FMO DATABASE

FMODB ID: VQY41

Calculation Name: 3ON0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ON0

Chain ID: A

ChEMBL ID:

UniProt ID: P33788

Base Structure: X-ray

Registration Date: 2023-09-23

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	125
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-779706.525468
FMO2-HF: Nuclear repulsion	728176.177006
FMO2-HF: Total energy	-51530.348462
FMO2-MP2: Total energy	-51677.066305

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-1.483	0.602	-0.029	-0.948	-1.108	0.004

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.013

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	4	ILE	0	0.057	0.022	3.777	-0.870	1.215	-0.029	-0.948	-1.108	0.004
4	A	5	GLN	0	-0.085	-0.040	6.203	0.209	0.209	0.000	0.000	0.000	0.000
5	A	6	THR	0	0.057	0.022	9.905	0.028	0.028	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.035	-0.011	12.267	0.019	0.019	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.015	0.017	15.250	0.003	0.003	0.000	0.000	0.000	0.000
8	A	9	ASN	0	0.018	0.014	17.792	0.022	0.022	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.078	0.002	21.095	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	11	ASN	0	0.056	0.041	23.536	0.003	0.003	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.001	0.002	17.503	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.014	-0.018	17.495	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.863	-0.927	20.110	-0.181	-0.181	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.006	-0.007	21.320	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.035	-0.013	15.800	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.003	-0.012	19.364	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.899	-0.938	20.601	-0.184	-0.184	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.035	-0.022	19.495	0.005	0.005	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.072	-0.040	17.434	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.014	-0.003	19.819	0.019	0.019	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.027	-0.012	23.394	0.012	0.012	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.958	0.981	17.486	0.362	0.362	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.952	0.997	19.605	0.218	0.218	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.048	-0.019	22.986	0.013	0.013	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.968	-0.990	24.294	-0.205	-0.205	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.037	-0.016	25.394	0.000	0.000	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.025	-0.009	18.927	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.902	-0.954	20.204	-0.135	-0.135	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.991	-0.999	15.675	-0.243	-0.243	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.009	0.012	15.518	-0.062	-0.062	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.032	-0.053	12.383	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.086	0.032	13.847	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.027	0.006	8.288	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	35	ASN	0	0.037	0.040	10.622	-0.052	-0.052	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.064	0.030	11.455	-0.066	-0.066	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.001	-0.032	11.176	0.032	0.032	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.003	0.002	8.251	-0.166	-0.166	0.000	0.000	0.000	0.000
38	A	39	MET	0	0.002	0.019	9.760	0.041	0.041	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.005	-0.014	12.594	0.057	0.057	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.038	-0.014	8.065	0.056	0.056	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.928	-0.962	9.671	-1.020	-1.020	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.083	-0.039	11.949	0.102	0.102	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.023	0.002	14.912	0.065	0.065	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.003	-0.007	9.877	0.062	0.062	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.950	0.982	14.469	0.514	0.514	0.000	0.000	0.000	0.000
46	A	47	VAL	0	0.001	0.002	16.932	0.048	0.048	0.000	0.000	0.000	0.000
47	A	48	TYR	0	0.003	0.005	16.733	0.033	0.033	0.000	0.000	0.000	0.000
48	A	49	MET	0	0.028	0.006	14.998	0.029	0.029	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.016	0.013	18.927	0.035	0.035	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.065	-0.037	22.199	0.025	0.025	0.000	0.000	0.000	0.000
51	A	52	GLN	0	-0.012	-0.011	19.631	0.022	0.022	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.993	-0.975	21.949	-0.178	-0.178	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.801	0.877	24.463	0.189	0.189	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.894	0.962	27.819	0.134	0.134	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.815	-0.909	29.251	-0.157	-0.157	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.026	0.023	29.420	0.005	0.005	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.024	-0.013	30.545	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	PHE	0	-0.030	-0.008	33.262	0.006	0.006	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.059	0.036	35.833	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	GLN	0	0.078	0.015	38.818	0.005	0.005	0.000	0.000	0.000	0.000
61	A	62	MET	0	0.023	0.032	41.091	0.003	0.003	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.937	-0.982	43.048	-0.061	-0.061	0.000	0.000	0.000	0.000
63	A	64	TYR	0	0.017	0.006	41.910	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	ASN	0	0.028	-0.003	43.992	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.936	0.984	46.404	0.056	0.056	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.014	0.002	45.692	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	MET	0	-0.008	-0.003	45.830	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.012	0.019	48.845	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.856	-0.920	51.698	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	71	ASN	0	0.020	0.000	49.271	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.018	0.014	51.556	0.002	0.002	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.012	-0.012	54.098	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.845	0.917	55.563	0.050	0.050	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.034	0.008	54.590	0.002	0.002	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.980	1.003	57.735	0.042	0.042	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.001	0.001	59.996	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.006	-0.012	57.619	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	CYS	0	0.003	-0.002	60.085	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.053	-0.017	62.991	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.864	-0.938	65.759	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.019	0.006	62.699	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.022	0.000	66.549	0.001	0.001	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.863	0.920	68.012	0.034	0.034	0.000	0.000	0.000	0.000
84	A	85	MET	0	0.003	-0.002	68.363	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.004	0.000	68.499	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.017	0.001	71.002	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.041	-0.019	73.642	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.037	0.001	73.315	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	GLN	0	0.009	0.000	75.431	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.881	-0.952	74.884	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.036	-0.029	73.275	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.014	0.011	75.494	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.044	-0.024	78.942	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.076	-0.035	76.039	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.015	0.016	78.028	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.022	-0.011	74.164	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	PHE	0	-0.062	-0.047	69.811	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.795	-0.885	74.382	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	100	TYR	0	0.034	-0.004	70.522	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.005	-0.008	73.927	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.016	-0.008	73.791	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.034	0.012	69.281	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.811	0.915	67.756	0.033	0.033	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.032	0.016	69.354	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.004	0.011	69.514	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.002	-0.008	64.310	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.848	-0.907	64.931	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.832	0.908	65.528	0.034	0.034	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.011	0.008	59.034	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.001	-0.011	60.895	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.958	0.979	60.817	0.033	0.033	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.887	-0.935	61.832	-0.037	-0.037	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.004	0.002	56.168	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.036	-0.010	57.126	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.030	-0.028	57.437	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.025	-0.004	54.715	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	PHE	0	-0.073	-0.047	50.030	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.063	-0.039	51.689	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.074	0.053	56.719	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.904	-0.958	59.736	-0.036	-0.036	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-1.060	-1.012	62.062	-0.035	-0.035	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-1.010	-1.013	56.659	-0.042	-0.042	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.922	-0.949	57.687	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-1.005	-0.997	58.744	-0.033	-0.033	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.106	-0.056	50.594	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)