0.000
6	A	19	PHE	0	0.000	-0.010	10.934	0.048	0.048	0.000	0.000	0.000	0.000
7	A	20	VAL	0	-0.007	0.004	8.300	0.030	0.030	0.000	0.000	0.000	0.000
8	A	21	ALA	0	-0.002	0.000	10.699	0.010	0.010	0.000	0.000	0.000	0.000
9	A	22	PRO	0	0.022	0.024	11.717	0.017	0.017	0.000	0.000	0.000	0.000
10	A	23	LEU	0	0.030	0.018	13.721	0.039	0.039	0.000	0.000	0.000	0.000
11	A	24	SER	0	-0.061	-0.041	11.155	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	25	TYR	0	0.013	-0.001	12.221	-0.066	-0.066	0.000	0.000	0.000	0.000
13	A	26	LEU	0	0.044	0.027	13.870	0.030	0.030	0.000	0.000	0.000	0.000
14	A	27	LEU	0	-0.070	-0.016	8.011	-0.034	-0.034	0.000	0.000	0.000	0.000
15	A	28	GLY	0	0.021	0.014	11.529	0.066	0.066	0.000	0.000	0.000	0.000
16	A	29	THR	0	-0.031	-0.026	12.650	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	30	TRP	0	-0.005	0.005	15.768	0.035	0.035	0.000	0.000	0.000	0.000
18	A	31	ARG	1	0.856	0.896	19.437	0.158	0.158	0.000	0.000	0.000	0.000
19	A	32	GLY	0	0.015	0.010	22.861	0.003	0.003	0.000	0.000	0.000	0.000
20	A	33	GLN	0	-0.022	-0.005	26.411	0.010	0.010	0.000	0.000	0.000	0.000
21	A	34	GLY	0	0.065	0.030	29.171	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	35	GLU	-1	-0.873	-0.922	30.726	-0.081	-0.081	0.000	0.000	0.000	0.000
23	A	36	GLY	0	0.034	0.011	33.155	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	37	GLU	-1	-0.870	-0.919	35.086	-0.079	-0.079	0.000	0.000	0.000	0.000
25	A	38	TYR	0	0.003	-0.019	37.603	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	39	PRO	0	-0.003	0.006	40.248	0.003	0.003	0.000	0.000	0.000	0.000
27	A	40	THR	0	-0.028	-0.007	41.828	0.002	0.002	0.000	0.000	0.000	0.000
28	A	41	ILE	0	-0.039	-0.012	38.039	0.001	0.001	0.000	0.000	0.000	0.000
29	A	42	PRO	0	0.008	0.015	41.893	0.000	0.000	0.000	0.000	0.000	0.000
30	A	43	SER	0	0.019	0.005	39.611	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	44	PHE	0	-0.059	-0.022	33.081	0.003	0.003	0.000	0.000	0.000	0.000
32	A	45	ARG	1	0.863	0.911	34.570	0.082	0.082	0.000	0.000	0.000	0.000
33	A	46	TYR	0	-0.056	-0.028	27.798	0.008	0.008	0.000	0.000	0.000	0.000
34	A	47	GLY	0	0.044	0.018	29.070	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	48	GLU	-1	-0.777	-0.875	23.667	-0.180	-0.180	0.000	0.000	0.000	0.000
36	A	49	GLU	-1	-0.799	-0.887	19.470	-0.184	-0.184	0.000	0.000	0.000	0.000
37	A	50	ILE	0	0.023	0.023	17.500	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	51	ARG	1	0.909	0.952	8.822	0.606	0.606	0.000	0.000	0.000	0.000
39	A	52	PHE	0	0.059	0.036	12.551	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	53	SER	0	-0.061	-0.030	7.429	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	54	HIS	0	0.074	0.030	2.716	0.356	1.405	0.222	-0.348	-0.922	-0.002
42	A	55	SER	0	0.019	0.007	3.013	-1.079	-0.430	0.104	-0.176	-0.577	0.000
43	A	56	GLY	0	0.031	0.015	2.633	-0.885	0.563	1.440	-0.986	-1.902	-0.007
44	A	57	LYS	1	0.879	0.939	3.242	1.055	0.574	0.108	0.676	-0.303	0.000
45	A	58	PRO	0	0.002	0.015	6.965	-0.165	-0.165	0.000	0.000	0.000	0.000
46	A	59	VAL	0	-0.016	-0.027	8.910	0.100	0.100	0.000	0.000	0.000	0.000
47	A	60	ILE	0	-0.017	0.000	8.583	-0.221	-0.221	0.000	0.000	0.000	0.000
48	A	61	ALA	0	-0.023	-0.001	9.922	0.135	0.135	0.000	0.000	0.000	0.000
49	A	62	TYR	0	-0.038	-0.052	11.760	-0.069	-0.069	0.000	0.000	0.000	0.000
50	A	63	THR	0	-0.043	-0.026	14.750	0.041	0.041	0.000	0.000	0.000	0.000
51	A	64	GLN	0	0.012	-0.009	17.031	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	65	LYS	1	0.864	0.931	20.330	0.178	0.178	0.000	0.000	0.000	0.000
53	A	66	THR	0	0.055	0.016	23.220	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	67	TRP	0	-0.046	-0.014	24.178	0.001	0.001	0.000	0.000	0.000	0.000
55	A	68	LYS	1	0.997	0.994	29.671	0.065	0.065	0.000	0.000	0.000	0.000
56	A	69	LEU	0	-0.020	-0.009	31.349	0.001	0.001	0.000	0.000	0.000	0.000
57	A	70	GLU	-1	-0.843	-0.893	33.558	-0.068	-0.068	0.000	0.000	0.000	0.000
58	A	71	SER	0	-0.044	-0.053	34.793	0.003	0.003	0.000	0.000	0.000	0.000
59	A	72	GLY	0	-0.017	0.002	30.621	0.002	0.002	0.000	0.000	0.000	0.000
60	A	73	ALA	0	-0.016	-0.007	30.084	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	74	PRO	0	0.014	-0.008	27.841	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	75	MET	0	-0.084	-0.022	28.961	0.008	0.008	0.000	0.000	0.000	0.000
63	A	76	HIS	0	0.005	0.006	27.798	0.000	0.000	0.000	0.000	0.000	0.000
64	A	77	ALA	0	0.026	0.013	22.466	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	78	GLU	-1	-0.728	-0.775	21.522	-0.193	-0.193	0.000	0.000	0.000	0.000
66	A	79	SER	0	-0.021	-0.013	17.070	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	80	GLY	0	0.050	0.021	16.729	0.034	0.034	0.000	0.000	0.000	0.000
68	A	81	TYR	0	-0.049	-0.018	11.797	-0.072	-0.072	0.000	0.000	0.000	0.000
69	A	82	PHE	0	0.042	0.028	14.216	0.042	0.042	0.000	0.000	0.000	0.000
70	A	83	ARG	1	0.822	0.881	13.343	0.202	0.202	0.000	0.000	0.000	0.000
71	A	84	PRO	0	0.057	0.035	13.076	0.046	0.046	0.000	0.000	0.000	0.000
72	A	85	ARG	1	0.861	0.915	15.051	0.184	0.184	0.000	0.000	0.000	0.000
73	A	86	PRO	0	0.014	0.014	16.052	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	87	ASP	-1	-0.791	-0.853	18.122	-0.185	-0.185	0.000	0.000	0.000	0.000
75	A	88	GLY	0	0.058	0.040	20.248	0.016	0.016	0.000	0.000	0.000	0.000
76	A	89	SER	0	-0.063	-0.056	21.492	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	90	ILE	0	-0.015	-0.023	17.013	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	91	GLU	-1	-0.831	-0.882	18.737	-0.191	-0.191	0.000	0.000	0.000	0.000
79	A	92	VAL	0	-0.012	-0.013	17.967	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	93	VAL	0	-0.028	0.002	17.962	0.030	0.030	0.000	0.000	0.000	0.000
81	A	94	ILE	0	0.001	-0.004	19.009	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	95	ALA	0	0.012	0.008	21.420	0.022	0.022	0.000	0.000	0.000	0.000
83	A	96	GLN	0	0.001	-0.021	22.595	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	97	SER	0	-0.028	-0.034	25.323	0.013	0.013	0.000	0.000	0.000	0.000
85	A	98	THR	0	-0.008	-0.005	26.856	0.007	0.007	0.000	0.000	0.000	0.000
86	A	99	GLY	0	0.013	0.018	28.618	0.008	0.008	0.000	0.000	0.000	0.000
87	A	100	LEU	0	-0.019	0.009	28.947	0.005	0.005	0.000	0.000	0.000	0.000
88	A	101	VAL	0	-0.008	-0.007	24.906	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	102	GLU	-1	-0.783	-0.877	24.670	-0.157	-0.157	0.000	0.000	0.000	0.000
90	A	103	VAL	0	-0.022	-0.004	23.174	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	104	GLN	0	-0.014	-0.036	22.893	0.012	0.012	0.000	0.000	0.000	0.000
92	A	105	LYS	1	0.849	0.908	22.595	0.138	0.138	0.000	0.000	0.000	0.000
93	A	106	GLY	0	0.006	0.005	23.586	0.014	0.014	0.000	0.000	0.000	0.000
94	A	107	THR	0	-0.013	-0.006	22.946	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	108	TYR	0	-0.058	-0.043	17.830	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	109	ASN	0	-0.015	-0.020	22.055	0.002	0.002	0.000	0.000	0.000	0.000
97	A	110	VAL	0	0.003	-0.009	19.315	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	111	ASP	-1	-0.907	-0.948	21.718	-0.167	-0.167	0.000	0.000	0.000	0.000
99	A	112	GLU	-1	-0.870	-0.896	25.127	-0.150	-0.150	0.000	0.000	0.000	0.000
100	A	113	GLN	0	-0.018	-0.005	20.470	0.009	0.009	0.000	0.000	0.000	0.000
101	A	114	SER	0	-0.027	-0.019	22.313	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	115	ILE	0	-0.008	-0.024	18.169	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	116	LYS	1	0.844	0.925	22.568	0.167	0.167	0.000	0.000	0.000	0.000
104	A	117	LEU	0	-0.038	-0.005	21.341	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	118	LYS	1	0.972	0.963	25.808	0.135	0.135	0.000	0.000	0.000	0.000
106	A	119	SER	0	0.006	0.007	27.200	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	120	ASP	-1	-0.861	-0.914	26.822	-0.132	-0.132	0.000	0.000	0.000	0.000
108	A	121	LEU	0	-0.043	-0.028	27.874	0.010	0.010	0.000	0.000	0.000	0.000
109	A	122	VAL	0	0.022	0.013	28.182	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	123	GLY	0	-0.013	-0.010	29.436	0.008	0.008	0.000	0.000	0.000	0.000
111	A	124	ASN	0	-0.051	-0.053	30.623	0.001	0.001	0.000	0.000	0.000	0.000
112	A	125	ALA	0	0.032	0.035	32.863	0.002	0.002	0.000	0.000	0.000	0.000
113	A	126	SER	0	0.008	0.000	34.616	0.003	0.003	0.000	0.000	0.000	0.000
114	A	127	LYS	1	0.915	0.942	37.734	0.066	0.066	0.000	0.000	0.000	0.000
115	A	128	VAL	0	0.033	0.019	33.282	0.002	0.002	0.000	0.000	0.000	0.000
116	A	129	LYS	1	0.800	0.903	36.117	0.086	0.086	0.000	0.000	0.000	0.000
117	A	130	GLU	-1	-0.816	-0.873	32.869	-0.090	-0.090	0.000	0.000	0.000	0.000
118	A	131	ILE	0	0.025	0.007	28.614	0.003	0.003	0.000	0.000	0.000	0.000
119	A	132	SER	0	-0.044	-0.010	29.011	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	133	ARG	1	0.760	0.838	23.712	0.197	0.197	0.000	0.000	0.000	0.000
121	A	134	GLU	-1	-0.787	-0.869	25.793	-0.146	-0.146	0.000	0.000	0.000	0.000
122	A	135	PHE	0	-0.002	-0.018	22.061	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	136	GLU	-1	-0.839	-0.923	24.031	-0.161	-0.161	0.000	0.000	0.000	0.000
124	A	137	LEU	0	-0.054	-0.002	20.233	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	138	VAL	0	0.019	0.007	23.756	0.013	0.013	0.000	0.000	0.000	0.000
126	A	139	ASP	-1	-0.896	-0.956	26.489	-0.125	-0.125	0.000	0.000	0.000	0.000
127	A	140	GLY	0	-0.013	-0.001	22.524	0.001	0.001	0.000	0.000	0.000	0.000
128	A	141	LYS	1	0.827	0.901	21.770	0.116	0.116	0.000	0.000	0.000	0.000
129	A	142	LEU	0	-0.012	0.007	19.458	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	143	SER	0	-0.043	-0.021	22.816	0.018	0.018	0.000	0.000	0.000	0.000
131	A	144	TYR	0	-0.018	-0.048	24.264	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	145	VAL	0	0.007	0.002	26.623	0.014	0.014	0.000	0.000	0.000	0.000
133	A	146	VAL	0	-0.012	-0.001	27.371	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	147	ARG	1	0.812	0.889	30.009	0.131	0.131	0.000	0.000	0.000	0.000
135	A	148	MET	0	0.021	0.011	32.147	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	149	SER	0	0.016	0.002	34.590	0.004	0.004	0.000	0.000	0.000	0.000
137	A	150	THR	0	0.026	-0.002	37.190	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	151	THR	0	-0.008	-0.016	39.915	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	152	THR	0	-0.016	-0.006	42.864	0.003	0.003	0.000	0.000	0.000	0.000
140	A	153	ASN	0	-0.037	0.003	41.256	0.003	0.003	0.000	0.000	0.000	0.000
141	A	154	PRO	0	0.083	0.033	40.545	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	155	LEU	0	-0.011	0.009	33.389	0.000	0.000	0.000	0.000	0.000	0.000
143	A	156	GLN	0	-0.024	-0.012	37.287	0.003	0.003	0.000	0.000	0.000	0.000
144	A	157	PRO	0	0.008	-0.015	35.060	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	158	HIS	0	-0.045	-0.031	32.903	0.003	0.003	0.000	0.000	0.000	0.000
146	A	159	LEU	0	0.029	0.012	29.321	0.003	0.003	0.000	0.000	0.000	0.000
147	A	160	LYS	1	0.822	0.912	30.545	0.089	0.089	0.000	0.000	0.000	0.000
148	A	161	ALA	0	0.018	0.017	27.092	0.007	0.007	0.000	0.000	0.000	0.000
149	A	162	ILE	0	0.022	0.003	26.847	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	163	LEU	0	-0.064	-0.028	21.888	0.006	0.006	0.000	0.000	0.000	0.000
151	A	164	ASP	-1	-0.771	-0.862	23.371	-0.157	-0.157	0.000	0.000	0.000	0.000
152	A	165	LYS	1	0.821	0.904	13.713	0.459	0.459	0.000	0.000	0.000	0.000
153	A	166	LEU	0	-0.053	-0.028	17.004	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:PRO)