FMO DATABASE

FMODB ID: 4JRKN

Calculation Name: 2I45-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I45

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JXU4

Base Structure: X-ray

Registration Date: 2023-09-20

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	98
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-717188.5628
FMO2-HF: Nuclear repulsion	678317.3018
FMO2-HF: Total energy	-38871.261
FMO2-MP2: Total energy	-38983.975663

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:4:GLU)

Summations of interaction energy for fragment #1(A:4:GLU)

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.
-84.541	-90.113	25.933	-10.319	-10.042	0.103

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.856 / q_NPA : -0.926

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	A	6	ILE	0	0.071	0.034	3.874	1.301	3.262	-0.011	-0.753	-1.197	0.001
4	A	7	ASN	0	0.011	0.009	5.358	-9.248	-9.188	-0.001	-0.002	-0.056	0.000
5	A	8	LEU	0	0.074	0.030	8.034	-1.246	-1.246	0.000	0.000	0.000	0.000
6	A	9	LYS	1	0.926	0.958	10.975	-18.698	-18.698	0.000	0.000	0.000	0.000
7	A	10	GLN	0	-0.024	-0.006	9.473	-1.508	-1.508	0.000	0.000	0.000	0.000
8	A	11	HIS	0	-0.021	-0.035	6.563	4.001	4.001	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.022	0.005	11.085	-1.655	-1.655	0.000	0.000	0.000	0.000
10	A	13	ALA	0	-0.007	0.010	14.395	-1.653	-1.653	0.000	0.000	0.000	0.000
11	A	14	ALA	0	-0.031	-0.009	13.024	-1.401	-1.401	0.000	0.000	0.000	0.000
12	A	15	ILE	0	0.019	0.031	14.858	-1.423	-1.423	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.820	0.878	16.474	-18.343	-18.343	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.867	-0.914	20.126	12.519	12.519	0.000	0.000	0.000	0.000
15	A	18	TYR	0	-0.012	-0.017	20.998	0.614	0.614	0.000	0.000	0.000	0.000
16	A	19	TRP	0	-0.063	-0.045	22.334	0.078	0.078	0.000	0.000	0.000	0.000
17	A	20	GLN	0	-0.044	-0.019	19.237	-0.340	-0.340	0.000	0.000	0.000	0.000
18	A	21	PRO	0	-0.011	-0.012	16.216	0.700	0.700	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.825	-0.878	8.850	34.292	34.292	0.000	0.000	0.000	0.000
20	A	23	ILE	0	-0.034	-0.022	11.695	-0.165	-0.165	0.000	0.000	0.000	0.000
21	A	24	ILE	0	0.002	0.010	5.576	2.516	2.516	0.000	0.000	0.000	0.000
22	A	25	ASN	0	0.019	0.010	7.945	-2.879	-2.879	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.804	0.864	1.766	-110.752	-118.345	25.945	-9.564	-8.789	0.102
24	A	27	HIS	0	0.021	0.015	6.361	-4.775	-4.775	0.000	0.000	0.000	0.000
25	A	28	GLY	0	0.014	0.014	8.891	-0.505	-0.505	0.000	0.000	0.000	0.000
26	A	29	PHE	0	-0.002	0.006	9.987	-2.005	-2.005	0.000	0.000	0.000	0.000
27	A	30	GLN	0	-0.047	-0.031	10.327	1.280	1.280	0.000	0.000	0.000	0.000
28	A	31	PHE	0	0.005	0.005	8.468	-1.241	-1.241	0.000	0.000	0.000	0.000
29	A	32	HIS	0	0.006	0.002	11.625	0.968	0.968	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.011	-0.002	10.338	-0.685	-0.685	0.000	0.000	0.000	0.000
31	A	34	VAL	0	0.001	-0.001	14.045	-0.396	-0.396	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.867	0.946	17.633	-17.376	-17.376	0.000	0.000	0.000	0.000
33	A	36	LEU	0	0.004	0.000	20.793	-0.312	-0.312	0.000	0.000	0.000	0.000
34	A	37	LEU	0	0.016	0.004	24.182	-0.064	-0.064	0.000	0.000	0.000	0.000
35	A	38	GLY	0	0.026	0.035	27.758	-0.056	-0.056	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.847	-0.957	29.253	10.352	10.352	0.000	0.000	0.000	0.000
37	A	40	TYR	0	0.027	0.019	27.449	-0.074	-0.074	0.000	0.000	0.000	0.000
38	A	41	GLY	0	0.002	0.022	29.402	0.114	0.114	0.000	0.000	0.000	0.000
39	A	42	TRP	0	-0.034	-0.019	30.220	0.331	0.331	0.000	0.000	0.000	0.000
40	A	43	HIS	0	-0.027	-0.007	26.124	0.389	0.389	0.000	0.000	0.000	0.000
41	A	44	THR	0	-0.005	-0.016	27.289	-0.234	-0.234	0.000	0.000	0.000	0.000
42	A	45	HIS	0	0.046	0.021	22.927	0.257	0.257	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.086	0.043	24.637	0.176	0.176	0.000	0.000	0.000	0.000
44	A	47	TYR	0	-0.005	-0.003	20.115	-0.203	-0.203	0.000	0.000	0.000	0.000
45	A	48	SER	0	-0.023	-0.040	21.361	-0.382	-0.382	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.827	-0.889	22.145	13.041	13.041	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.749	0.894	19.339	-15.362	-15.362	0.000	0.000	0.000	0.000
48	A	51	VAL	0	-0.004	0.000	17.252	-0.860	-0.860	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.019	-0.010	18.434	0.800	0.800	0.000	0.000	0.000	0.000
50	A	53	PHE	0	0.012	-0.008	15.824	-0.336	-0.336	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.063	0.038	18.617	0.773	0.773	0.000	0.000	0.000	0.000
52	A	55	VAL	0	-0.050	-0.030	15.644	-0.090	-0.090	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.848	-0.906	18.704	17.081	17.081	0.000	0.000	0.000	0.000
54	A	57	GLY	0	0.040	0.030	21.219	-0.413	-0.413	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.754	-0.860	24.385	11.863	11.863	0.000	0.000	0.000	0.000
56	A	59	MET	0	-0.052	-0.011	22.373	0.024	0.024	0.000	0.000	0.000	0.000
57	A	60	ALA	0	0.009	0.011	27.334	-0.249	-0.249	0.000	0.000	0.000	0.000
58	A	61	VAL	0	-0.006	-0.015	26.308	0.348	0.348	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.736	-0.818	29.478	9.519	9.519	0.000	0.000	0.000	0.000
60	A	63	PHE	0	-0.006	-0.027	29.051	0.449	0.449	0.000	0.000	0.000	0.000
61	A	64	ALA	0	0.005	-0.005	33.953	-0.250	-0.250	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.922	-0.954	36.465	8.729	8.729	0.000	0.000	0.000	0.000
63	A	66	GLY	0	-0.018	-0.003	38.012	-0.250	-0.250	0.000	0.000	0.000	0.000
64	A	67	GLY	0	-0.009	0.008	36.096	-0.056	-0.056	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.067	-0.074	33.705	0.218	0.218	0.000	0.000	0.000	0.000
66	A	69	MET	0	-0.026	-0.004	26.825	-0.151	-0.151	0.000	0.000	0.000	0.000
67	A	70	THR	0	-0.020	-0.011	29.776	0.198	0.198	0.000	0.000	0.000	0.000
68	A	71	ILE	0	-0.036	-0.022	23.632	0.064	0.064	0.000	0.000	0.000	0.000
69	A	72	ARG	1	0.817	0.905	26.203	-11.042	-11.042	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.916	-0.958	22.794	13.830	13.830	0.000	0.000	0.000	0.000
71	A	74	GLY	0	-0.035	-0.013	21.374	-0.377	-0.377	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.865	-0.927	22.434	11.616	11.616	0.000	0.000	0.000	0.000
73	A	76	MET	0	-0.047	-0.044	17.399	0.797	0.797	0.000	0.000	0.000	0.000
74	A	77	ALA	0	0.000	0.011	22.417	-0.658	-0.658	0.000	0.000	0.000	0.000
75	A	78	VAL	0	0.001	-0.010	21.493	0.804	0.804	0.000	0.000	0.000	0.000
76	A	79	VAL	0	-0.005	0.001	23.314	-0.665	-0.665	0.000	0.000	0.000	0.000
77	A	80	PRO	0	0.018	0.008	24.196	0.508	0.508	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.843	0.907	24.330	-12.755	-12.755	0.000	0.000	0.000	0.000
79	A	82	SER	0	-0.030	-0.029	26.425	-0.292	-0.292	0.000	0.000	0.000	0.000
80	A	83	VAL	0	0.011	0.030	28.922	-0.416	-0.416	0.000	0.000	0.000	0.000
81	A	84	SER	0	-0.040	-0.020	29.728	0.436	0.436	0.000	0.000	0.000	0.000
82	A	85	HIS	1	0.875	0.928	25.159	-12.600	-12.600	0.000	0.000	0.000	0.000
83	A	86	ARG	1	0.837	0.909	29.580	-9.626	-9.626	0.000	0.000	0.000	0.000
84	A	87	PRO	0	-0.044	-0.005	25.119	-0.131	-0.131	0.000	0.000	0.000	0.000
85	A	88	ARG	1	0.824	0.856	27.543	-10.079	-10.079	0.000	0.000	0.000	0.000
86	A	89	SER	0	-0.013	-0.029	26.727	0.183	0.183	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.775	-0.860	28.837	9.912	9.912	0.000	0.000	0.000	0.000
88	A	91	ASN	0	-0.089	-0.049	29.971	-0.320	-0.320	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.013	0.020	26.344	0.022	0.022	0.000	0.000	0.000	0.000
90	A	93	CYS	0	-0.087	-0.037	22.772	0.177	0.177	0.000	0.000	0.000	0.000
91	A	94	SER	0	-0.008	-0.025	17.801	0.161	0.161	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.023	-0.009	18.351	-0.213	-0.213	0.000	0.000	0.000	0.000
93	A	96	VAL	0	0.002	-0.006	12.993	1.376	1.376	0.000	0.000	0.000	0.000
94	A	97	LEU	0	0.004	0.008	15.541	-1.314	-1.314	0.000	0.000	0.000	0.000
95	A	98	ILE	0	-0.030	-0.015	12.576	1.980	1.980	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.757	-0.885	14.360	16.010	16.010	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.011	-0.009	14.288	1.370	1.370	0.000	0.000	0.000	0.000
98	A	101	SER	0	-0.017	0.001	14.556	-0.594	-0.594	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)