FMO DATABASE

FMODB ID: YVYL2

Calculation Name: 2FUJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FUJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PBH4

Base Structure: X-ray

Registration Date: 2023-09-21

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	118
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-937869.906319
FMO2-HF: Nuclear repulsion	891316.886863
FMO2-HF: Total energy	-46553.019456
FMO2-MP2: Total energy	-46689.018614

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:5:LYS)

Summations of interaction energy for fragment #1(A:5:LYS)

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.
-41.15	-35.832	4.002	-3.549	-5.771	-0.035

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.980 / q_NPA : 0.974

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

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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	7	LEU	0	-0.050	-0.007	3.748	2.106	3.761	-0.009	-0.776	-0.870	0.000
4	A	8	ALA	0	0.026	-0.001	6.269	4.040	4.040	0.000	0.000	0.000	0.000
5	A	9	ARG	1	0.867	0.947	8.163	24.301	24.301	0.000	0.000	0.000	0.000
6	A	10	VAL	0	0.009	0.004	10.860	1.601	1.601	0.000	0.000	0.000	0.000
7	A	11	PRO	0	0.003	0.027	14.357	-0.365	-0.365	0.000	0.000	0.000	0.000
8	A	12	ILE	0	-0.027	-0.015	16.487	0.530	0.530	0.000	0.000	0.000	0.000
9	A	13	SER	0	0.013	0.009	19.653	0.005	0.005	0.000	0.000	0.000	0.000
10	A	14	VAL	0	-0.016	0.003	21.743	0.009	0.009	0.000	0.000	0.000	0.000
11	A	15	ARG	1	0.914	0.944	23.916	12.171	12.171	0.000	0.000	0.000	0.000
12	A	16	TRP	0	0.044	0.026	27.430	-0.133	-0.133	0.000	0.000	0.000	0.000
13	A	17	ARG	1	0.931	0.953	30.071	10.020	10.020	0.000	0.000	0.000	0.000
14	A	18	ASP	-1	-0.792	-0.882	24.550	-12.670	-12.670	0.000	0.000	0.000	0.000
15	A	19	MET	0	-0.034	0.011	26.552	-0.383	-0.383	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.806	-0.900	28.175	-10.806	-10.806	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.039	-0.037	30.363	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	22	MET	0	-0.050	-0.026	29.755	0.176	0.176	0.000	0.000	0.000	0.000
19	A	23	GLY	0	-0.025	-0.004	30.629	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	24	HIS	0	0.027	0.004	25.125	-0.513	-0.513	0.000	0.000	0.000	0.000
21	A	25	VAL	0	-0.051	-0.023	22.210	0.275	0.275	0.000	0.000	0.000	0.000
22	A	26	ASN	0	0.001	-0.002	23.938	-0.514	-0.514	0.000	0.000	0.000	0.000
23	A	27	ASN	0	0.048	0.008	21.735	-0.753	-0.753	0.000	0.000	0.000	0.000
24	A	28	ALA	0	0.018	0.005	21.085	-0.752	-0.752	0.000	0.000	0.000	0.000
25	A	29	LYS	1	0.937	0.973	22.187	12.522	12.522	0.000	0.000	0.000	0.000
26	A	30	TYR	0	0.025	0.011	16.598	-0.319	-0.319	0.000	0.000	0.000	0.000
27	A	31	ILE	0	0.018	0.011	17.389	-1.050	-1.050	0.000	0.000	0.000	0.000
28	A	32	SER	0	-0.006	-0.009	18.444	-0.212	-0.212	0.000	0.000	0.000	0.000
29	A	33	TYR	0	-0.042	-0.037	17.160	-0.110	-0.110	0.000	0.000	0.000	0.000
30	A	34	LEU	0	0.007	-0.004	12.331	-0.647	-0.647	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-1.018	-1.002	15.358	-15.421	-15.421	0.000	0.000	0.000	0.000
32	A	36	GLU	-1	-0.801	-0.893	18.038	-14.696	-14.696	0.000	0.000	0.000	0.000
33	A	37	ALA	0	-0.002	-0.007	13.605	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.954	0.974	13.189	19.205	19.205	0.000	0.000	0.000	0.000
35	A	39	VAL	0	0.040	0.009	14.812	-0.055	-0.055	0.000	0.000	0.000	0.000
36	A	40	ARG	1	0.864	0.917	17.094	14.683	14.683	0.000	0.000	0.000	0.000
37	A	41	TRP	0	-0.036	-0.012	8.853	-0.175	-0.175	0.000	0.000	0.000	0.000
38	A	42	MET	0	-0.083	-0.042	14.031	0.014	0.014	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.045	-0.006	15.399	0.739	0.739	0.000	0.000	0.000	0.000
40	A	44	GLY	0	-0.023	-0.008	15.502	0.532	0.532	0.000	0.000	0.000	0.000
41	A	45	VAL	0	-0.040	-0.019	13.505	0.575	0.575	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.903	-0.960	15.819	-13.100	-13.100	0.000	0.000	0.000	0.000
43	A	47	GLY	0	-0.034	0.002	19.532	0.180	0.180	0.000	0.000	0.000	0.000
44	A	48	VAL	0	-0.025	-0.012	22.053	-0.314	-0.314	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.038	0.020	20.754	-0.047	-0.047	0.000	0.000	0.000	0.000
46	A	50	MET	0	-0.017	-0.030	22.716	0.261	0.261	0.000	0.000	0.000	0.000
47	A	51	THR	0	-0.067	-0.031	22.185	-0.096	-0.096	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.885	-0.928	24.594	-10.578	-10.578	0.000	0.000	0.000	0.000
49	A	53	ARG	1	0.969	0.982	25.551	10.220	10.220	0.000	0.000	0.000	0.000
50	A	54	ILE	0	-0.033	-0.009	19.281	-0.223	-0.223	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.071	0.017	20.946	-0.405	-0.405	0.000	0.000	0.000	0.000
52	A	56	PRO	0	-0.052	-0.026	17.103	-0.111	-0.111	0.000	0.000	0.000	0.000
53	A	57	VAL	0	0.054	0.026	19.021	0.358	0.358	0.000	0.000	0.000	0.000
54	A	58	VAL	0	-0.029	-0.031	17.155	-0.854	-0.854	0.000	0.000	0.000	0.000
55	A	59	ALA	0	-0.016	-0.002	18.066	0.764	0.764	0.000	0.000	0.000	0.000
56	A	60	ALA	0	0.005	-0.007	16.981	0.610	0.610	0.000	0.000	0.000	0.000
57	A	61	THR	0	-0.008	0.002	15.847	-1.001	-1.001	0.000	0.000	0.000	0.000
58	A	62	ASN	0	-0.066	-0.024	13.730	2.486	2.486	0.000	0.000	0.000	0.000
59	A	63	VAL	0	0.021	0.002	13.497	-1.978	-1.978	0.000	0.000	0.000	0.000
60	A	64	ASN	0	-0.043	-0.010	12.355	2.604	2.604	0.000	0.000	0.000	0.000
61	A	65	TYR	0	0.004	-0.007	15.152	-0.795	-0.795	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.887	0.947	13.058	21.602	21.602	0.000	0.000	0.000	0.000
63	A	67	ARG	1	0.933	0.982	17.299	16.381	16.381	0.000	0.000	0.000	0.000
64	A	68	PRO	0	0.005	0.011	19.702	-0.552	-0.552	0.000	0.000	0.000	0.000
65	A	69	LEU	0	0.034	0.035	19.528	-0.083	-0.083	0.000	0.000	0.000	0.000
66	A	70	VAL	0	0.017	0.008	22.185	0.415	0.415	0.000	0.000	0.000	0.000
67	A	71	TRP	0	0.029	0.022	25.099	-0.165	-0.165	0.000	0.000	0.000	0.000
68	A	72	PRO	0	-0.039	-0.034	27.021	0.250	0.250	0.000	0.000	0.000	0.000
69	A	73	ASN	0	-0.005	-0.011	22.421	0.097	0.097	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.824	-0.903	21.647	-13.367	-13.367	0.000	0.000	0.000	0.000
71	A	75	ILE	0	-0.014	-0.016	16.504	-0.388	-0.388	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.008	-0.001	12.495	0.236	0.236	0.000	0.000	0.000	0.000
73	A	77	VAL	0	-0.026	-0.021	11.792	-1.334	-1.334	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.831	-0.886	6.126	-42.161	-42.161	0.000	0.000	0.000	0.000
75	A	79	LEU	0	0.006	-0.001	7.804	-1.399	-1.399	0.000	0.000	0.000	0.000
76	A	80	PHE	0	0.017	-0.002	2.177	-17.274	-15.410	3.959	-2.121	-3.702	-0.033
77	A	81	VAL	0	0.022	0.007	3.235	4.640	5.526	0.037	-0.261	-0.663	0.000
78	A	82	GLU	-1	-0.947	-0.970	3.589	-48.238	-47.325	0.015	-0.391	-0.536	-0.002
79	A	83	ARG	1	0.910	0.946	5.429	31.220	31.220	0.000	0.000	0.000	0.000
80	A	84	LEU	0	0.019	0.021	7.756	0.384	0.384	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.006	0.008	9.724	0.876	0.876	0.000	0.000	0.000	0.000
82	A	86	SER	0	-0.013	-0.014	13.507	-0.086	-0.086	0.000	0.000	0.000	0.000
83	A	87	SER	0	0.029	-0.009	16.228	0.225	0.225	0.000	0.000	0.000	0.000
84	A	88	SER	0	-0.017	-0.001	14.898	0.075	0.075	0.000	0.000	0.000	0.000
85	A	89	VAL	0	0.034	0.018	8.767	-0.956	-0.956	0.000	0.000	0.000	0.000
86	A	90	THR	0	-0.038	-0.011	9.419	1.953	1.953	0.000	0.000	0.000	0.000
87	A	91	ILE	0	-0.001	-0.007	7.792	-4.543	-4.543	0.000	0.000	0.000	0.000
88	A	92	GLY	0	0.050	0.031	5.943	3.688	3.688	0.000	0.000	0.000	0.000
89	A	93	HIS	0	-0.025	-0.026	6.871	-2.047	-2.047	0.000	0.000	0.000	0.000
90	A	94	ARG	1	0.842	0.897	6.181	36.579	36.579	0.000	0.000	0.000	0.000
91	A	95	ILE	0	-0.021	-0.003	9.050	0.372	0.372	0.000	0.000	0.000	0.000
92	A	96	LEU	0	0.005	-0.007	10.046	0.403	0.403	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.762	-0.857	13.968	-14.374	-14.374	0.000	0.000	0.000	0.000
94	A	98	GLN	0	-0.026	-0.027	17.051	-0.622	-0.622	0.000	0.000	0.000	0.000
95	A	99	LYS	1	0.835	0.918	18.503	13.338	13.338	0.000	0.000	0.000	0.000
96	A	100	ASP	-1	-0.828	-0.905	18.320	-16.074	-16.074	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.878	-0.943	12.918	-22.448	-22.448	0.000	0.000	0.000	0.000
98	A	102	GLY	0	-0.021	0.000	13.413	-1.820	-1.820	0.000	0.000	0.000	0.000
99	A	103	VAL	0	-0.099	-0.047	15.349	0.056	0.056	0.000	0.000	0.000	0.000
100	A	104	LEU	0	-0.036	-0.019	10.721	-0.608	-0.608	0.000	0.000	0.000	0.000
101	A	105	TYR	0	-0.050	-0.076	14.202	0.980	0.980	0.000	0.000	0.000	0.000
102	A	106	SER	0	-0.055	-0.041	13.672	0.663	0.663	0.000	0.000	0.000	0.000
103	A	107	ASP	-1	-0.777	-0.882	8.906	-27.805	-27.805	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.027	0.014	9.119	2.942	2.942	0.000	0.000	0.000	0.000
105	A	109	ASN	0	-0.024	-0.017	8.846	-1.415	-1.415	0.000	0.000	0.000	0.000
106	A	110	VAL	0	0.023	0.012	10.598	2.823	2.823	0.000	0.000	0.000	0.000
107	A	111	VAL	0	-0.043	-0.006	12.050	-1.848	-1.848	0.000	0.000	0.000	0.000
108	A	112	VAL	0	0.011	0.006	13.704	1.577	1.577	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.001	-0.007	15.080	-0.807	-0.807	0.000	0.000	0.000	0.000
110	A	114	TRP	0	-0.001	0.023	14.712	0.597	0.597	0.000	0.000	0.000	0.000
111	A	115	ILE	0	-0.010	0.012	19.448	0.235	0.235	0.000	0.000	0.000	0.000
112	A	116	ASP	-1	-0.902	-0.935	23.050	-11.460	-11.460	0.000	0.000	0.000	0.000
113	A	117	THR	0	-0.015	-0.011	25.681	0.607	0.607	0.000	0.000	0.000	0.000
114	A	118	GLN	0	-0.022	-0.023	26.577	0.133	0.133	0.000	0.000	0.000	0.000
115	A	119	THR	0	-0.070	-0.046	21.633	-0.089	-0.089	0.000	0.000	0.000	0.000
116	A	120	GLY	0	0.066	0.018	21.420	0.491	0.491	0.000	0.000	0.000	0.000
117	A	121	LYS	1	0.912	0.974	15.632	15.649	15.649	0.000	0.000	0.000	0.000
118	A	122	SER	0	0.011	0.017	18.227	-0.479	-0.479	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)