FMO DATABASE

FMODB ID: MN1NZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1445211.616336
FMO2-HF: Nuclear repulsion	1386451.626452
FMO2-HF: Total energy	-58759.989883
FMO2-MP2: Total energy	-58934.706843

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.
-1.679	2.622	1.833	-1.948	-4.183	-0.003

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 : 0.039 / q_NPA : 0.002

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	0.010	-0.003	3.337	-1.954	0.127	0.034	-1.081	-1.033	0.001
4	A	17	HIS	0	0.037	0.039	5.774	0.478	0.478	0.000	0.000	0.000	0.000
5	A	18	PRO	0	0.063	0.005	7.260	0.009	0.009	0.000	0.000	0.000	0.000
6	A	19	PHE	0	-0.024	-0.029	10.806	0.066	0.066	0.000	0.000	0.000	0.000
7	A	20	VAL	0	-0.007	0.004	8.549	0.048	0.048	0.000	0.000	0.000	0.000
8	A	21	ALA	0	0.003	0.002	10.670	0.007	0.007	0.000	0.000	0.000	0.000
9	A	22	PRO	0	0.020	0.017	11.685	0.016	0.016	0.000	0.000	0.000	0.000
10	A	23	LEU	0	0.014	0.010	13.765	0.050	0.050	0.000	0.000	0.000	0.000
11	A	24	SER	0	-0.039	-0.020	11.602	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	25	TYR	0	0.044	0.019	12.751	-0.054	-0.054	0.000	0.000	0.000	0.000
13	A	26	LEU	0	0.027	0.011	14.146	0.038	0.038	0.000	0.000	0.000	0.000
14	A	27	LEU	0	-0.074	-0.017	8.177	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	28	GLY	0	0.007	-0.004	11.656	0.042	0.042	0.000	0.000	0.000	0.000
16	A	29	THR	0	-0.040	-0.027	12.806	0.010	0.010	0.000	0.000	0.000	0.000
17	A	30	TRP	0	-0.026	-0.005	15.685	0.033	0.033	0.000	0.000	0.000	0.000
18	A	31	ARG	1	0.874	0.915	19.293	0.197	0.197	0.000	0.000	0.000	0.000
19	A	32	GLY	0	0.002	0.008	22.718	0.002	0.002	0.000	0.000	0.000	0.000
20	A	33	GLN	0	-0.048	-0.020	26.192	0.014	0.014	0.000	0.000	0.000	0.000
21	A	34	GLY	0	0.056	0.023	29.069	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	35	GLU	-1	-0.983	-0.990	30.774	-0.097	-0.097	0.000	0.000	0.000	0.000
23	A	36	GLY	0	0.023	0.005	33.492	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	37	GLU	-1	-0.970	-0.990	35.112	-0.082	-0.082	0.000	0.000	0.000	0.000
25	A	38	TYR	0	0.005	-0.031	37.685	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	39	PRO	0	0.008	0.015	40.175	0.003	0.003	0.000	0.000	0.000	0.000
27	A	40	THR	0	-0.035	-0.018	42.196	0.002	0.002	0.000	0.000	0.000	0.000
28	A	41	ILE	0	-0.045	-0.005	37.877	0.003	0.003	0.000	0.000	0.000	0.000
29	A	42	PRO	0	0.025	0.016	42.129	0.000	0.000	0.000	0.000	0.000	0.000
30	A	43	SER	0	-0.015	-0.009	39.600	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	44	PHE	0	-0.034	-0.008	33.067	0.003	0.003	0.000	0.000	0.000	0.000
32	A	45	ARG	1	0.965	0.977	34.602	0.091	0.091	0.000	0.000	0.000	0.000
33	A	46	TYR	0	-0.056	-0.026	27.873	0.010	0.010	0.000	0.000	0.000	0.000
34	A	47	GLY	0	0.043	0.021	28.731	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	48	GLU	-1	-0.764	-0.847	23.334	-0.199	-0.199	0.000	0.000	0.000	0.000
36	A	49	GLU	-1	-0.877	-0.943	19.348	-0.212	-0.212	0.000	0.000	0.000	0.000
37	A	50	ILE	0	0.018	0.017	16.908	0.001	0.001	0.000	0.000	0.000	0.000
38	A	51	ARG	1	0.934	0.971	8.677	0.588	0.588	0.000	0.000	0.000	0.000
39	A	52	PHE	0	0.050	0.028	12.374	0.007	0.007	0.000	0.000	0.000	0.000
40	A	53	SER	0	-0.077	-0.044	7.693	-0.064	-0.064	0.000	0.000	0.000	0.000
41	A	54	HIS	0	0.064	0.025	3.370	0.165	0.819	0.010	-0.135	-0.529	0.000
42	A	55	SER	0	0.012	0.002	2.648	-0.878	-0.359	0.307	-0.205	-0.621	0.000
43	A	56	GLY	0	0.043	0.020	2.484	-1.186	0.331	1.401	-1.196	-1.721	-0.004
44	A	57	LYS	1	0.905	0.958	3.050	1.166	0.696	0.081	0.669	-0.279	0.000
45	A	58	PRO	0	-0.015	0.002	6.835	-0.206	-0.206	0.000	0.000	0.000	0.000
46	A	59	VAL	0	-0.025	-0.030	8.829	0.132	0.132	0.000	0.000	0.000	0.000
47	A	60	ILE	0	-0.009	0.013	8.835	-0.223	-0.223	0.000	0.000	0.000	0.000
48	A	61	ALA	0	-0.034	-0.015	10.090	0.136	0.136	0.000	0.000	0.000	0.000
49	A	62	TYR	0	-0.020	-0.044	11.747	-0.069	-0.069	0.000	0.000	0.000	0.000
50	A	63	THR	0	-0.026	-0.018	14.883	0.053	0.053	0.000	0.000	0.000	0.000
51	A	64	GLN	0	0.035	0.014	16.924	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	65	LYS	1	0.953	0.983	20.247	0.177	0.177	0.000	0.000	0.000	0.000
53	A	66	THR	0	0.050	0.020	23.309	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	67	TRP	0	-0.044	-0.014	24.019	0.003	0.003	0.000	0.000	0.000	0.000
55	A	68	LYS	1	1.004	0.986	29.574	0.070	0.070	0.000	0.000	0.000	0.000
56	A	69	LEU	0	-0.016	-0.004	31.280	0.000	0.000	0.000	0.000	0.000	0.000
57	A	70	GLU	-1	-0.904	-0.947	33.478	-0.078	-0.078	0.000	0.000	0.000	0.000
58	A	71	SER	0	-0.016	-0.011	35.059	0.001	0.001	0.000	0.000	0.000	0.000
59	A	72	GLY	0	0.019	0.019	30.735	0.001	0.001	0.000	0.000	0.000	0.000
60	A	73	ALA	0	-0.051	-0.024	30.181	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	74	PRO	0	0.032	0.002	28.027	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	75	MET	0	-0.070	-0.022	28.967	0.008	0.008	0.000	0.000	0.000	0.000
63	A	76	HIS	0	-0.001	0.005	28.042	0.002	0.002	0.000	0.000	0.000	0.000
64	A	77	ALA	0	0.016	0.005	22.776	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	78	GLU	-1	-0.775	-0.841	21.808	-0.184	-0.184	0.000	0.000	0.000	0.000
66	A	79	SER	0	-0.030	-0.013	17.269	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	80	GLY	0	0.041	0.016	16.747	0.032	0.032	0.000	0.000	0.000	0.000
68	A	81	TYR	0	-0.050	-0.020	11.669	-0.060	-0.060	0.000	0.000	0.000	0.000
69	A	82	PHE	0	0.043	0.027	14.177	0.043	0.043	0.000	0.000	0.000	0.000
70	A	83	ARG	1	0.845	0.901	13.542	0.196	0.196	0.000	0.000	0.000	0.000
71	A	84	PRO	0	0.049	0.039	13.136	0.054	0.054	0.000	0.000	0.000	0.000
72	A	85	ARG	1	0.962	0.965	14.882	0.201	0.201	0.000	0.000	0.000	0.000
73	A	86	PRO	0	0.020	-0.008	16.033	0.001	0.001	0.000	0.000	0.000	0.000
74	A	87	ASP	-1	-0.875	-0.898	18.336	-0.203	-0.203	0.000	0.000	0.000	0.000
75	A	88	GLY	0	0.041	0.031	20.330	0.015	0.015	0.000	0.000	0.000	0.000
76	A	89	SER	0	-0.066	-0.044	21.514	0.000	0.000	0.000	0.000	0.000	0.000
77	A	90	ILE	0	-0.013	-0.024	17.410	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	91	GLU	-1	-0.885	-0.920	18.841	-0.181	-0.181	0.000	0.000	0.000	0.000
79	A	92	VAL	0	-0.023	-0.016	18.312	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	93	VAL	0	-0.023	-0.001	18.001	0.030	0.030	0.000	0.000	0.000	0.000
81	A	94	ILE	0	0.017	0.005	19.024	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	95	ALA	0	0.001	0.006	21.136	0.022	0.022	0.000	0.000	0.000	0.000
83	A	96	GLN	0	0.016	-0.020	22.622	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	97	SER	0	-0.024	-0.018	25.357	0.014	0.014	0.000	0.000	0.000	0.000
85	A	98	THR	0	-0.004	-0.005	26.846	0.007	0.007	0.000	0.000	0.000	0.000
86	A	99	GLY	0	-0.003	0.009	28.496	0.008	0.008	0.000	0.000	0.000	0.000
87	A	100	LEU	0	-0.002	0.017	28.668	0.006	0.006	0.000	0.000	0.000	0.000
88	A	101	VAL	0	-0.008	-0.003	24.776	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	102	GLU	-1	-0.753	-0.846	24.711	-0.163	-0.163	0.000	0.000	0.000	0.000
90	A	103	VAL	0	-0.019	-0.006	23.515	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	104	GLN	0	-0.009	-0.020	23.123	0.011	0.011	0.000	0.000	0.000	0.000
92	A	105	LYS	1	0.933	0.968	23.075	0.136	0.136	0.000	0.000	0.000	0.000
93	A	106	GLY	0	0.007	-0.001	23.745	0.013	0.013	0.000	0.000	0.000	0.000
94	A	107	THR	0	-0.039	-0.013	23.227	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	108	TYR	0	-0.042	-0.018	17.628	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	109	ASN	0	0.030	0.017	22.120	0.003	0.003	0.000	0.000	0.000	0.000
97	A	110	VAL	0	-0.003	-0.018	19.496	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	111	ASP	-1	-0.911	-0.949	22.030	-0.219	-0.219	0.000	0.000	0.000	0.000
99	A	112	GLU	-1	-0.986	-0.995	25.270	-0.169	-0.169	0.000	0.000	0.000	0.000
100	A	113	GLN	0	-0.039	-0.006	20.169	0.010	0.010	0.000	0.000	0.000	0.000
101	A	114	SER	0	0.031	0.026	22.737	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	115	ILE	0	-0.030	-0.028	18.776	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	116	LYS	1	0.969	0.990	23.054	0.177	0.177	0.000	0.000	0.000	0.000
104	A	117	LEU	0	-0.020	-0.002	21.754	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	118	LYS	1	0.974	0.963	25.996	0.138	0.138	0.000	0.000	0.000	0.000
106	A	119	SER	0	0.004	0.016	27.842	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	120	ASP	-1	-0.895	-0.946	27.482	-0.125	-0.125	0.000	0.000	0.000	0.000
108	A	121	LEU	0	-0.061	-0.036	27.517	0.010	0.010	0.000	0.000	0.000	0.000
109	A	122	VAL	0	0.026	0.013	28.531	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	123	GLY	0	-0.035	-0.017	29.351	0.009	0.009	0.000	0.000	0.000	0.000
111	A	124	ASN	0	-0.055	-0.050	30.516	0.001	0.001	0.000	0.000	0.000	0.000
112	A	125	ALA	0	0.038	0.036	32.800	0.001	0.001	0.000	0.000	0.000	0.000
113	A	126	SER	0	-0.009	-0.009	34.481	0.002	0.002	0.000	0.000	0.000	0.000
114	A	127	LYS	1	0.922	0.944	37.480	0.064	0.064	0.000	0.000	0.000	0.000
115	A	128	VAL	0	0.025	0.014	32.946	0.001	0.001	0.000	0.000	0.000	0.000
116	A	129	LYS	1	0.871	0.954	35.614	0.075	0.075	0.000	0.000	0.000	0.000
117	A	130	GLU	-1	-0.851	-0.904	33.030	-0.093	-0.093	0.000	0.000	0.000	0.000
118	A	131	ILE	0	0.020	0.003	28.626	0.003	0.003	0.000	0.000	0.000	0.000
119	A	132	SER	0	-0.040	-0.016	29.315	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	133	ARG	1	0.768	0.840	24.242	0.196	0.196	0.000	0.000	0.000	0.000
121	A	134	GLU	-1	-0.962	-0.978	26.251	-0.163	-0.163	0.000	0.000	0.000	0.000
122	A	135	PHE	0	-0.004	-0.017	21.903	0.000	0.000	0.000	0.000	0.000	0.000
123	A	136	GLU	-1	-0.898	-0.957	24.424	-0.187	-0.187	0.000	0.000	0.000	0.000
124	A	137	LEU	0	-0.081	-0.024	20.311	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	138	VAL	0	0.032	0.015	23.713	0.012	0.012	0.000	0.000	0.000	0.000
126	A	139	ASP	-1	-0.909	-0.960	26.744	-0.173	-0.173	0.000	0.000	0.000	0.000
127	A	140	GLY	0	-0.021	-0.006	22.724	0.000	0.000	0.000	0.000	0.000	0.000
128	A	141	LYS	1	0.854	0.920	22.234	0.160	0.160	0.000	0.000	0.000	0.000
129	A	142	LEU	0	-0.015	0.005	19.259	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	143	SER	0	-0.041	-0.012	22.900	0.021	0.021	0.000	0.000	0.000	0.000
131	A	144	TYR	0	-0.022	-0.074	24.180	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	145	VAL	0	-0.014	-0.011	26.742	0.016	0.016	0.000	0.000	0.000	0.000
133	A	146	VAL	0	-0.004	0.003	27.513	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	147	ARG	1	0.914	0.961	30.107	0.141	0.141	0.000	0.000	0.000	0.000
135	A	148	MET	0	0.032	0.016	32.477	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	149	SER	0	-0.005	-0.002	34.873	0.004	0.004	0.000	0.000	0.000	0.000
137	A	150	THR	0	0.017	-0.010	37.127	0.000	0.000	0.000	0.000	0.000	0.000
138	A	151	THR	0	-0.010	-0.022	39.880	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	152	THR	0	-0.023	-0.009	42.749	0.001	0.001	0.000	0.000	0.000	0.000
140	A	153	ASN	0	-0.006	0.024	41.428	0.002	0.002	0.000	0.000	0.000	0.000
141	A	154	PRO	0	0.070	0.026	40.988	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	155	LEU	0	0.004	0.008	33.979	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	156	GLN	0	-0.039	-0.019	37.448	0.003	0.003	0.000	0.000	0.000	0.000
144	A	157	PRO	0	0.007	-0.014	35.385	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	158	HIS	0	-0.025	-0.002	32.618	0.004	0.004	0.000	0.000	0.000	0.000
146	A	159	LEU	0	0.024	0.015	29.271	0.003	0.003	0.000	0.000	0.000	0.000
147	A	160	LYS	1	0.957	0.988	30.192	0.107	0.107	0.000	0.000	0.000	0.000
148	A	161	ALA	0	0.015	0.017	26.846	0.008	0.008	0.000	0.000	0.000	0.000
149	A	162	ILE	0	0.021	0.011	26.668	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	163	LEU	0	-0.058	-0.029	21.655	0.007	0.007	0.000	0.000	0.000	0.000
151	A	164	ASP	-1	-0.785	-0.881	23.393	-0.199	-0.199	0.000	0.000	0.000	0.000
152	A	165	LYS	1	0.907	0.959	14.529	0.529	0.529	0.000	0.000	0.000	0.000
153	A	166	LEU	0	-0.053	-0.027	17.571	0.003	0.003	0.000	0.000	0.000	0.000

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