FMO DATABASE

FMODB ID: 1N4ZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-939616.437536
FMO2-HF: Nuclear repulsion	893062.376186
FMO2-HF: Total energy	-46554.06135
FMO2-MP2: Total energy	-46689.935011

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.
-71.017	-65.892	15.48	-9.088	-11.518	-0.111

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 : 0.909 / q_NPA : 0.944

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	-0.065	-0.017	3.663	0.790	2.272	-0.005	-0.716	-0.762	0.000
4	A	8	ALA	0	0.024	0.006	6.402	4.212	4.212	0.000	0.000	0.000	0.000
5	A	9	ARG	1	0.734	0.809	8.744	23.751	23.751	0.000	0.000	0.000	0.000
6	A	10	VAL	0	0.009	0.021	11.365	1.640	1.640	0.000	0.000	0.000	0.000
7	A	11	PRO	0	0.019	0.026	14.713	-0.348	-0.348	0.000	0.000	0.000	0.000
8	A	12	ILE	0	-0.047	-0.034	16.790	0.496	0.496	0.000	0.000	0.000	0.000
9	A	13	SER	0	-0.012	-0.023	19.804	-0.049	-0.049	0.000	0.000	0.000	0.000
10	A	14	VAL	0	-0.056	-0.012	22.037	0.068	0.068	0.000	0.000	0.000	0.000
11	A	15	ARG	1	0.945	0.955	24.145	12.609	12.609	0.000	0.000	0.000	0.000
12	A	16	TRP	0	0.040	0.025	27.486	-0.176	-0.176	0.000	0.000	0.000	0.000
13	A	17	ARG	1	0.934	0.955	29.913	10.253	10.253	0.000	0.000	0.000	0.000
14	A	18	ASP	-1	-0.771	-0.854	24.385	-12.779	-12.779	0.000	0.000	0.000	0.000
15	A	19	MET	0	0.002	0.031	25.988	-0.461	-0.461	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.837	-0.911	27.913	-10.862	-10.862	0.000	0.000	0.000	0.000
17	A	21	SER	0	0.020	-0.002	30.278	0.053	0.053	0.000	0.000	0.000	0.000
18	A	22	MET	0	-0.060	-0.026	29.404	0.166	0.166	0.000	0.000	0.000	0.000
19	A	23	GLY	0	-0.021	-0.004	30.794	0.010	0.010	0.000	0.000	0.000	0.000
20	A	24	HIS	0	0.015	0.000	25.266	-0.448	-0.448	0.000	0.000	0.000	0.000
21	A	25	VAL	0	-0.035	-0.020	21.941	0.287	0.287	0.000	0.000	0.000	0.000
22	A	26	ASN	0	-0.004	-0.007	23.505	-0.689	-0.689	0.000	0.000	0.000	0.000
23	A	27	ASN	0	0.049	0.009	21.021	-0.602	-0.602	0.000	0.000	0.000	0.000
24	A	28	ALA	0	0.033	0.023	20.171	-0.868	-0.868	0.000	0.000	0.000	0.000
25	A	29	LYS	1	0.844	0.916	21.040	12.611	12.611	0.000	0.000	0.000	0.000
26	A	30	TYR	0	0.028	0.008	16.136	-0.227	-0.227	0.000	0.000	0.000	0.000
27	A	31	ILE	0	0.029	0.017	16.654	-1.122	-1.122	0.000	0.000	0.000	0.000
28	A	32	SER	0	-0.006	-0.009	17.578	-0.214	-0.214	0.000	0.000	0.000	0.000
29	A	33	TYR	0	-0.032	-0.036	16.731	0.068	0.068	0.000	0.000	0.000	0.000
30	A	34	LEU	0	0.041	0.017	11.385	-0.693	-0.693	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.887	-0.918	14.691	-17.627	-17.627	0.000	0.000	0.000	0.000
32	A	36	GLU	-1	-0.794	-0.870	17.552	-14.860	-14.860	0.000	0.000	0.000	0.000
33	A	37	ALA	0	0.005	-0.004	13.335	-0.073	-0.073	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.841	0.902	12.656	19.499	19.499	0.000	0.000	0.000	0.000
35	A	39	VAL	0	0.008	0.002	14.833	0.084	0.084	0.000	0.000	0.000	0.000
36	A	40	ARG	1	0.801	0.865	16.944	14.860	14.860	0.000	0.000	0.000	0.000
37	A	41	TRP	0	-0.017	-0.007	9.122	-0.094	-0.094	0.000	0.000	0.000	0.000
38	A	42	MET	0	-0.049	-0.023	13.856	0.187	0.187	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.041	-0.017	15.552	0.631	0.631	0.000	0.000	0.000	0.000
40	A	44	GLY	0	-0.018	-0.010	15.823	0.628	0.628	0.000	0.000	0.000	0.000
41	A	45	VAL	0	-0.060	-0.010	13.276	0.095	0.095	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.886	-0.963	15.715	-12.674	-12.674	0.000	0.000	0.000	0.000
43	A	47	GLY	0	-0.054	-0.003	19.380	0.036	0.036	0.000	0.000	0.000	0.000
44	A	48	VAL	0	-0.015	-0.016	22.956	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.017	0.013	20.517	0.015	0.015	0.000	0.000	0.000	0.000
46	A	50	MET	0	-0.024	-0.023	22.493	0.226	0.226	0.000	0.000	0.000	0.000
47	A	51	THR	0	-0.019	-0.002	21.664	-0.076	-0.076	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.875	-0.950	24.713	-10.992	-10.992	0.000	0.000	0.000	0.000
49	A	53	ARG	1	0.948	0.992	25.159	10.109	10.109	0.000	0.000	0.000	0.000
50	A	54	ILE	0	-0.056	-0.031	20.028	-0.136	-0.136	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.055	0.021	20.733	-0.401	-0.401	0.000	0.000	0.000	0.000
52	A	56	PRO	0	-0.040	-0.011	16.806	-0.121	-0.121	0.000	0.000	0.000	0.000
53	A	57	VAL	0	0.049	0.018	18.808	0.493	0.493	0.000	0.000	0.000	0.000
54	A	58	VAL	0	-0.012	-0.019	16.361	-1.114	-1.114	0.000	0.000	0.000	0.000
55	A	59	ALA	0	-0.020	-0.007	16.752	0.896	0.896	0.000	0.000	0.000	0.000
56	A	60	ALA	0	0.001	-0.005	15.324	0.645	0.645	0.000	0.000	0.000	0.000
57	A	61	THR	0	0.012	-0.003	14.622	-1.056	-1.056	0.000	0.000	0.000	0.000
58	A	62	ASN	0	-0.052	-0.014	12.391	2.660	2.660	0.000	0.000	0.000	0.000
59	A	63	VAL	0	0.006	-0.001	12.407	-2.260	-2.260	0.000	0.000	0.000	0.000
60	A	64	ASN	0	-0.036	-0.010	11.645	2.743	2.743	0.000	0.000	0.000	0.000
61	A	65	TYR	0	-0.033	-0.024	14.650	-0.748	-0.748	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.797	0.881	12.485	23.584	23.584	0.000	0.000	0.000	0.000
63	A	67	ARG	1	0.955	0.989	17.278	16.003	16.003	0.000	0.000	0.000	0.000
64	A	68	PRO	0	0.015	0.017	19.761	-0.524	-0.524	0.000	0.000	0.000	0.000
65	A	69	LEU	0	0.028	0.024	19.331	-0.120	-0.120	0.000	0.000	0.000	0.000
66	A	70	VAL	0	0.033	0.013	22.504	0.373	0.373	0.000	0.000	0.000	0.000
67	A	71	TRP	0	0.026	0.009	25.478	-0.121	-0.121	0.000	0.000	0.000	0.000
68	A	72	PRO	0	-0.034	-0.013	27.261	0.270	0.270	0.000	0.000	0.000	0.000
69	A	73	ASN	0	-0.052	-0.046	22.817	-0.145	-0.145	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.781	-0.869	21.720	-13.588	-13.588	0.000	0.000	0.000	0.000
71	A	75	ILE	0	-0.020	-0.005	16.757	-0.327	-0.327	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.014	-0.005	12.911	0.349	0.349	0.000	0.000	0.000	0.000
73	A	77	VAL	0	-0.001	-0.004	11.477	-1.176	-1.176	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.801	-0.855	6.415	-38.587	-38.587	0.000	0.000	0.000	0.000
75	A	79	LEU	0	0.015	0.003	7.133	-1.051	-1.051	0.000	0.000	0.000	0.000
76	A	80	PHE	0	0.044	0.009	2.194	-19.739	-19.451	9.237	-3.744	-5.781	-0.052
77	A	81	VAL	0	0.051	0.030	3.252	3.558	5.066	0.050	-0.508	-1.050	-0.001
78	A	82	GLU	-1	-0.850	-0.902	1.925	-82.107	-80.386	6.199	-4.102	-3.818	-0.058
79	A	83	ARG	1	0.850	0.906	4.113	39.227	39.353	-0.001	-0.018	-0.107	0.000
80	A	84	LEU	0	0.033	0.019	7.335	-0.073	-0.073	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.034	0.017	9.907	0.641	0.641	0.000	0.000	0.000	0.000
82	A	86	SER	0	0.010	-0.001	13.638	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	87	SER	0	-0.001	-0.010	16.420	0.860	0.860	0.000	0.000	0.000	0.000
84	A	88	SER	0	-0.013	-0.002	14.051	0.247	0.247	0.000	0.000	0.000	0.000
85	A	89	VAL	0	0.034	0.019	8.650	-1.022	-1.022	0.000	0.000	0.000	0.000
86	A	90	THR	0	-0.043	-0.009	7.910	2.482	2.482	0.000	0.000	0.000	0.000
87	A	91	ILE	0	0.030	0.011	6.613	-6.725	-6.725	0.000	0.000	0.000	0.000
88	A	92	GLY	0	0.037	0.011	4.896	4.690	4.690	0.000	0.000	0.000	0.000
89	A	93	HIS	0	-0.023	-0.015	5.735	-2.575	-2.575	0.000	0.000	0.000	0.000
90	A	94	ARG	1	0.836	0.892	6.749	33.263	33.263	0.000	0.000	0.000	0.000
91	A	95	ILE	0	-0.031	-0.006	9.123	0.614	0.614	0.000	0.000	0.000	0.000
92	A	96	LEU	0	-0.009	-0.002	10.713	0.316	0.316	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.703	-0.818	14.560	-13.836	-13.836	0.000	0.000	0.000	0.000
94	A	98	GLN	0	-0.031	-0.029	17.499	-0.829	-0.829	0.000	0.000	0.000	0.000
95	A	99	LYS	1	0.783	0.867	19.041	13.611	13.611	0.000	0.000	0.000	0.000
96	A	100	ASP	-1	-0.839	-0.926	18.471	-15.713	-15.713	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.784	-0.859	12.553	-23.000	-23.000	0.000	0.000	0.000	0.000
98	A	102	GLY	0	0.002	0.006	13.722	-1.706	-1.706	0.000	0.000	0.000	0.000
99	A	103	VAL	0	-0.109	-0.053	15.826	0.054	0.054	0.000	0.000	0.000	0.000
100	A	104	LEU	0	-0.028	-0.013	10.744	-0.548	-0.548	0.000	0.000	0.000	0.000
101	A	105	TYR	0	-0.026	-0.040	14.554	0.808	0.808	0.000	0.000	0.000	0.000
102	A	106	SER	0	-0.046	-0.043	13.643	0.443	0.443	0.000	0.000	0.000	0.000
103	A	107	ASP	-1	-0.750	-0.854	8.799	-27.358	-27.358	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.046	0.024	8.457	3.094	3.094	0.000	0.000	0.000	0.000
105	A	109	ASN	0	-0.053	-0.034	7.679	-2.122	-2.122	0.000	0.000	0.000	0.000
106	A	110	VAL	0	0.016	0.012	9.354	3.258	3.258	0.000	0.000	0.000	0.000
107	A	111	VAL	0	-0.051	-0.008	11.053	-2.117	-2.117	0.000	0.000	0.000	0.000
108	A	112	VAL	0	0.017	0.007	12.630	1.894	1.894	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.004	-0.015	14.113	-1.079	-1.079	0.000	0.000	0.000	0.000
110	A	114	TRP	0	0.000	0.003	14.464	0.762	0.762	0.000	0.000	0.000	0.000
111	A	115	ILE	0	0.005	-0.018	19.458	0.305	0.305	0.000	0.000	0.000	0.000
112	A	116	ASP	-1	-0.868	-0.925	22.712	-11.926	-11.926	0.000	0.000	0.000	0.000
113	A	117	THR	0	-0.066	-0.020	25.357	0.704	0.704	0.000	0.000	0.000	0.000
114	A	118	GLN	0	0.000	-0.012	26.226	0.316	0.316	0.000	0.000	0.000	0.000
115	A	119	THR	0	-0.043	-0.011	21.250	-0.204	-0.204	0.000	0.000	0.000	0.000
116	A	120	GLY	0	0.033	0.016	21.696	0.458	0.458	0.000	0.000	0.000	0.000
117	A	121	LYS	1	0.878	0.948	15.596	16.478	16.478	0.000	0.000	0.000	0.000
118	A	122	SER	0	-0.002	0.021	18.056	-0.380	-0.380	0.000	0.000	0.000	0.000

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