FMO DATABASE

FMODB ID: 6YRMZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-856508.181409
FMO2-HF: Nuclear repulsion	793374.344342
FMO2-HF: Total energy	-63133.837068
FMO2-MP2: Total energy	-63319.85718

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.
-9.403	-8.043	10.372	-3.226	-8.507	-0.004

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 : 0.025 / q_NPA : 0.019

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	0.034	-0.004	2.466	-7.123	-7.703	9.492	-2.795	-6.118	-0.004
4	B	151	LEU	0	-0.030	-0.014	2.396	-2.457	-0.812	0.881	-0.400	-2.126	0.000
5	B	152	GLU	-1	-0.844	-0.912	4.615	-1.087	-0.792	-0.001	-0.031	-0.263	0.000
6	B	153	ASP	-1	-0.797	-0.891	6.732	1.047	1.047	0.000	0.000	0.000	0.000
7	B	154	LYS	1	0.803	0.876	8.040	0.149	0.149	0.000	0.000	0.000	0.000
8	B	155	VAL	0	-0.003	-0.006	8.169	0.037	0.037	0.000	0.000	0.000	0.000
9	B	156	GLU	-1	-0.924	-0.955	10.384	-0.008	-0.008	0.000	0.000	0.000	0.000
10	B	157	GLU	-1	-0.837	-0.895	12.609	-0.116	-0.116	0.000	0.000	0.000	0.000
11	B	158	LEU	0	-0.038	-0.028	12.166	0.022	0.022	0.000	0.000	0.000	0.000
12	B	159	LEU	0	0.030	0.012	13.111	0.024	0.024	0.000	0.000	0.000	0.000
13	B	160	SER	0	-0.004	0.012	16.122	0.027	0.027	0.000	0.000	0.000	0.000
14	B	161	LYS	1	0.934	0.960	18.101	0.122	0.122	0.000	0.000	0.000	0.000
15	B	162	ASN	0	-0.075	-0.048	18.475	0.001	0.001	0.000	0.000	0.000	0.000
16	B	163	TYR	0	0.083	0.048	20.195	0.013	0.013	0.000	0.000	0.000	0.000
17	B	164	HIS	0	-0.001	0.002	21.950	0.012	0.012	0.000	0.000	0.000	0.000
18	B	165	LEU	0	-0.034	-0.017	22.344	0.006	0.006	0.000	0.000	0.000	0.000
19	B	166	GLU	-1	-0.885	-0.929	22.754	-0.078	-0.078	0.000	0.000	0.000	0.000
20	B	167	ASN	0	-0.051	-0.040	25.724	0.011	0.011	0.000	0.000	0.000	0.000
21	B	168	GLU	-1	-0.768	-0.842	28.309	-0.039	-0.039	0.000	0.000	0.000	0.000
22	B	169	VAL	0	-0.020	-0.018	28.133	0.004	0.004	0.000	0.000	0.000	0.000
23	B	170	ALA	0	-0.001	0.009	30.530	0.003	0.003	0.000	0.000	0.000	0.000
24	B	171	ARG	1	0.835	0.869	32.356	0.041	0.041	0.000	0.000	0.000	0.000
25	B	172	LEU	0	0.011	-0.009	32.544	0.003	0.003	0.000	0.000	0.000	0.000
26	B	173	LYS	1	0.881	0.956	32.171	0.044	0.044	0.000	0.000	0.000	0.000
27	B	174	LYS	1	0.800	0.878	36.859	0.025	0.025	0.000	0.000	0.000	0.000
28	B	175	LEU	0	-0.041	-0.024	37.406	0.002	0.002	0.000	0.000	0.000	0.000
29	B	176	LEU	0	-0.026	-0.001	39.361	0.001	0.001	0.000	0.000	0.000	0.000
30	B	177	GLU	-1	-0.761	-0.853	41.005	-0.022	-0.022	0.000	0.000	0.000	0.000
31	B	178	ARG	1	0.855	0.914	42.947	0.020	0.020	0.000	0.000	0.000	0.000
32	B	179	ALA	0	-0.071	-0.031	44.220	0.001	0.001	0.000	0.000	0.000	0.000
33	B	180	GLU	-1	-0.894	-0.953	43.732	-0.025	-0.025	0.000	0.000	0.000	0.000
34	B	181	GLU	-1	-0.785	-0.888	46.623	-0.017	-0.017	0.000	0.000	0.000	0.000
35	B	182	ARG	1	0.891	0.944	48.843	0.021	0.021	0.000	0.000	0.000	0.000
36	B	183	ALA	0	-0.011	0.002	49.764	0.001	0.001	0.000	0.000	0.000	0.000
37	B	184	GLU	-1	-0.871	-0.934	50.354	-0.016	-0.016	0.000	0.000	0.000	0.000
38	B	185	LEU	0	-0.039	-0.022	52.685	0.001	0.001	0.000	0.000	0.000	0.000
39	B	186	SER	0	-0.034	-0.011	54.544	0.001	0.001	0.000	0.000	0.000	0.000
40	B	187	GLU	-1	-0.958	-0.968	53.485	-0.018	-0.018	0.000	0.000	0.000	0.000
41	B	188	GLY	0	0.018	0.009	57.210	0.001	0.001	0.000	0.000	0.000	0.000
42	B	189	LYS	1	0.789	0.872	59.199	0.012	0.012	0.000	0.000	0.000	0.000
43	B	190	SER	0	-0.037	-0.036	59.325	0.000	0.000	0.000	0.000	0.000	0.000
44	B	191	ALA	0	0.022	0.012	61.492	0.000	0.000	0.000	0.000	0.000	0.000
45	B	192	GLU	-1	-0.882	-0.925	63.353	-0.010	-0.010	0.000	0.000	0.000	0.000
46	B	193	LEU	0	-0.005	-0.009	63.510	0.000	0.000	0.000	0.000	0.000	0.000
47	B	194	GLU	-1	-0.972	-0.973	65.541	-0.012	-0.012	0.000	0.000	0.000	0.000
48	B	195	GLU	-1	-0.934	-0.964	67.678	-0.009	-0.009	0.000	0.000	0.000	0.000
49	B	196	GLU	-1	-0.845	-0.912	67.747	-0.010	-0.010	0.000	0.000	0.000	0.000
50	B	197	LEU	0	0.005	0.006	70.028	0.000	0.000	0.000	0.000	0.000	0.000
51	B	198	LYS	1	0.941	0.977	71.764	0.010	0.010	0.000	0.000	0.000	0.000
52	B	199	THR	0	-0.014	-0.018	73.462	0.000	0.000	0.000	0.000	0.000	0.000
53	B	200	VAL	0	-0.013	-0.006	75.090	0.000	0.000	0.000	0.000	0.000	0.000
54	B	201	THR	0	-0.024	-0.019	75.196	0.000	0.000	0.000	0.000	0.000	0.000
55	B	202	ASN	0	-0.027	-0.022	77.735	0.000	0.000	0.000	0.000	0.000	0.000
56	B	203	ASN	0	-0.037	-0.023	79.085	0.000	0.000	0.000	0.000	0.000	0.000
57	B	204	LEU	0	-0.009	0.007	80.333	0.000	0.000	0.000	0.000	0.000	0.000
58	B	205	LYS	1	0.854	0.895	80.505	0.009	0.009	0.000	0.000	0.000	0.000
59	B	206	SER	0	-0.034	-0.009	83.611	0.000	0.000	0.000	0.000	0.000	0.000
60	B	207	LEU	0	-0.003	-0.008	84.493	0.000	0.000	0.000	0.000	0.000	0.000
61	B	208	GLU	-1	-0.790	-0.875	83.302	-0.008	-0.008	0.000	0.000	0.000	0.000
62	B	209	ALA	0	0.027	0.012	87.717	0.000	0.000	0.000	0.000	0.000	0.000
63	B	210	GLN	0	-0.067	-0.028	89.666	0.000	0.000	0.000	0.000	0.000	0.000
64	B	211	ALA	0	0.022	0.004	90.979	0.000	0.000	0.000	0.000	0.000	0.000
65	B	212	GLU	-1	-0.872	-0.930	92.310	-0.007	-0.007	0.000	0.000	0.000	0.000
66	B	213	LYS	1	0.830	0.901	91.990	0.007	0.007	0.000	0.000	0.000	0.000
67	B	214	TYR	0	-0.044	-0.021	94.428	0.000	0.000	0.000	0.000	0.000	0.000
68	B	215	SER	0	0.065	0.044	96.599	0.000	0.000	0.000	0.000	0.000	0.000
69	B	216	GLN	0	0.036	0.022	98.490	0.000	0.000	0.000	0.000	0.000	0.000
70	B	217	LYS	1	0.837	0.923	100.447	0.005	0.005	0.000	0.000	0.000	0.000
71	B	218	GLU	-1	-0.977	-0.982	100.931	-0.005	-0.005	0.000	0.000	0.000	0.000
72	B	219	ASP	-1	-0.847	-0.930	101.588	-0.006	-0.006	0.000	0.000	0.000	0.000
73	B	220	LYS	1	0.759	0.861	104.532	0.005	0.005	0.000	0.000	0.000	0.000
74	B	221	TYR	0	0.000	-0.008	104.440	0.000	0.000	0.000	0.000	0.000	0.000
75	B	222	GLU	-1	-0.820	-0.892	107.054	-0.005	-0.005	0.000	0.000	0.000	0.000
76	B	223	GLU	-1	-0.861	-0.923	108.796	-0.005	-0.005	0.000	0.000	0.000	0.000
77	B	224	GLU	-1	-0.846	-0.916	109.558	-0.005	-0.005	0.000	0.000	0.000	0.000
78	B	225	ILE	0	0.024	0.007	109.958	0.000	0.000	0.000	0.000	0.000	0.000
79	B	226	LYS	1	0.801	0.911	110.671	0.005	0.005	0.000	0.000	0.000	0.000
80	B	227	VAL	0	0.022	0.003	114.803	0.000	0.000	0.000	0.000	0.000	0.000
81	B	228	LEU	0	-0.016	-0.005	115.419	0.000	0.000	0.000	0.000	0.000	0.000
82	B	229	SER	0	-0.004	-0.019	116.619	0.000	0.000	0.000	0.000	0.000	0.000
83	B	230	ASP	-1	-0.876	-0.930	118.640	-0.004	-0.004	0.000	0.000	0.000	0.000
84	B	231	LYS	1	0.874	0.931	119.798	0.004	0.004	0.000	0.000	0.000	0.000
85	B	232	LEU	0	0.019	0.027	121.630	0.000	0.000	0.000	0.000	0.000	0.000
86	B	233	LYS	1	0.877	0.927	119.010	0.004	0.004	0.000	0.000	0.000	0.000
87	B	234	GLU	-1	-0.849	-0.884	125.184	-0.004	-0.004	0.000	0.000	0.000	0.000
88	B	235	ALA	0	-0.019	-0.019	126.929	0.000	0.000	0.000	0.000	0.000	0.000
89	B	236	GLU	-1	-0.870	-0.939	126.437	-0.003	-0.003	0.000	0.000	0.000	0.000
90	B	237	THR	0	-0.070	-0.045	128.890	0.000	0.000	0.000	0.000	0.000	0.000
91	B	238	ARG	1	0.772	0.854	130.526	0.004	0.004	0.000	0.000	0.000	0.000
92	B	239	ALA	0	0.021	0.023	132.235	0.000	0.000	0.000	0.000	0.000	0.000
93	B	240	GLU	-1	-0.724	-0.820	133.400	-0.003	-0.003	0.000	0.000	0.000	0.000
94	B	241	PHE	0	-0.017	-0.009	135.182	0.000	0.000	0.000	0.000	0.000	0.000
95	B	242	ALA	0	-0.014	0.005	137.118	0.000	0.000	0.000	0.000	0.000	0.000
96	B	243	GLU	-1	-0.893	-0.943	135.657	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	244	ARG	1	0.783	0.861	136.792	0.003	0.003	0.000	0.000	0.000	0.000
98	B	245	SER	0	-0.078	-0.057	140.972	0.000	0.000	0.000	0.000	0.000	0.000
99	B	246	VAL	0	-0.026	-0.016	142.464	0.000	0.000	0.000	0.000	0.000	0.000
100	B	247	THR	0	0.037	0.014	142.481	0.000	0.000	0.000	0.000	0.000	0.000
101	B	248	LYS	1	0.882	0.938	144.545	0.003	0.003	0.000	0.000	0.000	0.000
102	B	249	LEU	0	-0.021	-0.003	146.504	0.000	0.000	0.000	0.000	0.000	0.000
103	B	250	GLU	-1	-0.885	-0.951	145.706	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	251	LYS	1	0.747	0.868	149.331	0.002	0.002	0.000	0.000	0.000	0.000
105	B	252	SER	0	0.013	0.008	151.184	0.000	0.000	0.000	0.000	0.000	0.000
106	B	253	ILE	0	-0.039	-0.022	151.429	0.000	0.000	0.000	0.000	0.000	0.000
107	B	254	ASP	-1	-0.863	-0.918	153.692	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	255	ASP	-1	-0.839	-0.933	154.668	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	256	LEU	0	-0.045	-0.021	156.729	0.000	0.000	0.000	0.000	0.000	0.000
110	B	257	GLU	-1	-0.861	-0.941	158.581	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	258	ASP	-1	-0.926	-0.943	159.880	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	259	GLU	-1	-0.851	-0.910	161.611	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	260	LEU	0	-0.010	-0.011	161.865	0.000	0.000	0.000	0.000	0.000	0.000
114	B	261	TYR	0	-0.059	-0.024	164.202	0.000	0.000	0.000	0.000	0.000	0.000
115	B	262	ALA	0	0.055	0.020	165.789	0.000	0.000	0.000	0.000	0.000	0.000
116	B	263	GLN	0	-0.041	-0.029	167.501	0.000	0.000	0.000	0.000	0.000	0.000
117	B	264	LYS	1	0.862	0.932	164.043	0.002	0.002	0.000	0.000	0.000	0.000
118	B	265	LEU	0	-0.015	0.000	168.853	0.000	0.000	0.000	0.000	0.000	0.000
119	B	266	LYS	1	0.861	0.909	170.648	0.002	0.002	0.000	0.000	0.000	0.000
120	B	267	TYR	0	0.014	0.016	173.391	0.000	0.000	0.000	0.000	0.000	0.000
121	B	268	LYS	1	0.856	0.944	174.676	0.002	0.002	0.000	0.000	0.000	0.000
122	B	269	ALA	0	-0.007	-0.003	176.238	0.000	0.000	0.000	0.000	0.000	0.000
123	B	270	ILE	0	0.055	0.033	178.008	0.000	0.000	0.000	0.000	0.000	0.000
124	B	271	SER	0	-0.041	-0.034	178.683	0.000	0.000	0.000	0.000	0.000	0.000
125	B	272	GLU	-1	-0.871	-0.927	180.676	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	273	GLU	-1	-0.905	-0.956	181.489	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	274	MET	0	-0.055	-0.015	184.131	0.000	0.000	0.000	0.000	0.000	0.000
128	B	275	LYS	1	0.883	0.925	182.487	0.002	0.002	0.000	0.000	0.000	0.000
129	B	276	GLN	0	0.015	0.015	186.614	0.000	0.000	0.000	0.000	0.000	0.000
130	B	277	LEU	0	-0.039	-0.014	188.604	0.000	0.000	0.000	0.000	0.000	0.000
131	B	278	GLU	-1	-0.900	-0.968	188.243	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	279	ASP	-1	-0.878	-0.938	191.380	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	280	LYS	1	0.746	0.853	193.467	0.001	0.001	0.000	0.000	0.000	0.000
134	B	281	VAL	0	-0.003	-0.013	193.640	0.000	0.000	0.000	0.000	0.000	0.000
135	B	282	GLU	-1	-0.916	-0.950	196.150	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	283	GLU	-1	-0.840	-0.896	198.002	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	284	LEU	0	-0.041	-0.033	197.398	0.000	0.000	0.000	0.000	0.000	0.000
138	B	285	LEU	0	0.034	0.019	198.334	0.000	0.000	0.000	0.000	0.000	0.000
139	B	286	SER	0	0.009	0.017	201.912	0.000	0.000	0.000	0.000	0.000	0.000
140	B	287	LYS	1	0.940	0.971	203.737	0.001	0.001	0.000	0.000	0.000	0.000
141	B	288	ASN	0	-0.064	-0.048	204.239	0.000	0.000	0.000	0.000	0.000	0.000
142	B	289	TYR	0	0.093	0.051	205.992	0.000	0.000	0.000	0.000	0.000	0.000
143	B	290	HIS	0	-0.041	-0.027	207.428	0.000	0.000	0.000	0.000	0.000	0.000
144	B	291	LEU	0	-0.050	-0.020	207.499	0.000	0.000	0.000	0.000	0.000	0.000
145	B	292	GLU	-1	-0.882	-0.929	207.923	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	293	ASN	0	-0.045	-0.035	211.263	0.000	0.000	0.000	0.000	0.000	0.000
147	B	294	GLU	-1	-0.762	-0.846	214.113	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	295	VAL	0	-0.016	-0.016	213.630	0.000	0.000	0.000	0.000	0.000	0.000
149	B	296	ALA	0	0.011	0.003	215.871	0.000	0.000	0.000	0.000	0.000	0.000
150	B	297	ARG	1	0.768	0.868	217.616	0.001	0.001	0.000	0.000	0.000	0.000
151	B	298	LEU	0	0.007	-0.017	218.460	0.000	0.000	0.000	0.000	0.000	0.000
152	B	299	LYS	1	0.885	0.952	217.102	0.001	0.001	0.000	0.000	0.000	0.000
153	B	300	LYS	1	0.855	0.933	219.988	0.001	0.001	0.000	0.000	0.000	0.000
154	B	301	LEU	0	-0.005	0.017	224.321	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)