FMO DATABASE

FMODB ID: QV74Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-717576.821364
FMO2-HF: Nuclear repulsion	678707.513363
FMO2-HF: Total energy	-38869.308001
FMO2-MP2: Total energy	-38982.160894

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.
-23.882	-20.923	3.234	-2.691	-3.503	0.009

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 : -0.925 / q_NPA : -0.968

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	0.077	0.042	3.848	5.822	7.836	-0.014	-0.963	-1.037	0.005
4	A	7	ASN	0	-0.001	0.007	6.197	-6.525	-6.525	0.000	0.000	0.000	0.000
5	A	8	LEU	0	0.087	0.032	9.324	-0.842	-0.842	0.000	0.000	0.000	0.000
6	A	9	LYS	1	1.027	1.001	12.068	-18.419	-18.419	0.000	0.000	0.000	0.000
7	A	10	GLN	0	-0.049	-0.023	9.791	-0.952	-0.952	0.000	0.000	0.000	0.000
8	A	11	HIS	0	-0.048	-0.041	7.181	2.807	2.807	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.032	0.008	11.838	-1.399	-1.399	0.000	0.000	0.000	0.000
10	A	13	ALA	0	-0.031	-0.020	15.435	-1.204	-1.204	0.000	0.000	0.000	0.000
11	A	14	ALA	0	-0.070	-0.028	13.894	-1.188	-1.188	0.000	0.000	0.000	0.000
12	A	15	ILE	0	0.041	0.028	14.812	-1.211	-1.211	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.834	0.899	17.269	-16.962	-16.962	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.882	-0.916	21.017	11.785	11.785	0.000	0.000	0.000	0.000
15	A	18	TYR	0	-0.038	-0.024	22.022	0.622	0.622	0.000	0.000	0.000	0.000
16	A	19	TRP	0	-0.063	-0.040	23.155	0.061	0.061	0.000	0.000	0.000	0.000
17	A	20	GLN	0	0.012	0.008	20.143	-0.336	-0.336	0.000	0.000	0.000	0.000
18	A	21	PRO	0	-0.031	-0.011	17.091	0.653	0.653	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.838	-0.903	9.966	28.992	28.992	0.000	0.000	0.000	0.000
20	A	23	ILE	0	-0.013	-0.013	12.137	0.307	0.307	0.000	0.000	0.000	0.000
21	A	24	ILE	0	-0.007	0.007	6.379	2.080	2.080	0.000	0.000	0.000	0.000
22	A	25	ASN	0	0.023	0.003	7.989	-1.890	-1.890	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.870	0.924	2.156	-54.468	-53.523	3.248	-1.728	-2.466	0.004
24	A	27	HIS	0	0.008	0.012	5.535	-3.556	-3.556	0.000	0.000	0.000	0.000
25	A	28	GLY	0	-0.003	0.001	8.877	-0.786	-0.786	0.000	0.000	0.000	0.000
26	A	29	PHE	0	-0.016	-0.002	9.991	-1.264	-1.264	0.000	0.000	0.000	0.000
27	A	30	GLN	0	0.041	0.038	10.004	1.795	1.795	0.000	0.000	0.000	0.000
28	A	31	PHE	0	-0.024	-0.025	8.090	-0.681	-0.681	0.000	0.000	0.000	0.000
29	A	32	HIS	0	-0.029	-0.021	11.542	0.460	0.460	0.000	0.000	0.000	0.000
30	A	33	LEU	0	0.017	0.011	10.581	-0.369	-0.369	0.000	0.000	0.000	0.000
31	A	34	VAL	0	0.044	0.029	14.798	-0.185	-0.185	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.920	0.981	18.509	-15.915	-15.915	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.035	-0.015	21.456	-0.283	-0.283	0.000	0.000	0.000	0.000
34	A	37	LEU	0	0.042	0.016	24.754	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	38	GLY	0	0.003	0.036	28.252	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.852	-0.964	29.732	9.591	9.591	0.000	0.000	0.000	0.000
37	A	40	TYR	0	-0.023	0.001	28.231	-0.091	-0.091	0.000	0.000	0.000	0.000
38	A	41	GLY	0	-0.022	-0.015	30.341	0.021	0.021	0.000	0.000	0.000	0.000
39	A	42	TRP	0	-0.017	-0.024	30.459	0.312	0.312	0.000	0.000	0.000	0.000
40	A	43	HIS	0	0.006	0.012	26.549	0.239	0.239	0.000	0.000	0.000	0.000
41	A	44	THR	0	-0.021	-0.017	27.473	-0.384	-0.384	0.000	0.000	0.000	0.000
42	A	45	HIS	0	0.010	0.022	22.916	0.502	0.502	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.081	0.028	24.896	-0.314	-0.314	0.000	0.000	0.000	0.000
44	A	47	TYR	0	0.021	0.017	20.021	-0.248	-0.248	0.000	0.000	0.000	0.000
45	A	48	SER	0	-0.075	-0.078	21.306	-0.218	-0.218	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.834	-0.891	21.952	12.100	12.100	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.880	0.958	19.311	-13.723	-13.723	0.000	0.000	0.000	0.000
48	A	51	VAL	0	0.004	0.019	17.119	-0.651	-0.651	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.030	-0.024	17.889	0.778	0.778	0.000	0.000	0.000	0.000
50	A	53	PHE	0	-0.002	-0.005	15.754	-0.244	-0.244	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.033	0.025	18.692	0.570	0.570	0.000	0.000	0.000	0.000
52	A	55	VAL	0	-0.077	-0.059	15.885	0.039	0.039	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.970	-1.000	19.226	14.409	14.409	0.000	0.000	0.000	0.000
54	A	57	GLY	0	0.088	0.084	22.069	-0.334	-0.334	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.855	-0.922	24.883	11.250	11.250	0.000	0.000	0.000	0.000
56	A	59	MET	0	-0.089	-0.063	22.610	0.085	0.085	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.005	-0.002	27.374	-0.236	-0.236	0.000	0.000	0.000	0.000
58	A	61	VAL	0	-0.027	-0.021	26.243	0.270	0.270	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.791	-0.859	29.251	9.046	9.046	0.000	0.000	0.000	0.000
60	A	63	PHE	0	0.030	-0.004	29.481	0.341	0.341	0.000	0.000	0.000	0.000
61	A	64	ALA	0	0.015	0.004	33.689	-0.206	-0.206	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.985	-0.983	36.344	8.134	8.134	0.000	0.000	0.000	0.000
63	A	66	GLY	0	0.000	-0.008	37.890	-0.143	-0.143	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.003	0.021	35.958	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.003	-0.034	33.432	0.226	0.226	0.000	0.000	0.000	0.000
66	A	69	MET	0	-0.048	-0.002	26.633	-0.112	-0.112	0.000	0.000	0.000	0.000
67	A	70	THR	0	0.000	-0.005	29.702	0.148	0.148	0.000	0.000	0.000	0.000
68	A	71	ILE	0	-0.052	-0.019	23.303	0.037	0.037	0.000	0.000	0.000	0.000
69	A	72	ARG	1	0.965	0.973	26.323	-10.070	-10.070	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.888	-0.951	23.254	13.279	13.279	0.000	0.000	0.000	0.000
71	A	74	GLY	0	-0.040	-0.014	21.681	-0.243	-0.243	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.946	-0.954	22.742	11.043	11.043	0.000	0.000	0.000	0.000
73	A	76	MET	0	-0.030	-0.038	17.265	0.715	0.715	0.000	0.000	0.000	0.000
74	A	77	ALA	0	0.000	0.013	22.005	-0.546	-0.546	0.000	0.000	0.000	0.000
75	A	78	VAL	0	0.019	-0.003	21.985	0.632	0.632	0.000	0.000	0.000	0.000
76	A	79	VAL	0	-0.047	-0.011	23.223	-0.601	-0.601	0.000	0.000	0.000	0.000
77	A	80	PRO	0	0.028	0.005	24.195	0.418	0.418	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.868	0.951	23.388	-12.028	-12.028	0.000	0.000	0.000	0.000
79	A	82	SER	0	-0.032	-0.050	26.178	-0.227	-0.227	0.000	0.000	0.000	0.000
80	A	83	VAL	0	0.005	0.035	28.837	-0.371	-0.371	0.000	0.000	0.000	0.000
81	A	84	SER	0	-0.012	-0.024	29.334	0.401	0.401	0.000	0.000	0.000	0.000
82	A	85	HIS	1	0.871	0.932	24.736	-11.567	-11.567	0.000	0.000	0.000	0.000
83	A	86	ARG	1	0.926	0.965	29.788	-9.048	-9.048	0.000	0.000	0.000	0.000
84	A	87	PRO	0	-0.040	0.013	25.258	-0.131	-0.131	0.000	0.000	0.000	0.000
85	A	88	ARG	1	0.919	0.926	27.568	-9.476	-9.476	0.000	0.000	0.000	0.000
86	A	89	SER	0	-0.038	-0.025	26.889	0.165	0.165	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.898	-0.934	29.046	8.930	8.930	0.000	0.000	0.000	0.000
88	A	91	ASN	0	-0.029	-0.047	30.248	-0.297	-0.297	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.003	0.026	26.918	0.043	0.043	0.000	0.000	0.000	0.000
90	A	93	CYS	0	-0.039	-0.004	23.099	0.224	0.224	0.000	0.000	0.000	0.000
91	A	94	SER	0	0.004	-0.003	18.532	0.171	0.171	0.000	0.000	0.000	0.000
92	A	95	LEU	0	0.014	0.000	18.421	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	96	VAL	0	-0.009	-0.002	12.648	0.905	0.905	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.015	-0.025	15.071	-1.015	-1.015	0.000	0.000	0.000	0.000
95	A	98	ILE	0	-0.016	0.003	12.606	1.134	1.134	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.842	-0.947	14.283	14.493	14.493	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.014	-0.017	14.495	0.837	0.837	0.000	0.000	0.000	0.000
98	A	101	SER	0	0.000	0.012	14.903	0.279	0.279	0.000	0.000	0.000	0.000

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