FMO DATABASE

FMODB ID: 94QR2

Calculation Name: 2IJ0-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IJ0

Chain ID: E

ChEMBL ID:

UniProt ID: P06886

Base Structure: X-ray

Registration Date: 2023-06-26

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	117
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-922850.389262
FMO2-HF: Nuclear repulsion	877249.004757
FMO2-HF: Total energy	-45601.384505
FMO2-MP2: Total energy	-45731.864626

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(E:1:GLY)

Summations of interaction energy for fragment #1(E:1:GLY)

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.
-8.259	-4.23	2.026	-3.345	-2.71	-0.029

Interaction energy analysis for fragmet #1(E:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.014

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	E	3	VAL	0	-0.017	-0.002	3.907	1.661	2.479	-0.005	-0.416	-0.397	0.000
4	E	4	VAL	0	0.017	-0.013	5.801	-0.121	-0.121	0.000	0.000	0.000	0.000
5	E	5	SER	0	-0.034	-0.025	9.510	0.229	0.229	0.000	0.000	0.000	0.000
6	E	6	GLN	0	0.017	-0.025	12.288	-0.012	-0.012	0.000	0.000	0.000	0.000
7	E	7	HIS	0	-0.020	0.021	16.037	0.028	0.028	0.000	0.000	0.000	0.000
8	E	8	PRO	0	0.044	0.033	19.056	-0.008	-0.008	0.000	0.000	0.000	0.000
9	E	9	SER	0	0.045	0.025	20.050	-0.008	-0.008	0.000	0.000	0.000	0.000
10	E	10	MET	0	0.001	-0.012	21.376	0.008	0.008	0.000	0.000	0.000	0.000
11	E	11	VAL	0	-0.011	0.001	25.013	-0.002	-0.002	0.000	0.000	0.000	0.000
12	E	12	ILE	0	0.032	0.015	27.816	0.003	0.003	0.000	0.000	0.000	0.000
13	E	13	VAL	0	-0.004	0.007	30.691	-0.001	-0.001	0.000	0.000	0.000	0.000
14	E	14	LYS	1	0.974	0.978	33.530	0.050	0.050	0.000	0.000	0.000	0.000
15	E	15	SER	0	0.051	-0.004	36.399	-0.004	-0.004	0.000	0.000	0.000	0.000
16	E	16	GLY	0	-0.020	-0.005	37.921	0.001	0.001	0.000	0.000	0.000	0.000
17	E	17	THR	0	-0.017	0.006	33.415	-0.003	-0.003	0.000	0.000	0.000	0.000
18	E	18	SER	0	-0.015	-0.009	31.802	0.000	0.000	0.000	0.000	0.000	0.000
19	E	19	VAL	0	-0.033	-0.008	27.281	-0.001	-0.001	0.000	0.000	0.000	0.000
20	E	20	LYS	1	0.872	0.936	23.109	0.193	0.193	0.000	0.000	0.000	0.000
21	E	21	ILE	0	-0.007	0.014	21.018	0.002	0.002	0.000	0.000	0.000	0.000
22	E	22	GLU	-1	-0.839	-0.909	18.330	-0.281	-0.281	0.000	0.000	0.000	0.000
23	E	23	CYS	0	-0.003	0.013	14.746	-0.012	-0.012	0.000	0.000	0.000	0.000
24	E	24	ARG	1	0.846	0.918	12.627	0.382	0.382	0.000	0.000	0.000	0.000
25	E	25	SER	0	0.074	0.033	7.414	0.007	0.007	0.000	0.000	0.000	0.000
26	E	26	LEU	0	-0.043	-0.004	4.907	0.130	0.130	0.000	0.000	0.000	0.000
27	E	27	ASP	-1	-0.843	-0.904	2.598	-10.302	-7.249	2.032	-2.811	-2.274	-0.029
28	E	27	THR	0	0.051	-0.024	4.557	-0.438	-0.502	-0.001	-0.012	0.077	0.000
29	E	28	ASN	0	-0.105	-0.032	6.864	0.189	0.189	0.000	0.000	0.000	0.000
30	E	29	ILE	0	-0.025	-0.010	6.791	0.105	0.105	0.000	0.000	0.000	0.000
31	E	30	HIS	0	0.060	0.048	10.014	0.099	0.099	0.000	0.000	0.000	0.000
32	E	31	THR	0	-0.016	-0.012	13.046	0.103	0.103	0.000	0.000	0.000	0.000
33	E	32	MET	0	-0.043	0.006	11.993	-0.059	-0.059	0.000	0.000	0.000	0.000
34	E	33	PHE	0	0.014	0.001	15.200	0.065	0.065	0.000	0.000	0.000	0.000
35	E	34	TRP	0	-0.006	-0.016	17.398	-0.013	-0.013	0.000	0.000	0.000	0.000
36	E	35	TYR	0	-0.007	-0.031	17.587	0.036	0.036	0.000	0.000	0.000	0.000
37	E	36	ARG	1	0.964	0.979	21.899	0.080	0.080	0.000	0.000	0.000	0.000
38	E	37	GLN	0	-0.026	-0.004	24.515	0.006	0.006	0.000	0.000	0.000	0.000
39	E	38	PHE	0	0.032	0.014	26.424	-0.002	-0.002	0.000	0.000	0.000	0.000
40	E	39	PRO	0	0.042	0.010	29.682	0.006	0.006	0.000	0.000	0.000	0.000
41	E	40	LYS	1	0.910	0.948	31.532	0.012	0.012	0.000	0.000	0.000	0.000
42	E	41	GLN	0	-0.020	-0.001	30.970	0.002	0.002	0.000	0.000	0.000	0.000
43	E	42	SER	0	0.044	0.016	27.755	0.003	0.003	0.000	0.000	0.000	0.000
44	E	43	LEU	0	-0.015	-0.002	20.211	-0.004	-0.004	0.000	0.000	0.000	0.000
45	E	44	MET	0	-0.020	-0.007	24.868	0.004	0.004	0.000	0.000	0.000	0.000
46	E	45	LEU	0	0.011	0.027	20.574	-0.010	-0.010	0.000	0.000	0.000	0.000
47	E	46	MET	0	-0.055	-0.023	23.346	0.015	0.015	0.000	0.000	0.000	0.000
48	E	47	ALA	0	0.033	0.007	22.999	0.007	0.007	0.000	0.000	0.000	0.000
49	E	48	THR	0	-0.009	0.010	19.695	-0.032	-0.032	0.000	0.000	0.000	0.000
50	E	49	SER	0	0.074	0.033	18.574	0.034	0.034	0.000	0.000	0.000	0.000
51	E	50	HIS	0	-0.019	-0.007	17.700	-0.019	-0.019	0.000	0.000	0.000	0.000
52	E	51	GLN	0	0.026	-0.006	14.851	0.006	0.006	0.000	0.000	0.000	0.000
53	E	52	GLY	0	-0.013	0.009	17.455	-0.006	-0.006	0.000	0.000	0.000	0.000
54	E	52	PHE	0	-0.055	-0.023	20.813	0.029	0.029	0.000	0.000	0.000	0.000
55	E	53	ASN	0	-0.031	-0.006	22.557	-0.016	-0.016	0.000	0.000	0.000	0.000
56	E	54	ALA	0	0.020	0.005	22.666	-0.003	-0.003	0.000	0.000	0.000	0.000
57	E	55	ILE	0	-0.020	-0.012	23.669	0.019	0.019	0.000	0.000	0.000	0.000
58	E	56	TYR	0	-0.075	-0.069	24.892	-0.010	-0.010	0.000	0.000	0.000	0.000
59	E	57	GLU	-1	-0.874	-0.932	25.483	-0.102	-0.102	0.000	0.000	0.000	0.000
60	E	58	GLN	0	0.019	-0.005	28.275	0.003	0.003	0.000	0.000	0.000	0.000
61	E	59	GLY	0	-0.037	-0.017	31.470	0.002	0.002	0.000	0.000	0.000	0.000
62	E	60	VAL	0	-0.071	-0.018	27.640	0.000	0.000	0.000	0.000	0.000	0.000
63	E	61	VAL	0	0.016	0.010	30.924	-0.001	-0.001	0.000	0.000	0.000	0.000
64	E	62	LYS	1	0.940	0.951	29.556	0.096	0.096	0.000	0.000	0.000	0.000
65	E	63	ASP	-1	-0.858	-0.935	30.177	-0.098	-0.098	0.000	0.000	0.000	0.000
66	E	64	LYS	1	0.790	0.923	32.198	0.080	0.080	0.000	0.000	0.000	0.000
67	E	65	PHE	0	0.019	-0.009	27.192	-0.001	-0.001	0.000	0.000	0.000	0.000
68	E	66	LEU	0	0.025	0.044	27.535	-0.008	-0.008	0.000	0.000	0.000	0.000
69	E	67	ILE	0	0.009	-0.001	21.572	-0.008	-0.008	0.000	0.000	0.000	0.000
70	E	68	ASN	0	-0.036	-0.021	22.908	-0.005	-0.005	0.000	0.000	0.000	0.000
71	E	69	HIS	0	0.018	0.015	14.852	0.029	0.029	0.000	0.000	0.000	0.000
72	E	70	ALA	0	0.029	0.016	19.528	-0.012	-0.012	0.000	0.000	0.000	0.000
73	E	71	SER	0	-0.022	-0.004	16.352	-0.008	-0.008	0.000	0.000	0.000	0.000
74	E	72	PRO	0	0.089	0.023	13.715	0.001	0.001	0.000	0.000	0.000	0.000
75	E	73	THR	0	0.000	0.013	10.733	-0.015	-0.015	0.000	0.000	0.000	0.000
76	E	74	LEU	0	-0.078	-0.043	12.938	-0.025	-0.025	0.000	0.000	0.000	0.000
77	E	75	SER	0	0.069	0.050	16.034	0.044	0.044	0.000	0.000	0.000	0.000
78	E	76	THR	0	-0.078	-0.056	17.997	0.010	0.010	0.000	0.000	0.000	0.000
79	E	77	LEU	0	0.047	0.026	21.207	0.008	0.008	0.000	0.000	0.000	0.000
80	E	78	THR	0	-0.001	-0.030	23.600	0.009	0.009	0.000	0.000	0.000	0.000
81	E	79	VAL	0	-0.016	0.016	27.077	0.003	0.003	0.000	0.000	0.000	0.000
82	E	80	THR	0	-0.007	-0.021	29.665	0.006	0.006	0.000	0.000	0.000	0.000
83	E	81	SER	0	0.035	0.004	32.965	0.004	0.004	0.000	0.000	0.000	0.000
84	E	82	ALA	0	-0.051	-0.015	33.257	0.003	0.003	0.000	0.000	0.000	0.000
85	E	83	HIS	0	0.089	0.048	34.845	0.004	0.004	0.000	0.000	0.000	0.000
86	E	84	PRO	0	0.012	0.005	35.109	-0.003	-0.003	0.000	0.000	0.000	0.000
87	E	85	GLU	-1	-0.932	-0.953	35.124	-0.050	-0.050	0.000	0.000	0.000	0.000
88	E	86	ASP	-1	-0.789	-0.880	31.157	-0.077	-0.077	0.000	0.000	0.000	0.000
89	E	87	SER	0	-0.025	-0.022	30.189	-0.008	-0.008	0.000	0.000	0.000	0.000
90	E	88	GLY	0	-0.003	-0.005	28.448	0.005	0.005	0.000	0.000	0.000	0.000
91	E	89	PHE	0	-0.034	0.008	20.277	-0.008	-0.008	0.000	0.000	0.000	0.000
92	E	90	TYR	0	-0.034	-0.053	22.625	-0.003	-0.003	0.000	0.000	0.000	0.000
93	E	91	VAL	0	-0.011	-0.007	17.643	-0.009	-0.009	0.000	0.000	0.000	0.000
94	E	93	SER	0	-0.003	-0.029	13.119	0.018	0.018	0.000	0.000	0.000	0.000
95	E	94	ALA	0	0.022	0.025	9.562	0.016	0.016	0.000	0.000	0.000	0.000
96	E	95	LEU	0	0.005	0.012	10.345	0.044	0.044	0.000	0.000	0.000	0.000
97	E	96	ALA	0	-0.007	-0.007	7.161	-0.124	-0.124	0.000	0.000	0.000	0.000
98	E	97	GLY	0	0.011	0.042	9.237	0.141	0.141	0.000	0.000	0.000	0.000
99	E	98	SER	0	-0.050	-0.043	10.922	-0.019	-0.019	0.000	0.000	0.000	0.000
100	E	99	GLY	0	0.064	0.017	14.413	-0.007	-0.007	0.000	0.000	0.000	0.000
101	E	100	SER	0	-0.032	-0.031	15.721	0.006	0.006	0.000	0.000	0.000	0.000
102	E	101	SER	0	0.001	0.008	17.494	-0.021	-0.021	0.000	0.000	0.000	0.000
103	E	102	THR	0	-0.045	-0.032	16.776	0.006	0.006	0.000	0.000	0.000	0.000
104	E	103	ASP	-1	-0.830	-0.931	11.593	-0.294	-0.294	0.000	0.000	0.000	0.000
105	E	105	THR	0	-0.035	0.004	9.021	0.019	0.019	0.000	0.000	0.000	0.000
106	E	106	GLN	0	0.070	0.058	10.557	-0.124	-0.124	0.000	0.000	0.000	0.000
107	E	107	TYR	0	-0.043	-0.012	3.718	0.079	0.301	0.000	-0.106	-0.116	0.000
108	E	108	PHE	0	0.010	-0.014	9.886	-0.095	-0.095	0.000	0.000	0.000	0.000
109	E	109	GLY	0	0.022	0.032	11.545	-0.024	-0.024	0.000	0.000	0.000	0.000
110	E	110	PRO	0	-0.050	-0.032	13.054	0.059	0.059	0.000	0.000	0.000	0.000
111	E	111	GLY	0	-0.004	0.001	15.541	0.034	0.034	0.000	0.000	0.000	0.000
112	E	112	THR	0	-0.067	-0.055	18.640	0.007	0.007	0.000	0.000	0.000	0.000
113	E	113	GLN	0	-0.031	0.002	21.542	0.001	0.001	0.000	0.000	0.000	0.000
114	E	114	LEU	0	0.030	0.023	25.197	-0.005	-0.005	0.000	0.000	0.000	0.000
115	E	115	THR	0	-0.010	-0.018	27.923	0.009	0.009	0.000	0.000	0.000	0.000
116	E	116	VAL	0	-0.023	-0.014	31.470	-0.003	-0.003	0.000	0.000	0.000	0.000
117	E	117	LEU	0	-0.026	-0.018	34.253	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:1:GLY)