FMO DATABASE

FMODB ID: 6N3QZ

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	OptAll
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	-595652.974348
FMO2-HF: Nuclear repulsion	557960.373162
FMO2-HF: Total energy	-37692.601186
FMO2-MP2: Total energy	-37803.420168

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.
-9.361	-4.965	3.912	-3.304	-5.004	-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 : 0.004 / q_NPA : 0.000

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	-0.873	-0.932	2.676	-7.247	-3.351	0.824	-2.386	-2.335	-0.009
4	A	4	TYR	0	-0.018	-0.013	2.581	-1.962	-1.462	3.088	-0.918	-2.669	-0.002
5	A	5	SER	0	-0.065	-0.048	5.964	0.152	0.152	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.823	-0.893	8.528	-0.604	-0.604	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.069	-0.042	8.234	0.144	0.144	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.764	-0.849	10.429	-0.059	-0.059	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.071	-0.035	11.271	0.039	0.039	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.050	-0.034	12.485	0.052	0.052	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.914	-0.946	16.818	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.030	0.028	19.766	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.023	-0.032	20.450	0.032	0.032	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.008	-0.010	23.935	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.013	0.006	25.262	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.824	-0.900	24.519	-0.048	-0.048	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.847	0.897	18.576	0.039	0.039	0.000	0.000	0.000	0.000
18	A	18	TRP	0	-0.013	-0.021	23.901	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.012	0.001	27.071	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.859	-0.924	22.987	-0.131	-0.131	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.046	-0.022	21.753	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.009	-0.006	25.655	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.046	-0.019	28.697	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.066	-0.043	23.687	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.003	0.025	26.310	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.019	-0.020	27.196	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.982	0.976	29.842	0.117	0.117	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.935	0.975	33.124	0.046	0.046	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.036	-0.010	28.680	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.065	0.030	30.855	0.009	0.009	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.793	0.885	32.656	0.035	0.035	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.974	0.989	34.455	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.707	-0.787	31.939	0.019	0.019	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.021	0.002	34.148	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.797	-0.876	36.977	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.834	0.898	34.012	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.051	-0.031	34.235	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.007	0.009	38.771	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.946	-0.972	42.050	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.025	-0.016	39.100	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.029	-0.005	42.246	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.082	0.043	43.864	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.037	-0.013	45.739	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.060	-0.030	42.523	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.914	-0.961	47.029	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.018	-0.009	49.345	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.105	-0.049	49.094	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.030	-0.021	48.042	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.888	-0.939	52.276	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.730	0.853	54.555	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.911	-0.949	54.887	0.026	0.026	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.911	-0.930	56.852	0.018	0.018	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.059	-0.029	52.589	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.837	-0.927	53.502	0.016	0.016	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.861	-0.927	53.593	0.017	0.017	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.923	0.972	52.315	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.006	0.002	45.794	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.903	-0.957	49.485	0.013	0.013	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.050	-0.048	50.531	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.051	-0.020	43.568	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.039	0.021	45.947	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.816	0.904	46.391	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.029	0.012	47.698	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.029	0.011	40.893	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.889	0.952	42.745	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.083	-0.054	44.507	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.807	-0.883	42.615	0.059	0.059	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.936	-0.962	38.982	0.058	0.058	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.856	-0.922	38.183	0.081	0.081	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.051	-0.024	38.391	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.007	-0.015	37.534	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.063	0.035	30.785	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.844	0.931	34.280	-0.069	-0.069	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.003	-0.011	36.101	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.787	-0.870	31.183	0.038	0.038	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.034	-0.035	31.296	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.864	0.925	31.932	-0.073	-0.073	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.836	0.896	32.596	-0.039	-0.039	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.008	0.001	27.062	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.848	-0.917	29.061	0.099	0.099	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.042	-0.019	31.027	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.004	0.005	26.637	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.023	0.006	25.371	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	GLN	0	0.000	-0.009	27.582	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.042	-0.035	29.991	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.030	-0.019	23.695	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.010	0.012	26.586	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.041	-0.037	27.583	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.050	-0.012	26.613	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.023	-0.016	21.679	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.043	-0.010	25.834	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.104	-0.051	28.377	-0.009	-0.009	0.000	0.000	0.000	0.000

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