FMO DATABASE

FMODB ID: 76Z9K

Calculation Name: 2EFS-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EFS

Chain ID: B

ChEMBL ID:

UniProt ID: P03069

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	154
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-856057.076056
FMO2-HF: Nuclear repulsion	792925.575505
FMO2-HF: Total energy	-63131.50055
FMO2-MP2: Total energy	-63317.599531

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(B:148:MET)

Summations of interaction energy for fragment #1(B:148:MET)

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.
-5.068	-3.532	9.551	-3.135	-7.951	-0.017

Interaction energy analysis for fragmet #1(B:148:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.020

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	B	150	GLN	0	0.021	0.000	2.285	-5.925	-6.590	9.205	-2.611	-5.928	-0.017
4	B	151	LEU	0	0.004	-0.001	2.523	-1.206	0.518	0.347	-0.439	-1.632	0.000
5	B	152	GLU	-1	-0.946	-0.961	4.135	0.834	1.311	-0.001	-0.085	-0.391	0.000
6	B	153	ASP	-1	-0.813	-0.911	5.829	-0.039	-0.039	0.000	0.000	0.000	0.000
7	B	154	LYS	1	0.916	0.962	7.283	1.196	1.196	0.000	0.000	0.000	0.000
8	B	155	VAL	0	-0.022	-0.014	7.838	0.253	0.253	0.000	0.000	0.000	0.000
9	B	156	GLU	-1	-0.928	-0.964	9.812	-0.128	-0.128	0.000	0.000	0.000	0.000
10	B	157	GLU	-1	-0.934	-0.965	11.856	-0.596	-0.596	0.000	0.000	0.000	0.000
11	B	158	LEU	0	-0.051	-0.044	12.479	0.094	0.094	0.000	0.000	0.000	0.000
12	B	159	LEU	0	0.034	0.018	12.694	0.077	0.077	0.000	0.000	0.000	0.000
13	B	160	SER	0	0.007	0.022	15.685	0.071	0.071	0.000	0.000	0.000	0.000
14	B	161	LYS	1	0.937	0.961	17.616	0.402	0.402	0.000	0.000	0.000	0.000
15	B	162	ASN	0	-0.067	-0.042	18.096	0.038	0.038	0.000	0.000	0.000	0.000
16	B	163	TYR	0	0.066	0.044	19.781	0.036	0.036	0.000	0.000	0.000	0.000
17	B	164	HIS	0	-0.010	-0.011	21.676	0.030	0.030	0.000	0.000	0.000	0.000
18	B	165	LEU	0	-0.036	-0.021	21.799	0.011	0.011	0.000	0.000	0.000	0.000
19	B	166	GLU	-1	-0.910	-0.946	22.691	-0.194	-0.194	0.000	0.000	0.000	0.000
20	B	167	ASN	0	-0.010	-0.011	25.724	0.021	0.021	0.000	0.000	0.000	0.000
21	B	168	GLU	-1	-0.918	-0.964	27.689	-0.128	-0.128	0.000	0.000	0.000	0.000
22	B	169	VAL	0	-0.013	-0.005	28.175	0.012	0.012	0.000	0.000	0.000	0.000
23	B	170	ALA	0	-0.024	-0.015	30.004	0.011	0.011	0.000	0.000	0.000	0.000
24	B	171	ARG	1	0.957	0.978	31.877	0.110	0.110	0.000	0.000	0.000	0.000
25	B	172	LEU	0	-0.018	-0.021	32.259	0.009	0.009	0.000	0.000	0.000	0.000
26	B	173	LYS	1	0.949	0.985	32.026	0.133	0.133	0.000	0.000	0.000	0.000
27	B	174	LYS	1	1.015	1.018	36.357	0.073	0.073	0.000	0.000	0.000	0.000
28	B	175	LEU	0	-0.089	-0.046	37.078	0.006	0.006	0.000	0.000	0.000	0.000
29	B	176	LEU	0	-0.030	-0.002	38.769	0.002	0.002	0.000	0.000	0.000	0.000
30	B	177	GLU	-1	-0.875	-0.928	40.454	-0.064	-0.064	0.000	0.000	0.000	0.000
31	B	178	ARG	1	0.917	0.941	42.392	0.062	0.062	0.000	0.000	0.000	0.000
32	B	179	ALA	0	-0.069	-0.032	43.730	0.003	0.003	0.000	0.000	0.000	0.000
33	B	180	GLU	-1	-0.875	-0.951	43.048	-0.081	-0.081	0.000	0.000	0.000	0.000
34	B	181	GLU	-1	-0.897	-0.934	46.519	-0.051	-0.051	0.000	0.000	0.000	0.000
35	B	182	ARG	1	0.889	0.938	48.114	0.065	0.065	0.000	0.000	0.000	0.000
36	B	183	ALA	0	-0.029	-0.011	49.469	0.002	0.002	0.000	0.000	0.000	0.000
37	B	184	GLU	-1	-0.851	-0.909	49.361	-0.056	-0.056	0.000	0.000	0.000	0.000
38	B	185	LEU	0	-0.027	-0.019	52.610	0.003	0.003	0.000	0.000	0.000	0.000
39	B	186	SER	0	-0.057	-0.036	54.051	0.002	0.002	0.000	0.000	0.000	0.000
40	B	187	GLU	-1	-0.980	-0.997	53.610	-0.058	-0.058	0.000	0.000	0.000	0.000
41	B	188	GLY	0	0.012	0.005	56.782	0.002	0.002	0.000	0.000	0.000	0.000
42	B	189	LYS	1	0.954	0.976	58.673	0.038	0.038	0.000	0.000	0.000	0.000
43	B	190	SER	0	-0.027	-0.020	59.175	0.001	0.001	0.000	0.000	0.000	0.000
44	B	191	ALA	0	0.028	0.017	61.147	0.001	0.001	0.000	0.000	0.000	0.000
45	B	192	GLU	-1	-0.937	-0.958	62.994	-0.033	-0.033	0.000	0.000	0.000	0.000
46	B	193	LEU	0	-0.059	-0.037	63.271	0.001	0.001	0.000	0.000	0.000	0.000
47	B	194	GLU	-1	-0.974	-0.981	64.835	-0.041	-0.041	0.000	0.000	0.000	0.000
48	B	195	GLU	-1	-0.948	-0.971	67.277	-0.032	-0.032	0.000	0.000	0.000	0.000
49	B	196	GLU	-1	-0.915	-0.964	68.387	-0.030	-0.030	0.000	0.000	0.000	0.000
50	B	197	LEU	0	0.006	0.004	70.126	0.001	0.001	0.000	0.000	0.000	0.000
51	B	198	LYS	1	0.940	0.999	71.620	0.032	0.032	0.000	0.000	0.000	0.000
52	B	199	THR	0	0.017	0.008	73.427	0.001	0.001	0.000	0.000	0.000	0.000
53	B	200	VAL	0	-0.019	-0.018	74.792	0.001	0.001	0.000	0.000	0.000	0.000
54	B	201	THR	0	-0.042	-0.041	74.906	0.001	0.001	0.000	0.000	0.000	0.000
55	B	202	ASN	0	-0.048	-0.038	77.459	0.000	0.000	0.000	0.000	0.000	0.000
56	B	203	ASN	0	0.002	0.005	79.291	0.001	0.001	0.000	0.000	0.000	0.000
57	B	204	LEU	0	-0.018	0.008	79.978	0.001	0.001	0.000	0.000	0.000	0.000
58	B	205	LYS	1	1.001	0.990	78.472	0.030	0.030	0.000	0.000	0.000	0.000
59	B	206	SER	0	-0.057	-0.015	83.416	0.001	0.001	0.000	0.000	0.000	0.000
60	B	207	LEU	0	-0.010	-0.027	84.355	0.001	0.001	0.000	0.000	0.000	0.000
61	B	208	GLU	-1	-0.883	-0.940	83.529	-0.025	-0.025	0.000	0.000	0.000	0.000
62	B	209	ALA	0	0.041	0.029	87.820	0.000	0.000	0.000	0.000	0.000	0.000
63	B	210	GLN	0	-0.097	-0.072	89.761	0.001	0.001	0.000	0.000	0.000	0.000
64	B	211	ALA	0	0.007	-0.002	90.717	0.001	0.001	0.000	0.000	0.000	0.000
65	B	212	GLU	-1	-0.864	-0.916	92.075	-0.021	-0.021	0.000	0.000	0.000	0.000
66	B	213	LYS	1	0.868	0.936	91.622	0.021	0.021	0.000	0.000	0.000	0.000
67	B	214	TYR	0	-0.079	-0.054	94.106	0.001	0.001	0.000	0.000	0.000	0.000
68	B	215	SER	0	0.089	0.053	96.090	0.000	0.000	0.000	0.000	0.000	0.000
69	B	216	GLN	0	0.029	0.031	97.832	0.000	0.000	0.000	0.000	0.000	0.000
70	B	217	LYS	1	0.820	0.908	100.015	0.017	0.017	0.000	0.000	0.000	0.000
71	B	218	GLU	-1	-0.961	-0.975	100.360	-0.017	-0.017	0.000	0.000	0.000	0.000
72	B	219	ASP	-1	-0.823	-0.916	101.729	-0.018	-0.018	0.000	0.000	0.000	0.000
73	B	220	LYS	1	0.830	0.928	104.343	0.016	0.016	0.000	0.000	0.000	0.000
74	B	221	TYR	0	0.000	-0.021	103.490	0.000	0.000	0.000	0.000	0.000	0.000
75	B	222	GLU	-1	-0.920	-0.952	106.309	-0.015	-0.015	0.000	0.000	0.000	0.000
76	B	223	GLU	-1	-0.947	-0.972	108.500	-0.015	-0.015	0.000	0.000	0.000	0.000
77	B	224	GLU	-1	-0.948	-0.989	109.471	-0.014	-0.014	0.000	0.000	0.000	0.000
78	B	225	ILE	0	0.028	0.016	110.031	0.000	0.000	0.000	0.000	0.000	0.000
79	B	226	LYS	1	0.972	1.001	111.371	0.015	0.015	0.000	0.000	0.000	0.000
80	B	227	VAL	0	0.033	0.015	114.738	0.000	0.000	0.000	0.000	0.000	0.000
81	B	228	LEU	0	-0.029	-0.029	115.356	0.000	0.000	0.000	0.000	0.000	0.000
82	B	229	SER	0	-0.044	-0.024	116.455	0.000	0.000	0.000	0.000	0.000	0.000
83	B	230	ASP	-1	-0.944	-0.967	118.656	-0.013	-0.013	0.000	0.000	0.000	0.000
84	B	231	LYS	1	0.916	0.953	119.776	0.013	0.013	0.000	0.000	0.000	0.000
85	B	232	LEU	0	0.012	0.024	121.332	0.000	0.000	0.000	0.000	0.000	0.000
86	B	233	LYS	1	0.958	0.981	119.340	0.013	0.013	0.000	0.000	0.000	0.000
87	B	234	GLU	-1	-0.933	-0.952	125.032	-0.011	-0.011	0.000	0.000	0.000	0.000
88	B	235	ALA	0	-0.020	-0.026	126.579	0.000	0.000	0.000	0.000	0.000	0.000
89	B	236	GLU	-1	-0.865	-0.944	126.157	-0.010	-0.010	0.000	0.000	0.000	0.000
90	B	237	THR	0	-0.066	-0.026	128.833	0.000	0.000	0.000	0.000	0.000	0.000
91	B	238	ARG	1	0.857	0.917	130.657	0.011	0.011	0.000	0.000	0.000	0.000
92	B	239	ALA	0	0.018	0.022	131.929	0.000	0.000	0.000	0.000	0.000	0.000
93	B	240	GLU	-1	-0.709	-0.823	132.999	-0.009	-0.009	0.000	0.000	0.000	0.000
94	B	241	PHE	0	-0.034	-0.014	134.800	0.000	0.000	0.000	0.000	0.000	0.000
95	B	242	ALA	0	-0.014	-0.004	136.930	0.000	0.000	0.000	0.000	0.000	0.000
96	B	243	GLU	-1	-0.885	-0.947	135.201	-0.009	-0.009	0.000	0.000	0.000	0.000
97	B	244	ARG	1	0.784	0.864	137.155	0.010	0.010	0.000	0.000	0.000	0.000
98	B	245	SER	0	-0.086	-0.065	140.652	0.000	0.000	0.000	0.000	0.000	0.000
99	B	246	VAL	0	0.020	0.017	141.692	0.000	0.000	0.000	0.000	0.000	0.000
100	B	247	THR	0	0.030	0.024	142.158	0.000	0.000	0.000	0.000	0.000	0.000
101	B	248	LYS	1	0.838	0.915	143.582	0.009	0.009	0.000	0.000	0.000	0.000
102	B	249	LEU	0	-0.024	-0.019	146.121	0.000	0.000	0.000	0.000	0.000	0.000
103	B	250	GLU	-1	-0.901	-0.948	145.686	-0.008	-0.008	0.000	0.000	0.000	0.000
104	B	251	LYS	1	0.889	0.951	149.042	0.008	0.008	0.000	0.000	0.000	0.000
105	B	252	SER	0	-0.033	-0.016	150.831	0.000	0.000	0.000	0.000	0.000	0.000
106	B	253	ILE	0	0.002	-0.001	151.112	0.000	0.000	0.000	0.000	0.000	0.000
107	B	254	ASP	-1	-0.907	-0.954	153.243	-0.007	-0.007	0.000	0.000	0.000	0.000
108	B	255	ASP	-1	-0.846	-0.923	154.744	-0.007	-0.007	0.000	0.000	0.000	0.000
109	B	256	LEU	0	-0.075	-0.043	156.341	0.000	0.000	0.000	0.000	0.000	0.000
110	B	257	GLU	-1	-0.969	-0.978	156.811	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	258	ASP	-1	-0.906	-0.945	158.920	-0.006	-0.006	0.000	0.000	0.000	0.000
112	B	259	GLU	-1	-0.956	-0.986	161.178	-0.006	-0.006	0.000	0.000	0.000	0.000
113	B	260	LEU	0	-0.023	-0.014	161.757	0.000	0.000	0.000	0.000	0.000	0.000
114	B	261	TYR	0	-0.034	-0.010	163.938	0.000	0.000	0.000	0.000	0.000	0.000
115	B	262	ALA	0	0.033	0.008	165.435	0.000	0.000	0.000	0.000	0.000	0.000
116	B	263	GLN	0	-0.036	-0.024	167.128	0.000	0.000	0.000	0.000	0.000	0.000
117	B	264	LYS	1	0.955	0.965	165.816	0.006	0.006	0.000	0.000	0.000	0.000
118	B	265	LEU	0	-0.015	0.007	168.872	0.000	0.000	0.000	0.000	0.000	0.000
119	B	266	LYS	1	0.921	0.967	170.684	0.006	0.006	0.000	0.000	0.000	0.000
120	B	267	TYR	0	0.030	0.023	173.243	0.000	0.000	0.000	0.000	0.000	0.000
121	B	268	LYS	1	0.938	0.983	174.606	0.005	0.005	0.000	0.000	0.000	0.000
122	B	269	ALA	0	0.006	-0.005	176.126	0.000	0.000	0.000	0.000	0.000	0.000
123	B	270	ILE	0	0.053	0.023	177.787	0.000	0.000	0.000	0.000	0.000	0.000
124	B	271	SER	0	-0.037	-0.033	178.509	0.000	0.000	0.000	0.000	0.000	0.000
125	B	272	GLU	-1	-1.011	-1.013	180.374	-0.005	-0.005	0.000	0.000	0.000	0.000
126	B	273	GLU	-1	-0.903	-0.938	181.633	-0.005	-0.005	0.000	0.000	0.000	0.000
127	B	274	MET	0	-0.043	-0.022	183.755	0.000	0.000	0.000	0.000	0.000	0.000
128	B	275	LYS	1	0.927	0.964	181.755	0.005	0.005	0.000	0.000	0.000	0.000
129	B	276	GLN	0	0.035	0.021	185.980	0.000	0.000	0.000	0.000	0.000	0.000
130	B	277	LEU	0	-0.052	-0.021	187.884	0.000	0.000	0.000	0.000	0.000	0.000
131	B	278	GLU	-1	-0.933	-0.980	188.272	-0.005	-0.005	0.000	0.000	0.000	0.000
132	B	279	ASP	-1	-0.850	-0.913	191.251	-0.004	-0.004	0.000	0.000	0.000	0.000
133	B	280	LYS	1	0.886	0.951	193.007	0.004	0.004	0.000	0.000	0.000	0.000
134	B	281	VAL	0	-0.039	-0.033	193.300	0.000	0.000	0.000	0.000	0.000	0.000
135	B	282	GLU	-1	-0.926	-0.951	195.672	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	283	GLU	-1	-0.914	-0.959	197.535	-0.004	-0.004	0.000	0.000	0.000	0.000
137	B	284	LEU	0	-0.072	-0.058	197.236	0.000	0.000	0.000	0.000	0.000	0.000
138	B	285	LEU	0	0.009	0.010	198.159	0.000	0.000	0.000	0.000	0.000	0.000
139	B	286	SER	0	0.008	0.022	201.593	0.000	0.000	0.000	0.000	0.000	0.000
140	B	287	LYS	1	0.950	0.965	203.498	0.004	0.004	0.000	0.000	0.000	0.000
141	B	288	ASN	0	-0.045	-0.032	204.099	0.000	0.000	0.000	0.000	0.000	0.000
142	B	289	TYR	0	0.083	0.050	205.770	0.000	0.000	0.000	0.000	0.000	0.000
143	B	290	HIS	0	-0.041	-0.027	207.368	0.000	0.000	0.000	0.000	0.000	0.000
144	B	291	LEU	0	-0.044	-0.021	207.510	0.000	0.000	0.000	0.000	0.000	0.000
145	B	292	GLU	-1	-0.930	-0.962	208.514	-0.004	-0.004	0.000	0.000	0.000	0.000
146	B	293	ASN	0	-0.014	-0.008	211.315	0.000	0.000	0.000	0.000	0.000	0.000
147	B	294	GLU	-1	-0.908	-0.951	213.769	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	295	VAL	0	0.012	-0.004	213.671	0.000	0.000	0.000	0.000	0.000	0.000
149	B	296	ALA	0	-0.003	-0.004	215.814	0.000	0.000	0.000	0.000	0.000	0.000
150	B	297	ARG	1	0.885	0.937	217.586	0.004	0.004	0.000	0.000	0.000	0.000
151	B	298	LEU	0	-0.020	-0.016	218.244	0.000	0.000	0.000	0.000	0.000	0.000
152	B	299	LYS	1	0.888	0.946	217.044	0.004	0.004	0.000	0.000	0.000	0.000
153	B	300	LYS	1	0.895	0.980	220.767	0.004	0.004	0.000	0.000	0.000	0.000
154	B	301	LEU	0	-0.006	0.007	224.157	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:148:MET)