FMO DATABASE

FMODB ID: LZRV9

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:

Apendix: None

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	117
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-922097.644733
FMO2-HF: Nuclear repulsion	876497.23516
FMO2-HF: Total energy	-45600.409573
FMO2-MP2: Total energy	-45730.987049

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.
-7.799	-4.055	2.133	-3.195	-2.682	-0.027

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 : -0.009 / q_NPA : -0.010

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	-0.015	-0.001	3.907	1.634	2.452	-0.005	-0.421	-0.392	0.000
4	E	4	VAL	0	0.010	-0.005	5.839	-0.183	-0.183	0.000	0.000	0.000	0.000
5	E	5	SER	0	-0.004	-0.017	9.546	0.205	0.205	0.000	0.000	0.000	0.000
6	E	6	GLN	0	0.011	-0.030	12.319	-0.021	-0.021	0.000	0.000	0.000	0.000
7	E	7	HIS	0	-0.015	0.028	16.069	0.030	0.030	0.000	0.000	0.000	0.000
8	E	8	PRO	0	0.029	0.032	19.083	-0.009	-0.009	0.000	0.000	0.000	0.000
9	E	9	SER	0	0.060	0.003	19.945	-0.008	-0.008	0.000	0.000	0.000	0.000
10	E	10	MET	0	-0.001	-0.015	21.411	0.008	0.008	0.000	0.000	0.000	0.000
11	E	11	VAL	0	-0.027	-0.001	25.049	-0.002	-0.002	0.000	0.000	0.000	0.000
12	E	12	ILE	0	0.042	0.017	27.850	0.003	0.003	0.000	0.000	0.000	0.000
13	E	13	VAL	0	-0.015	0.002	30.634	-0.001	-0.001	0.000	0.000	0.000	0.000
14	E	14	LYS	1	0.971	0.976	33.562	0.045	0.045	0.000	0.000	0.000	0.000
15	E	15	SER	0	0.054	-0.006	36.431	-0.003	-0.003	0.000	0.000	0.000	0.000
16	E	16	GLY	0	-0.046	-0.022	37.997	0.001	0.001	0.000	0.000	0.000	0.000
17	E	17	THR	0	-0.021	0.010	33.431	-0.004	-0.004	0.000	0.000	0.000	0.000
18	E	18	SER	0	-0.014	-0.015	31.850	0.000	0.000	0.000	0.000	0.000	0.000
19	E	19	VAL	0	-0.030	-0.004	27.334	-0.001	-0.001	0.000	0.000	0.000	0.000
20	E	20	LYS	1	0.929	0.972	24.152	0.152	0.152	0.000	0.000	0.000	0.000
21	E	21	ILE	0	-0.003	0.012	21.294	0.002	0.002	0.000	0.000	0.000	0.000
22	E	22	GLU	-1	-0.949	-0.980	18.261	-0.257	-0.257	0.000	0.000	0.000	0.000
23	E	23	CYS	0	-0.003	0.015	14.793	-0.012	-0.012	0.000	0.000	0.000	0.000
24	E	24	ARG	1	0.946	0.977	12.414	0.406	0.406	0.000	0.000	0.000	0.000
25	E	25	SER	0	0.057	0.030	7.482	-0.003	-0.003	0.000	0.000	0.000	0.000
26	E	26	LEU	0	-0.042	-0.008	4.853	0.102	0.102	0.000	0.000	0.000	0.000
27	E	27	ASP	-1	-0.848	-0.900	2.508	-9.217	-6.314	2.140	-2.739	-2.304	-0.027
28	E	27	THR	0	0.022	-0.054	4.548	-0.406	-0.469	-0.001	-0.012	0.077	0.000
29	E	28	ASN	0	-0.095	-0.031	6.867	0.166	0.166	0.000	0.000	0.000	0.000
30	E	29	ILE	0	-0.029	-0.011	6.852	0.108	0.108	0.000	0.000	0.000	0.000
31	E	30	HIS	0	0.073	0.085	10.015	0.090	0.090	0.000	0.000	0.000	0.000
32	E	31	THR	0	-0.005	-0.023	13.046	0.103	0.103	0.000	0.000	0.000	0.000
33	E	32	MET	0	-0.049	-0.009	11.706	-0.063	-0.063	0.000	0.000	0.000	0.000
34	E	33	PHE	0	0.007	0.003	15.206	0.061	0.061	0.000	0.000	0.000	0.000
35	E	34	TRP	0	-0.015	-0.017	17.398	-0.009	-0.009	0.000	0.000	0.000	0.000
36	E	35	TYR	0	-0.005	-0.026	17.331	0.035	0.035	0.000	0.000	0.000	0.000
37	E	36	ARG	1	0.978	0.981	21.899	0.071	0.071	0.000	0.000	0.000	0.000
38	E	37	GLN	0	-0.041	-0.017	24.294	0.007	0.007	0.000	0.000	0.000	0.000
39	E	38	PHE	0	0.043	0.027	26.472	-0.002	-0.002	0.000	0.000	0.000	0.000
40	E	39	PRO	0	0.037	0.009	29.731	0.006	0.006	0.000	0.000	0.000	0.000
41	E	40	LYS	1	0.906	0.948	31.581	0.004	0.004	0.000	0.000	0.000	0.000
42	E	41	GLN	0	0.000	0.005	31.034	0.001	0.001	0.000	0.000	0.000	0.000
43	E	42	SER	0	0.038	0.018	27.740	0.004	0.004	0.000	0.000	0.000	0.000
44	E	43	LEU	0	-0.024	-0.011	20.173	-0.004	-0.004	0.000	0.000	0.000	0.000
45	E	44	MET	0	-0.017	-0.008	24.868	0.003	0.003	0.000	0.000	0.000	0.000
46	E	45	LEU	0	0.022	0.028	20.515	-0.009	-0.009	0.000	0.000	0.000	0.000
47	E	46	MET	0	-0.061	-0.018	23.115	0.014	0.014	0.000	0.000	0.000	0.000
48	E	47	ALA	0	0.026	0.002	23.000	0.006	0.006	0.000	0.000	0.000	0.000
49	E	48	THR	0	-0.027	0.004	19.920	-0.030	-0.030	0.000	0.000	0.000	0.000
50	E	49	SER	0	0.086	0.036	18.517	0.032	0.032	0.000	0.000	0.000	0.000
51	E	50	HIS	0	-0.017	-0.007	17.704	-0.021	-0.021	0.000	0.000	0.000	0.000
52	E	51	GLN	0	0.032	-0.001	14.629	-0.036	-0.036	0.000	0.000	0.000	0.000
53	E	52	GLY	0	-0.016	0.008	17.458	-0.005	-0.005	0.000	0.000	0.000	0.000
54	E	52	PHE	0	-0.056	-0.022	20.815	0.029	0.029	0.000	0.000	0.000	0.000
55	E	53	ASN	0	-0.036	-0.009	22.561	-0.013	-0.013	0.000	0.000	0.000	0.000
56	E	54	ALA	0	0.021	0.005	22.650	-0.003	-0.003	0.000	0.000	0.000	0.000
57	E	55	ILE	0	-0.025	-0.012	23.381	0.018	0.018	0.000	0.000	0.000	0.000
58	E	56	TYR	0	-0.063	-0.054	24.896	-0.009	-0.009	0.000	0.000	0.000	0.000
59	E	57	GLU	-1	-0.887	-0.937	25.501	-0.093	-0.093	0.000	0.000	0.000	0.000
60	E	58	GLN	0	0.028	0.001	28.275	0.002	0.002	0.000	0.000	0.000	0.000
61	E	59	GLY	0	-0.039	-0.019	31.470	0.002	0.002	0.000	0.000	0.000	0.000
62	E	60	VAL	0	-0.073	-0.020	27.599	0.001	0.001	0.000	0.000	0.000	0.000
63	E	61	VAL	0	0.016	0.017	30.924	-0.002	-0.002	0.000	0.000	0.000	0.000
64	E	62	LYS	1	0.997	0.988	29.567	0.097	0.097	0.000	0.000	0.000	0.000
65	E	63	ASP	-1	-0.919	-0.975	30.185	-0.092	-0.092	0.000	0.000	0.000	0.000
66	E	64	LYS	1	0.818	0.934	32.280	0.074	0.074	0.000	0.000	0.000	0.000
67	E	65	PHE	0	-0.002	-0.016	27.174	0.000	0.000	0.000	0.000	0.000	0.000
68	E	66	LEU	0	0.035	0.030	27.543	-0.008	-0.008	0.000	0.000	0.000	0.000
69	E	67	ILE	0	0.009	0.004	21.607	-0.007	-0.007	0.000	0.000	0.000	0.000
70	E	68	ASN	0	-0.041	-0.023	22.938	-0.006	-0.006	0.000	0.000	0.000	0.000
71	E	69	HIS	0	-0.001	0.007	14.892	0.032	0.032	0.000	0.000	0.000	0.000
72	E	70	ALA	0	0.030	0.018	19.535	-0.013	-0.013	0.000	0.000	0.000	0.000
73	E	71	SER	0	-0.030	-0.010	16.408	-0.008	-0.008	0.000	0.000	0.000	0.000
74	E	72	PRO	0	0.098	0.029	13.666	0.002	0.002	0.000	0.000	0.000	0.000
75	E	73	THR	0	0.001	0.015	10.764	-0.013	-0.013	0.000	0.000	0.000	0.000
76	E	74	LEU	0	-0.092	-0.048	12.947	-0.021	-0.021	0.000	0.000	0.000	0.000
77	E	75	SER	0	0.077	0.049	16.044	0.039	0.039	0.000	0.000	0.000	0.000
78	E	76	THR	0	-0.086	-0.055	18.006	0.016	0.016	0.000	0.000	0.000	0.000
79	E	77	LEU	0	0.071	0.028	21.217	0.005	0.005	0.000	0.000	0.000	0.000
80	E	78	THR	0	-0.022	-0.034	23.610	0.010	0.010	0.000	0.000	0.000	0.000
81	E	79	VAL	0	0.010	0.026	27.103	0.003	0.003	0.000	0.000	0.000	0.000
82	E	80	THR	0	-0.006	-0.032	29.696	0.006	0.006	0.000	0.000	0.000	0.000
83	E	81	SER	0	0.035	0.008	32.993	0.004	0.004	0.000	0.000	0.000	0.000
84	E	82	ALA	0	-0.041	-0.012	33.289	0.003	0.003	0.000	0.000	0.000	0.000
85	E	83	HIS	0	0.107	0.057	34.878	0.003	0.003	0.000	0.000	0.000	0.000
86	E	84	PRO	0	-0.003	-0.010	35.148	-0.003	-0.003	0.000	0.000	0.000	0.000
87	E	85	GLU	-1	-0.948	-0.964	35.166	-0.044	-0.044	0.000	0.000	0.000	0.000
88	E	86	ASP	-1	-0.799	-0.882	31.229	-0.068	-0.068	0.000	0.000	0.000	0.000
89	E	87	SER	0	-0.037	-0.001	30.230	-0.007	-0.007	0.000	0.000	0.000	0.000
90	E	88	GLY	0	0.003	-0.003	28.493	0.005	0.005	0.000	0.000	0.000	0.000
91	E	89	PHE	0	-0.042	0.012	20.073	-0.007	-0.007	0.000	0.000	0.000	0.000
92	E	90	TYR	0	-0.038	-0.075	22.669	-0.004	-0.004	0.000	0.000	0.000	0.000
93	E	91	VAL	0	-0.017	-0.015	16.980	-0.006	-0.006	0.000	0.000	0.000	0.000
94	E	93	SER	0	-0.026	-0.062	13.123	0.021	0.021	0.000	0.000	0.000	0.000
95	E	94	ALA	0	0.039	0.033	9.551	0.010	0.010	0.000	0.000	0.000	0.000
96	E	95	LEU	0	0.018	0.014	10.396	0.054	0.054	0.000	0.000	0.000	0.000
97	E	96	ALA	0	-0.011	-0.010	7.144	-0.122	-0.122	0.000	0.000	0.000	0.000
98	E	97	GLY	0	0.015	0.029	9.237	0.138	0.138	0.000	0.000	0.000	0.000
99	E	98	SER	0	-0.072	-0.054	10.925	-0.013	-0.013	0.000	0.000	0.000	0.000
100	E	99	GLY	0	0.081	0.025	14.415	-0.005	-0.005	0.000	0.000	0.000	0.000
101	E	100	SER	0	-0.027	-0.020	15.721	0.007	0.007	0.000	0.000	0.000	0.000
102	E	101	SER	0	-0.001	-0.002	17.492	-0.021	-0.021	0.000	0.000	0.000	0.000
103	E	102	THR	0	-0.053	-0.035	16.772	0.005	0.005	0.000	0.000	0.000	0.000
104	E	103	ASP	-1	-0.849	-0.931	12.034	-0.258	-0.258	0.000	0.000	0.000	0.000
105	E	105	THR	0	-0.041	-0.007	9.098	0.010	0.010	0.000	0.000	0.000	0.000
106	E	106	GLN	0	0.086	0.083	10.553	-0.138	-0.138	0.000	0.000	0.000	0.000
107	E	107	TYR	0	-0.022	0.000	4.412	-0.385	-0.299	-0.001	-0.023	-0.063	0.000
108	E	108	PHE	0	0.012	-0.013	9.886	-0.100	-0.100	0.000	0.000	0.000	0.000
109	E	109	GLY	0	0.028	0.026	11.593	-0.014	-0.014	0.000	0.000	0.000	0.000
110	E	110	PRO	0	-0.057	-0.034	13.079	0.058	0.058	0.000	0.000	0.000	0.000
111	E	111	GLY	0	-0.007	-0.008	15.586	0.030	0.030	0.000	0.000	0.000	0.000
112	E	112	THR	0	-0.057	-0.023	18.684	0.004	0.004	0.000	0.000	0.000	0.000
113	E	113	GLN	0	-0.010	0.001	21.582	-0.003	-0.003	0.000	0.000	0.000	0.000
114	E	114	LEU	0	0.004	0.014	25.239	-0.005	-0.005	0.000	0.000	0.000	0.000
115	E	115	THR	0	0.007	0.004	27.962	0.009	0.009	0.000	0.000	0.000	0.000
116	E	116	VAL	0	-0.021	-0.012	31.510	-0.003	-0.003	0.000	0.000	0.000	0.000
117	E	117	LEU	0	-0.015	-0.009	34.291	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)