FMO DATABASE

FMODB ID: KG7Z3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-717891.297888
FMO2-HF: Nuclear repulsion	679020.816306
FMO2-HF: Total energy	-38870.481582
FMO2-MP2: Total energy	-38983.239373

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.
-70.015	-73.119	23.1	-9.973	-10.023	0.1

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 : -0.865 / q_NPA : -0.935

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	0.074	0.040	3.833	9.004	10.984	0.002	-0.841	-1.141	0.003
4	A	7	ASN	0	-0.021	-0.009	6.305	-8.066	-8.066	0.000	0.000	0.000	0.000
5	A	8	LEU	0	0.096	0.041	8.730	-0.576	-0.576	0.000	0.000	0.000	0.000
6	A	9	LYS	1	1.015	0.999	11.832	-18.537	-18.537	0.000	0.000	0.000	0.000
7	A	10	GLN	0	-0.046	-0.019	9.605	-1.367	-1.367	0.000	0.000	0.000	0.000
8	A	11	HIS	0	-0.020	-0.020	6.284	3.749	3.749	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.052	0.020	11.155	-1.552	-1.552	0.000	0.000	0.000	0.000
10	A	13	ALA	0	-0.017	-0.004	14.659	-1.398	-1.398	0.000	0.000	0.000	0.000
11	A	14	ALA	0	-0.065	-0.029	13.293	-1.383	-1.383	0.000	0.000	0.000	0.000
12	A	15	ILE	0	0.054	0.039	14.851	-1.321	-1.321	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.833	0.907	16.486	-17.876	-17.876	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.872	-0.914	20.206	12.316	12.316	0.000	0.000	0.000	0.000
15	A	18	TYR	0	-0.040	-0.030	21.011	0.566	0.566	0.000	0.000	0.000	0.000
16	A	19	TRP	0	-0.057	-0.043	22.328	0.089	0.089	0.000	0.000	0.000	0.000
17	A	20	GLN	0	-0.011	-0.003	19.159	-0.408	-0.408	0.000	0.000	0.000	0.000
18	A	21	PRO	0	-0.020	-0.014	16.640	0.739	0.739	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.834	-0.897	8.933	33.030	33.030	0.000	0.000	0.000	0.000
20	A	23	ILE	0	-0.038	-0.022	11.981	0.474	0.474	0.000	0.000	0.000	0.000
21	A	24	ILE	0	0.007	0.010	5.907	2.675	2.675	0.000	0.000	0.000	0.000
22	A	25	ASN	0	0.018	0.002	7.732	-3.213	-3.213	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.810	0.877	1.788	-104.680	-109.764	23.098	-9.132	-8.882	0.097
24	A	27	HIS	0	0.003	0.008	5.782	-4.646	-4.646	0.000	0.000	0.000	0.000
25	A	28	GLY	0	-0.001	0.002	9.094	-0.868	-0.868	0.000	0.000	0.000	0.000
26	A	29	PHE	0	-0.019	-0.002	9.648	-1.500	-1.500	0.000	0.000	0.000	0.000
27	A	30	GLN	0	-0.011	0.015	9.666	1.634	1.634	0.000	0.000	0.000	0.000
28	A	31	PHE	0	-0.007	-0.018	7.960	-1.114	-1.114	0.000	0.000	0.000	0.000
29	A	32	HIS	0	-0.016	-0.016	11.490	0.641	0.641	0.000	0.000	0.000	0.000
30	A	33	LEU	0	0.020	0.014	10.663	-0.525	-0.525	0.000	0.000	0.000	0.000
31	A	34	VAL	0	0.013	0.011	14.360	-0.199	-0.199	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.878	0.952	17.867	-17.285	-17.285	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.018	-0.015	20.752	-0.296	-0.296	0.000	0.000	0.000	0.000
34	A	37	LEU	0	0.029	0.010	24.186	-0.078	-0.078	0.000	0.000	0.000	0.000
35	A	38	GLY	0	0.008	0.041	27.591	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.815	-0.943	29.299	9.996	9.996	0.000	0.000	0.000	0.000
37	A	40	TYR	0	-0.025	-0.001	27.702	-0.109	-0.109	0.000	0.000	0.000	0.000
38	A	41	GLY	0	0.019	0.019	29.856	0.052	0.052	0.000	0.000	0.000	0.000
39	A	42	TRP	0	-0.029	-0.025	30.293	0.357	0.357	0.000	0.000	0.000	0.000
40	A	43	HIS	0	-0.029	-0.004	26.432	0.361	0.361	0.000	0.000	0.000	0.000
41	A	44	THR	0	-0.015	-0.014	27.395	-0.383	-0.383	0.000	0.000	0.000	0.000
42	A	45	HIS	0	0.063	0.047	22.697	0.472	0.472	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.089	0.038	24.686	-0.328	-0.328	0.000	0.000	0.000	0.000
44	A	47	TYR	0	-0.006	-0.009	20.022	-0.244	-0.244	0.000	0.000	0.000	0.000
45	A	48	SER	0	-0.033	-0.040	21.151	-0.364	-0.364	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.869	-0.909	21.686	12.854	12.854	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.774	0.897	19.102	-15.009	-15.009	0.000	0.000	0.000	0.000
48	A	51	VAL	0	0.017	0.019	16.938	-0.768	-0.768	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.028	-0.012	17.814	0.930	0.930	0.000	0.000	0.000	0.000
50	A	53	PHE	0	0.004	-0.010	15.930	-0.376	-0.376	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.045	0.028	18.820	0.683	0.683	0.000	0.000	0.000	0.000
52	A	55	VAL	0	-0.070	-0.052	15.980	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.900	-0.934	19.394	15.563	15.563	0.000	0.000	0.000	0.000
54	A	57	GLY	0	0.064	0.053	21.931	-0.422	-0.422	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.777	-0.879	24.959	11.520	11.520	0.000	0.000	0.000	0.000
56	A	59	MET	0	-0.065	-0.046	22.682	0.182	0.182	0.000	0.000	0.000	0.000
57	A	60	ALA	0	0.007	0.013	27.533	-0.238	-0.238	0.000	0.000	0.000	0.000
58	A	61	VAL	0	-0.023	-0.024	25.994	0.309	0.309	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.783	-0.853	29.271	9.367	9.367	0.000	0.000	0.000	0.000
60	A	63	PHE	0	0.030	-0.003	28.974	0.398	0.398	0.000	0.000	0.000	0.000
61	A	64	ALA	0	0.022	0.007	33.624	-0.228	-0.228	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.980	-0.981	36.265	8.503	8.503	0.000	0.000	0.000	0.000
63	A	66	GLY	0	-0.003	-0.010	37.801	-0.162	-0.162	0.000	0.000	0.000	0.000
64	A	67	GLY	0	-0.005	0.018	35.871	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.037	-0.049	33.407	0.246	0.246	0.000	0.000	0.000	0.000
66	A	69	MET	0	-0.021	0.000	26.565	-0.131	-0.131	0.000	0.000	0.000	0.000
67	A	70	THR	0	-0.009	-0.009	29.638	0.184	0.184	0.000	0.000	0.000	0.000
68	A	71	ILE	0	-0.054	-0.020	23.410	0.063	0.063	0.000	0.000	0.000	0.000
69	A	72	ARG	1	0.882	0.920	26.453	-10.579	-10.579	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.911	-0.965	23.568	13.583	13.583	0.000	0.000	0.000	0.000
71	A	74	GLY	0	-0.033	-0.010	21.677	-0.308	-0.308	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.925	-0.936	22.742	11.332	11.332	0.000	0.000	0.000	0.000
73	A	76	MET	0	-0.035	-0.043	17.246	0.802	0.802	0.000	0.000	0.000	0.000
74	A	77	ALA	0	-0.006	0.011	21.999	-0.606	-0.606	0.000	0.000	0.000	0.000
75	A	78	VAL	0	0.013	-0.007	21.285	0.717	0.717	0.000	0.000	0.000	0.000
76	A	79	VAL	0	-0.023	-0.001	23.066	-0.655	-0.655	0.000	0.000	0.000	0.000
77	A	80	PRO	0	0.010	0.002	23.997	0.469	0.469	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.837	0.920	24.129	-12.399	-12.399	0.000	0.000	0.000	0.000
79	A	82	SER	0	-0.002	-0.024	25.911	-0.273	-0.273	0.000	0.000	0.000	0.000
80	A	83	VAL	0	-0.019	0.020	28.632	-0.418	-0.418	0.000	0.000	0.000	0.000
81	A	84	SER	0	-0.019	-0.028	29.193	0.462	0.462	0.000	0.000	0.000	0.000
82	A	85	HIS	1	0.862	0.924	24.792	-12.317	-12.317	0.000	0.000	0.000	0.000
83	A	86	ARG	1	0.875	0.913	29.796	-9.470	-9.470	0.000	0.000	0.000	0.000
84	A	87	PRO	0	-0.047	0.010	25.267	-0.131	-0.131	0.000	0.000	0.000	0.000
85	A	88	ARG	1	0.863	0.900	27.618	-9.808	-9.808	0.000	0.000	0.000	0.000
86	A	89	SER	0	-0.039	-0.037	26.648	0.180	0.180	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.821	-0.895	28.800	9.524	9.524	0.000	0.000	0.000	0.000
88	A	91	ASN	0	-0.044	-0.046	29.900	-0.301	-0.301	0.000	0.000	0.000	0.000
89	A	92	GLY	0	-0.004	0.024	26.323	0.034	0.034	0.000	0.000	0.000	0.000
90	A	93	CYS	0	-0.047	-0.008	23.323	0.201	0.201	0.000	0.000	0.000	0.000
91	A	94	SER	0	-0.030	-0.038	18.021	0.323	0.323	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.020	-0.005	18.618	-0.063	-0.063	0.000	0.000	0.000	0.000
93	A	96	VAL	0	-0.002	-0.008	12.842	1.112	1.112	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.009	-0.019	15.121	-1.183	-1.183	0.000	0.000	0.000	0.000
95	A	98	ILE	0	-0.009	0.008	12.223	1.453	1.453	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.773	-0.900	14.066	15.469	15.469	0.000	0.000	0.000	0.000
97	A	100	LEU	0	0.003	-0.008	14.173	1.003	1.003	0.000	0.000	0.000	0.000
98	A	101	SER	0	-0.002	0.011	14.678	0.602	0.602	0.000	0.000	0.000	0.000

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