FMO DATABASE

FMODB ID: 72JRK

Calculation Name: 2BO3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BO3

Chain ID: A

ChEMBL ID:

UniProt ID: O25025

Base Structure: X-ray

Registration Date: 2023-06-21

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	92
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-594854.285906
FMO2-HF: Nuclear repulsion	557163.021514
FMO2-HF: Total energy	-37691.264393
FMO2-MP2: Total energy	-37802.263618

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:1:MET)

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

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.
-6.789	-4.899	5.945	-3.197	-4.638	-0.011

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : 0.002

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

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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	3	ASP	-1	-0.883	-0.948	3.147	-6.198	-2.160	0.284	-2.199	-2.123	-0.002
4	A	4	TYR	0	-0.041	-0.027	1.994	0.839	-1.309	5.661	-0.998	-2.515	-0.009
5	A	5	SER	0	0.001	-0.005	6.654	0.376	0.376	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.907	-0.962	8.122	-1.617	-1.617	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.104	-0.040	7.912	0.131	0.131	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.838	-0.901	9.947	-0.331	-0.331	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.021	-0.008	10.766	0.062	0.062	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.060	-0.031	12.802	0.062	0.062	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.926	-0.952	16.072	-0.186	-0.186	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.065	0.041	18.812	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.014	-0.008	19.907	0.041	0.041	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.014	-0.011	23.270	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.021	-0.005	24.534	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.865	-0.918	23.838	-0.196	-0.196	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.866	0.921	17.998	0.297	0.297	0.000	0.000	0.000	0.000
18	A	18	TRP	0	-0.014	-0.024	23.499	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.019	0.013	26.782	0.014	0.014	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.903	-0.951	22.570	-0.294	-0.294	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.026	-0.022	22.072	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.050	-0.023	25.796	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.092	-0.056	28.734	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.016	0.001	23.640	0.008	0.008	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.007	0.023	26.931	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.001	-0.008	27.911	0.010	0.010	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.997	0.979	30.518	0.198	0.198	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.931	0.975	33.789	0.117	0.117	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.033	-0.022	29.526	0.011	0.011	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.074	0.047	31.708	0.011	0.011	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.885	0.939	33.298	0.102	0.102	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.979	0.986	35.515	0.088	0.088	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.736	-0.839	32.552	-0.080	-0.080	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.020	-0.005	34.456	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.867	-0.921	37.357	-0.080	-0.080	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.844	0.909	34.693	0.075	0.075	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.049	-0.029	34.609	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.020	0.022	39.191	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.946	-0.971	42.298	-0.048	-0.048	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.030	-0.015	39.609	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.008	-0.004	41.866	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.073	0.039	43.928	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.039	-0.016	46.037	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.058	-0.038	42.485	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.946	-0.966	46.667	-0.045	-0.045	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.048	0.009	49.164	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.102	-0.050	49.854	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.015	-0.021	47.739	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.909	-0.942	51.961	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.839	0.939	54.701	0.018	0.018	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-1.009	-0.989	53.939	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.896	-0.953	56.242	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.135	-0.077	52.239	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.821	-0.920	53.030	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.867	-0.929	53.072	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.929	0.956	52.115	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.006	-0.007	44.779	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.882	-0.934	48.711	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.049	-0.025	50.043	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.042	-0.024	42.646	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.000	0.004	45.097	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.876	0.932	45.488	0.029	0.029	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.091	-0.032	47.248	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.043	0.021	39.602	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.886	0.935	42.103	0.025	0.025	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.042	-0.037	42.751	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.794	-0.860	42.054	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.924	-0.964	38.451	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.940	-0.970	37.452	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.043	-0.022	37.828	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.025	-0.038	36.965	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.063	0.033	30.230	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.916	0.967	33.336	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.016	-0.012	35.000	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.853	-0.945	30.916	-0.066	-0.066	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.053	-0.034	30.425	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.960	0.996	31.311	0.020	0.020	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.888	0.949	31.803	0.071	0.071	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.027	0.026	26.606	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.887	-0.945	28.686	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.055	-0.029	30.716	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.008	0.011	26.587	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.024	0.004	25.397	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.020	-0.009	27.705	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.029	-0.012	29.850	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.041	-0.031	23.232	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.028	0.022	26.844	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.028	-0.013	27.845	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.068	-0.035	27.163	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.029	-0.018	22.480	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.050	-0.008	26.405	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.094	-0.037	29.079	0.000	0.000	0.000	0.000	0.000	0.000

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