FMO DATABASE

FMODB ID: 2N5YR

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	OptHSide
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	-856865.317585
FMO2-HF: Nuclear repulsion	793732.079891
FMO2-HF: Total energy	-63133.237694
FMO2-MP2: Total energy	-63319.375115

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.
-12.884	-9.386	10.463	-4.24	-9.722	-0.002

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 : 0.003 / q_NPA : 0.012

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	-0.007	-0.022	2.493	-10.254	-9.018	9.442	-3.702	-6.976	-0.001
4	B	151	LEU	0	-0.003	-0.006	2.300	-2.633	-0.896	1.021	-0.421	-2.337	-0.001
5	B	152	GLU	-1	-0.914	-0.949	4.227	-1.290	-0.765	0.000	-0.117	-0.409	0.000
6	B	153	ASP	-1	-0.793	-0.893	6.016	0.866	0.866	0.000	0.000	0.000	0.000
7	B	154	LYS	1	0.791	0.880	7.155	0.235	0.235	0.000	0.000	0.000	0.000
8	B	155	VAL	0	-0.011	-0.013	7.646	0.109	0.109	0.000	0.000	0.000	0.000
9	B	156	GLU	-1	-0.923	-0.959	9.926	-0.008	-0.008	0.000	0.000	0.000	0.000
10	B	157	GLU	-1	-0.839	-0.898	11.751	-0.093	-0.093	0.000	0.000	0.000	0.000
11	B	158	LEU	0	-0.038	-0.034	12.036	0.036	0.036	0.000	0.000	0.000	0.000
12	B	159	LEU	0	0.037	0.021	12.830	0.033	0.033	0.000	0.000	0.000	0.000
13	B	160	SER	0	0.009	0.018	15.770	0.034	0.034	0.000	0.000	0.000	0.000
14	B	161	LYS	1	0.936	0.958	17.557	0.133	0.133	0.000	0.000	0.000	0.000
15	B	162	ASN	0	-0.080	-0.058	18.067	0.003	0.003	0.000	0.000	0.000	0.000
16	B	163	TYR	0	0.078	0.046	19.876	0.016	0.016	0.000	0.000	0.000	0.000
17	B	164	HIS	0	0.008	0.008	21.758	0.014	0.014	0.000	0.000	0.000	0.000
18	B	165	LEU	0	-0.044	-0.019	21.675	0.008	0.008	0.000	0.000	0.000	0.000
19	B	166	GLU	-1	-0.893	-0.924	22.405	-0.107	-0.107	0.000	0.000	0.000	0.000
20	B	167	ASN	0	-0.051	-0.044	25.304	0.012	0.012	0.000	0.000	0.000	0.000
21	B	168	GLU	-1	-0.781	-0.860	27.741	-0.042	-0.042	0.000	0.000	0.000	0.000
22	B	169	VAL	0	-0.025	-0.015	28.161	0.005	0.005	0.000	0.000	0.000	0.000
23	B	170	ALA	0	-0.025	-0.012	30.058	0.005	0.005	0.000	0.000	0.000	0.000
24	B	171	ARG	1	0.838	0.885	31.943	0.046	0.046	0.000	0.000	0.000	0.000
25	B	172	LEU	0	-0.003	-0.013	32.372	0.004	0.004	0.000	0.000	0.000	0.000
26	B	173	LYS	1	0.944	0.980	31.869	0.055	0.055	0.000	0.000	0.000	0.000
27	B	174	LYS	1	0.836	0.914	36.381	0.033	0.033	0.000	0.000	0.000	0.000
28	B	175	LEU	0	-0.041	-0.027	37.205	0.002	0.002	0.000	0.000	0.000	0.000
29	B	176	LEU	0	-0.024	0.000	38.792	0.001	0.001	0.000	0.000	0.000	0.000
30	B	177	GLU	-1	-0.778	-0.866	40.486	-0.028	-0.028	0.000	0.000	0.000	0.000
31	B	178	ARG	1	0.911	0.947	42.423	0.025	0.025	0.000	0.000	0.000	0.000
32	B	179	ALA	0	-0.074	-0.033	43.748	0.002	0.002	0.000	0.000	0.000	0.000
33	B	180	GLU	-1	-0.890	-0.957	43.232	-0.029	-0.029	0.000	0.000	0.000	0.000
34	B	181	GLU	-1	-0.864	-0.924	46.548	-0.022	-0.022	0.000	0.000	0.000	0.000
35	B	182	ARG	1	0.899	0.941	48.418	0.023	0.023	0.000	0.000	0.000	0.000
36	B	183	ALA	0	-0.016	-0.004	49.462	0.001	0.001	0.000	0.000	0.000	0.000
37	B	184	GLU	-1	-0.857	-0.910	49.798	-0.021	-0.021	0.000	0.000	0.000	0.000
38	B	185	LEU	0	-0.031	-0.022	52.268	0.001	0.001	0.000	0.000	0.000	0.000
39	B	186	SER	0	-0.044	-0.029	54.058	0.001	0.001	0.000	0.000	0.000	0.000
40	B	187	GLU	-1	-0.977	-0.987	53.354	-0.020	-0.020	0.000	0.000	0.000	0.000
41	B	188	GLY	0	0.003	0.002	56.763	0.001	0.001	0.000	0.000	0.000	0.000
42	B	189	LYS	1	0.817	0.901	58.675	0.013	0.013	0.000	0.000	0.000	0.000
43	B	190	SER	0	-0.027	-0.027	58.975	0.001	0.001	0.000	0.000	0.000	0.000
44	B	191	ALA	0	0.028	0.017	61.122	0.000	0.000	0.000	0.000	0.000	0.000
45	B	192	GLU	-1	-0.854	-0.907	62.965	-0.012	-0.012	0.000	0.000	0.000	0.000
46	B	193	LEU	0	-0.055	-0.030	63.193	0.000	0.000	0.000	0.000	0.000	0.000
47	B	194	GLU	-1	-0.981	-0.982	64.938	-0.013	-0.013	0.000	0.000	0.000	0.000
48	B	195	GLU	-1	-0.937	-0.969	67.239	-0.011	-0.011	0.000	0.000	0.000	0.000
49	B	196	GLU	-1	-0.875	-0.949	67.791	-0.011	-0.011	0.000	0.000	0.000	0.000
50	B	197	LEU	0	0.010	0.004	69.920	0.000	0.000	0.000	0.000	0.000	0.000
51	B	198	LYS	1	0.947	0.986	71.584	0.011	0.011	0.000	0.000	0.000	0.000
52	B	199	THR	0	-0.018	-0.012	73.294	0.000	0.000	0.000	0.000	0.000	0.000
53	B	200	VAL	0	-0.021	-0.020	74.916	0.000	0.000	0.000	0.000	0.000	0.000
54	B	201	THR	0	-0.020	-0.015	74.935	0.000	0.000	0.000	0.000	0.000	0.000
55	B	202	ASN	0	-0.038	-0.026	77.511	0.000	0.000	0.000	0.000	0.000	0.000
56	B	203	ASN	0	-0.003	0.003	79.073	0.000	0.000	0.000	0.000	0.000	0.000
57	B	204	LEU	0	-0.013	0.011	79.888	0.000	0.000	0.000	0.000	0.000	0.000
58	B	205	LYS	1	0.917	0.931	79.972	0.009	0.009	0.000	0.000	0.000	0.000
59	B	206	SER	0	-0.047	-0.012	83.363	0.000	0.000	0.000	0.000	0.000	0.000
60	B	207	LEU	0	-0.016	-0.026	84.184	0.000	0.000	0.000	0.000	0.000	0.000
61	B	208	GLU	-1	-0.812	-0.891	83.230	-0.008	-0.008	0.000	0.000	0.000	0.000
62	B	209	ALA	0	0.046	0.023	87.720	0.000	0.000	0.000	0.000	0.000	0.000
63	B	210	GLN	0	-0.083	-0.048	89.705	0.000	0.000	0.000	0.000	0.000	0.000
64	B	211	ALA	0	0.019	0.004	90.542	0.000	0.000	0.000	0.000	0.000	0.000
65	B	212	GLU	-1	-0.866	-0.920	91.918	-0.007	-0.007	0.000	0.000	0.000	0.000
66	B	213	LYS	1	0.843	0.918	91.640	0.007	0.007	0.000	0.000	0.000	0.000
67	B	214	TYR	0	-0.063	-0.042	94.294	0.000	0.000	0.000	0.000	0.000	0.000
68	B	215	SER	0	0.089	0.052	95.871	0.000	0.000	0.000	0.000	0.000	0.000
69	B	216	GLN	0	0.018	0.021	97.849	0.000	0.000	0.000	0.000	0.000	0.000
70	B	217	LYS	1	0.827	0.910	99.921	0.006	0.006	0.000	0.000	0.000	0.000
71	B	218	GLU	-1	-0.968	-0.978	100.273	-0.006	-0.006	0.000	0.000	0.000	0.000
72	B	219	ASP	-1	-0.845	-0.925	101.695	-0.006	-0.006	0.000	0.000	0.000	0.000
73	B	220	LYS	1	0.740	0.858	104.198	0.005	0.005	0.000	0.000	0.000	0.000
74	B	221	TYR	0	-0.004	-0.013	103.721	0.000	0.000	0.000	0.000	0.000	0.000
75	B	222	GLU	-1	-0.846	-0.905	106.510	-0.005	-0.005	0.000	0.000	0.000	0.000
76	B	223	GLU	-1	-0.861	-0.936	108.303	-0.005	-0.005	0.000	0.000	0.000	0.000
77	B	224	GLU	-1	-0.851	-0.923	109.259	-0.005	-0.005	0.000	0.000	0.000	0.000
78	B	225	ILE	0	0.027	0.016	109.706	0.000	0.000	0.000	0.000	0.000	0.000
79	B	226	LYS	1	0.840	0.940	110.061	0.005	0.005	0.000	0.000	0.000	0.000
80	B	227	VAL	0	0.015	0.006	114.543	0.000	0.000	0.000	0.000	0.000	0.000
81	B	228	LEU	0	-0.030	-0.028	115.063	0.000	0.000	0.000	0.000	0.000	0.000
82	B	229	SER	0	-0.031	-0.022	116.212	0.000	0.000	0.000	0.000	0.000	0.000
83	B	230	ASP	-1	-0.871	-0.924	118.417	-0.004	-0.004	0.000	0.000	0.000	0.000
84	B	231	LYS	1	0.919	0.956	119.621	0.004	0.004	0.000	0.000	0.000	0.000
85	B	232	LEU	0	0.012	0.024	121.343	0.000	0.000	0.000	0.000	0.000	0.000
86	B	233	LYS	1	0.886	0.937	118.734	0.004	0.004	0.000	0.000	0.000	0.000
87	B	234	GLU	-1	-0.855	-0.892	124.796	-0.004	-0.004	0.000	0.000	0.000	0.000
88	B	235	ALA	0	-0.022	-0.024	126.407	0.000	0.000	0.000	0.000	0.000	0.000
89	B	236	GLU	-1	-0.867	-0.942	125.974	-0.003	-0.003	0.000	0.000	0.000	0.000
90	B	237	THR	0	-0.072	-0.039	128.522	0.000	0.000	0.000	0.000	0.000	0.000
91	B	238	ARG	1	0.779	0.860	130.113	0.004	0.004	0.000	0.000	0.000	0.000
92	B	239	ALA	0	0.014	0.020	131.751	0.000	0.000	0.000	0.000	0.000	0.000
93	B	240	GLU	-1	-0.701	-0.801	132.811	-0.003	-0.003	0.000	0.000	0.000	0.000
94	B	241	PHE	0	-0.024	-0.010	134.622	0.000	0.000	0.000	0.000	0.000	0.000
95	B	242	ALA	0	-0.014	-0.007	136.767	0.000	0.000	0.000	0.000	0.000	0.000
96	B	243	GLU	-1	-0.888	-0.946	135.190	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	244	ARG	1	0.761	0.834	136.568	0.003	0.003	0.000	0.000	0.000	0.000
98	B	245	SER	0	-0.086	-0.060	140.465	0.000	0.000	0.000	0.000	0.000	0.000
99	B	246	VAL	0	0.004	0.009	141.993	0.000	0.000	0.000	0.000	0.000	0.000
100	B	247	THR	0	0.030	0.024	141.986	0.000	0.000	0.000	0.000	0.000	0.000
101	B	248	LYS	1	0.868	0.926	143.703	0.003	0.003	0.000	0.000	0.000	0.000
102	B	249	LEU	0	-0.015	-0.011	146.082	0.000	0.000	0.000	0.000	0.000	0.000
103	B	250	GLU	-1	-0.895	-0.949	145.498	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	251	LYS	1	0.792	0.885	148.913	0.002	0.002	0.000	0.000	0.000	0.000
105	B	252	SER	0	0.006	-0.002	150.688	0.000	0.000	0.000	0.000	0.000	0.000
106	B	253	ILE	0	-0.033	-0.019	150.969	0.000	0.000	0.000	0.000	0.000	0.000
107	B	254	ASP	-1	-0.907	-0.950	153.188	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	255	ASP	-1	-0.806	-0.884	154.511	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	256	LEU	0	-0.064	-0.034	156.181	0.000	0.000	0.000	0.000	0.000	0.000
110	B	257	GLU	-1	-0.952	-0.973	157.131	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	258	ASP	-1	-0.940	-0.965	159.177	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	259	GLU	-1	-0.867	-0.929	161.074	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	260	LEU	0	-0.023	-0.013	161.617	0.000	0.000	0.000	0.000	0.000	0.000
114	B	261	TYR	0	-0.041	-0.015	163.910	0.000	0.000	0.000	0.000	0.000	0.000
115	B	262	ALA	0	0.051	0.018	165.330	0.000	0.000	0.000	0.000	0.000	0.000
116	B	263	GLN	0	-0.020	-0.014	167.013	0.000	0.000	0.000	0.000	0.000	0.000
117	B	264	LYS	1	0.935	0.959	165.199	0.002	0.002	0.000	0.000	0.000	0.000
118	B	265	LEU	0	-0.011	0.008	168.713	0.000	0.000	0.000	0.000	0.000	0.000
119	B	266	LYS	1	0.858	0.922	170.427	0.002	0.002	0.000	0.000	0.000	0.000
120	B	267	TYR	0	0.029	0.021	173.145	0.000	0.000	0.000	0.000	0.000	0.000
121	B	268	LYS	1	0.878	0.958	174.549	0.002	0.002	0.000	0.000	0.000	0.000
122	B	269	ALA	0	0.010	-0.003	176.044	0.000	0.000	0.000	0.000	0.000	0.000
123	B	270	ILE	0	0.052	0.025	177.614	0.000	0.000	0.000	0.000	0.000	0.000
124	B	271	SER	0	-0.017	-0.021	178.470	0.000	0.000	0.000	0.000	0.000	0.000
125	B	272	GLU	-1	-0.904	-0.942	179.947	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	273	GLU	-1	-0.913	-0.950	181.336	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	274	MET	0	-0.061	-0.027	183.654	0.000	0.000	0.000	0.000	0.000	0.000
128	B	275	LYS	1	0.877	0.922	181.776	0.002	0.002	0.000	0.000	0.000	0.000
129	B	276	GLN	0	0.011	0.011	186.352	0.000	0.000	0.000	0.000	0.000	0.000
130	B	277	LEU	0	-0.048	-0.019	187.969	0.000	0.000	0.000	0.000	0.000	0.000
131	B	278	GLU	-1	-0.906	-0.972	187.919	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	279	ASP	-1	-0.865	-0.920	191.242	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	280	LYS	1	0.747	0.856	192.915	0.001	0.001	0.000	0.000	0.000	0.000
134	B	281	VAL	0	-0.012	-0.020	193.296	0.000	0.000	0.000	0.000	0.000	0.000
135	B	282	GLU	-1	-0.923	-0.951	195.596	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	283	GLU	-1	-0.816	-0.887	197.461	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	284	LEU	0	-0.051	-0.044	197.141	0.000	0.000	0.000	0.000	0.000	0.000
138	B	285	LEU	0	0.024	0.017	197.942	0.000	0.000	0.000	0.000	0.000	0.000
139	B	286	SER	0	0.016	0.022	201.484	0.000	0.000	0.000	0.000	0.000	0.000
140	B	287	LYS	1	0.945	0.972	203.396	0.001	0.001	0.000	0.000	0.000	0.000
141	B	288	ASN	0	-0.076	-0.058	203.934	0.000	0.000	0.000	0.000	0.000	0.000
142	B	289	TYR	0	0.097	0.056	205.662	0.000	0.000	0.000	0.000	0.000	0.000
143	B	290	HIS	0	-0.049	-0.029	206.933	0.000	0.000	0.000	0.000	0.000	0.000
144	B	291	LEU	0	-0.046	-0.018	207.274	0.000	0.000	0.000	0.000	0.000	0.000
145	B	292	GLU	-1	-0.868	-0.923	207.547	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	293	ASN	0	-0.061	-0.041	210.982	0.000	0.000	0.000	0.000	0.000	0.000
147	B	294	GLU	-1	-0.797	-0.863	213.643	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	295	VAL	0	-0.026	-0.016	213.340	0.000	0.000	0.000	0.000	0.000	0.000
149	B	296	ALA	0	0.004	0.001	215.654	0.000	0.000	0.000	0.000	0.000	0.000
150	B	297	ARG	1	0.770	0.849	217.429	0.001	0.001	0.000	0.000	0.000	0.000
151	B	298	LEU	0	0.000	-0.008	218.049	0.000	0.000	0.000	0.000	0.000	0.000
152	B	299	LYS	1	0.922	0.958	216.713	0.001	0.001	0.000	0.000	0.000	0.000
153	B	300	LYS	1	0.876	0.966	220.068	0.001	0.001	0.000	0.000	0.000	0.000
154	B	301	LEU	0	-0.003	0.011	224.229	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)