FMO DATABASE

FMODB ID: G5VM1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-779135.493611
FMO2-HF: Nuclear repulsion	727602.944547
FMO2-HF: Total energy	-51532.549064
FMO2-MP2: Total energy	-51678.966031

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.
-1.666	-0.264	-0.01	-0.579	-0.814	0.003

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 : 0.014 / 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	A	4	ILE	0	0.053	0.024	3.863	-1.182	0.220	-0.010	-0.579	-0.814	0.003
4	A	5	GLN	0	-0.034	-0.018	6.319	0.421	0.421	0.000	0.000	0.000	0.000
5	A	6	THR	0	0.031	0.016	10.156	-0.034	-0.034	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.004	-0.001	12.578	0.024	0.024	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.011	0.015	15.105	0.004	0.004	0.000	0.000	0.000	0.000
8	A	9	ASN	0	0.021	0.012	17.742	0.029	0.029	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.061	0.013	21.031	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	11	ASN	0	0.059	0.042	23.166	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.024	0.008	17.662	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.015	-0.012	17.882	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.903	-0.952	19.968	-0.090	-0.090	0.000	0.000	0.000	0.000
14	A	15	GLN	0	0.029	0.013	21.541	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.019	-0.005	15.312	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.028	-0.030	19.085	0.011	0.011	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.893	-0.926	20.934	-0.082	-0.082	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.041	-0.027	19.321	0.006	0.006	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.048	-0.022	17.056	0.005	0.005	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.027	-0.015	19.791	0.022	0.022	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.023	-0.014	23.469	0.011	0.011	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.865	0.916	19.264	0.163	0.163	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.836	0.907	19.901	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.052	-0.015	23.201	0.008	0.008	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.879	-0.923	23.754	-0.109	-0.109	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.012	0.000	25.415	0.000	0.000	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.050	-0.022	18.870	0.006	0.006	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.856	-0.927	20.407	0.028	0.028	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.941	-0.972	15.680	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.013	0.015	15.412	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.003	-0.022	12.676	0.005	0.005	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.059	0.029	14.481	-0.051	-0.051	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.002	0.008	8.941	-0.066	-0.066	0.000	0.000	0.000	0.000
34	A	35	ASN	0	0.031	0.012	10.188	-0.182	-0.182	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.060	0.027	11.530	-0.090	-0.090	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.016	-0.033	11.081	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.073	-0.047	8.110	-0.216	-0.216	0.000	0.000	0.000	0.000
38	A	39	MET	0	0.032	0.031	9.801	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.007	-0.009	13.087	0.027	0.027	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.015	-0.001	8.248	0.028	0.028	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.881	-0.922	9.840	-0.853	-0.853	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.080	-0.029	12.036	0.074	0.074	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.037	0.005	14.813	0.038	0.038	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.009	-0.014	9.436	0.047	0.047	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.951	0.983	14.098	0.421	0.421	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.010	-0.004	16.596	0.041	0.041	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.029	-0.027	15.838	0.020	0.020	0.000	0.000	0.000	0.000
48	A	49	MET	0	0.017	-0.001	16.493	0.018	0.018	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.006	0.000	18.912	0.029	0.029	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.010	-0.008	21.883	0.022	0.022	0.000	0.000	0.000	0.000
51	A	52	GLN	0	-0.016	0.007	18.728	0.028	0.028	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.938	-0.955	21.919	-0.208	-0.208	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.730	0.850	24.590	0.190	0.190	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.880	0.936	27.310	0.140	0.140	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.762	-0.874	28.764	-0.149	-0.149	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.023	0.026	29.071	0.007	0.007	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.017	-0.015	30.146	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	PHE	0	-0.028	-0.009	33.258	0.006	0.006	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.043	0.023	35.911	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	GLN	0	0.078	0.027	38.818	0.006	0.006	0.000	0.000	0.000	0.000
61	A	62	MET	0	0.029	0.028	40.642	0.003	0.003	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.807	-0.894	42.945	-0.060	-0.060	0.000	0.000	0.000	0.000
63	A	64	TYR	0	0.026	0.009	41.611	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	ASN	0	0.014	-0.007	43.609	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.821	0.903	46.153	0.061	0.061	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.010	0.002	45.442	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	MET	0	0.009	0.008	45.535	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.028	0.021	48.545	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.865	-0.908	51.587	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	71	ASN	0	0.013	-0.006	50.075	0.003	0.003	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.008	0.008	51.415	0.002	0.002	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.045	-0.032	54.034	0.002	0.002	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.846	0.911	54.559	0.048	0.048	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.029	0.015	54.230	0.002	0.002	0.000	0.000	0.000	0.000
75	A	76	ARG	1	1.006	1.010	57.417	0.037	0.037	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.003	0.010	59.802	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	MET	0	0.000	-0.009	57.270	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	CYS	0	-0.020	-0.017	59.652	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.049	-0.026	62.632	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.791	-0.887	65.582	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.023	0.005	62.514	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.003	0.024	66.419	0.001	0.001	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.795	0.881	67.895	0.030	0.030	0.000	0.000	0.000	0.000
84	A	85	MET	0	-0.017	-0.015	67.533	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.017	-0.016	67.946	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.041	-0.009	70.470	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.029	-0.022	73.348	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.028	-0.005	73.115	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	GLN	0	-0.020	-0.015	75.183	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.839	-0.917	74.655	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.043	-0.028	72.751	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.017	0.014	75.101	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.030	-0.014	78.580	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.069	-0.037	75.926	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.003	0.006	78.078	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.051	-0.029	73.899	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	PHE	0	-0.032	-0.021	69.425	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.783	-0.890	74.225	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	100	TYR	0	0.027	0.004	69.618	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.036	-0.023	73.508	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.015	0.003	73.647	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.033	0.002	68.809	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.802	0.899	67.689	0.028	0.028	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.015	0.003	68.891	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.008	0.009	69.076	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.007	0.002	63.771	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.798	-0.883	64.568	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.772	0.875	65.558	0.027	0.027	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.029	0.016	58.934	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.017	-0.012	60.690	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.904	0.938	60.498	0.027	0.027	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.793	-0.862	61.552	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.005	0.000	56.181	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.037	-0.014	56.884	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.002	-0.018	57.177	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.060	-0.025	54.598	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	PHE	0	-0.072	-0.044	50.515	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.044	-0.018	51.659	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.041	0.033	56.697	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.946	-0.971	59.853	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-1.000	-1.000	62.473	-0.028	-0.028	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.990	-1.000	56.560	-0.034	-0.034	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.884	-0.937	57.403	-0.036	-0.036	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.973	-0.977	58.923	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.190	-0.094	51.211	-0.003	-0.003	0.000	0.000	0.000	0.000

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