FMO DATABASE

FMODB ID: QV57Y

Calculation Name: 3ON0-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ON0

Chain ID: D

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	OptHSide
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	107
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-623210.961749
FMO2-HF: Nuclear repulsion	579424.556095
FMO2-HF: Total energy	-43786.405653
FMO2-MP2: Total energy	-43911.277106

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(D:2:PRO)

Summations of interaction energy for fragment #1(D: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.
-1.281	0.583	-0.033	-0.74	-1.091	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : -0.008

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	D	4	ILE	0	0.055	0.020	3.761	-0.778	1.086	-0.033	-0.740	-1.091	0.004
4	D	5	GLN	0	-0.020	-0.003	6.447	0.315	0.315	0.000	0.000	0.000	0.000
5	D	6	THR	0	0.030	0.019	10.121	-0.006	-0.006	0.000	0.000	0.000	0.000
6	D	7	TYR	0	-0.013	-0.014	12.495	0.031	0.031	0.000	0.000	0.000	0.000
7	D	8	VAL	0	0.009	0.017	15.377	-0.002	-0.002	0.000	0.000	0.000	0.000
8	D	9	ASN	0	0.022	0.009	18.027	0.027	0.027	0.000	0.000	0.000	0.000
9	D	10	ASN	0	0.077	0.005	21.348	-0.022	-0.022	0.000	0.000	0.000	0.000
10	D	11	ASN	0	0.020	0.028	23.831	0.005	0.005	0.000	0.000	0.000	0.000
11	D	12	VAL	0	0.048	0.018	17.741	-0.005	-0.005	0.000	0.000	0.000	0.000
12	D	13	TYR	0	-0.013	-0.013	17.665	-0.021	-0.021	0.000	0.000	0.000	0.000
13	D	14	GLU	-1	-0.899	-0.939	20.407	-0.140	-0.140	0.000	0.000	0.000	0.000
14	D	15	GLN	0	0.011	-0.003	21.830	-0.004	-0.004	0.000	0.000	0.000	0.000
15	D	16	ILE	0	-0.015	-0.004	15.728	-0.008	-0.008	0.000	0.000	0.000	0.000
16	D	17	THR	0	-0.020	-0.013	19.220	0.006	0.006	0.000	0.000	0.000	0.000
17	D	18	ASP	-1	-0.900	-0.950	20.352	-0.135	-0.135	0.000	0.000	0.000	0.000
18	D	19	LEU	0	-0.036	-0.021	19.414	0.007	0.007	0.000	0.000	0.000	0.000
19	D	20	VAL	0	-0.076	-0.031	16.903	0.005	0.005	0.000	0.000	0.000	0.000
20	D	21	THR	0	-0.004	-0.006	19.630	0.022	0.022	0.000	0.000	0.000	0.000
21	D	22	ILE	0	-0.024	-0.011	23.237	0.012	0.012	0.000	0.000	0.000	0.000
22	D	23	ARG	1	0.882	0.925	18.958	0.251	0.251	0.000	0.000	0.000	0.000
23	D	24	LYS	1	0.846	0.938	19.517	0.097	0.097	0.000	0.000	0.000	0.000
24	D	25	GLN	0	-0.057	-0.020	22.908	0.013	0.013	0.000	0.000	0.000	0.000
25	D	26	GLU	-1	-0.893	-0.935	23.668	-0.165	-0.165	0.000	0.000	0.000	0.000
26	D	27	GLY	0	-0.031	-0.014	25.326	-0.001	-0.001	0.000	0.000	0.000	0.000
27	D	28	ILE	0	-0.010	-0.002	18.847	0.004	0.004	0.000	0.000	0.000	0.000
28	D	29	GLU	-1	-0.858	-0.934	20.123	-0.054	-0.054	0.000	0.000	0.000	0.000
29	D	30	GLU	-1	-0.965	-0.978	15.852	-0.133	-0.133	0.000	0.000	0.000	0.000
30	D	31	ALA	0	-0.006	0.013	15.512	-0.040	-0.040	0.000	0.000	0.000	0.000
31	D	32	SER	0	-0.030	-0.046	12.531	0.007	0.007	0.000	0.000	0.000	0.000
32	D	33	LEU	0	0.090	0.045	13.880	-0.064	-0.064	0.000	0.000	0.000	0.000
33	D	34	SER	0	-0.003	0.012	8.593	-0.052	-0.052	0.000	0.000	0.000	0.000
34	D	35	ASN	0	0.053	0.013	10.219	-0.170	-0.170	0.000	0.000	0.000	0.000
35	D	36	VAL	0	0.048	0.027	11.265	-0.079	-0.079	0.000	0.000	0.000	0.000
36	D	37	SER	0	-0.005	-0.025	11.091	0.008	0.008	0.000	0.000	0.000	0.000
37	D	38	SER	0	-0.059	-0.020	8.167	-0.237	-0.237	0.000	0.000	0.000	0.000
38	D	39	MET	0	0.013	0.025	9.810	0.018	0.018	0.000	0.000	0.000	0.000
39	D	40	LEU	0	0.000	-0.015	12.931	0.044	0.044	0.000	0.000	0.000	0.000
40	D	41	LEU	0	-0.029	-0.011	8.372	0.042	0.042	0.000	0.000	0.000	0.000
41	D	42	GLU	-1	-0.905	-0.945	9.835	-0.979	-0.979	0.000	0.000	0.000	0.000
42	D	43	LEU	0	-0.089	-0.042	12.213	0.089	0.089	0.000	0.000	0.000	0.000
43	D	44	GLY	0	0.033	0.002	15.095	0.056	0.056	0.000	0.000	0.000	0.000
44	D	45	LEU	0	-0.039	-0.024	9.794	0.047	0.047	0.000	0.000	0.000	0.000
45	D	46	ARG	1	0.890	0.961	14.501	0.487	0.487	0.000	0.000	0.000	0.000
46	D	47	VAL	0	-0.049	-0.010	17.141	0.076	0.076	0.000	0.000	0.000	0.000
47	D	59	PHE	0	0.063	0.028	22.774	0.005	0.005	0.000	0.000	0.000	0.000
48	D	60	ASN	0	0.002	-0.018	22.792	-0.013	-0.013	0.000	0.000	0.000	0.000
49	D	61	GLN	0	0.064	0.040	24.296	0.013	0.013	0.000	0.000	0.000	0.000
50	D	62	MET	0	0.040	0.034	26.015	0.015	0.015	0.000	0.000	0.000	0.000
51	D	63	GLU	-1	-0.812	-0.892	26.535	-0.153	-0.153	0.000	0.000	0.000	0.000
52	D	64	TYR	0	-0.010	-0.009	28.298	0.011	0.011	0.000	0.000	0.000	0.000
53	D	65	ASN	0	0.003	-0.022	29.878	0.015	0.015	0.000	0.000	0.000	0.000
54	D	66	LYS	1	0.848	0.913	30.593	0.155	0.155	0.000	0.000	0.000	0.000
55	D	67	LEU	0	0.020	0.007	32.139	0.008	0.008	0.000	0.000	0.000	0.000
56	D	68	MET	0	-0.006	0.003	34.129	0.007	0.007	0.000	0.000	0.000	0.000
57	D	69	LEU	0	0.032	0.023	36.091	0.007	0.007	0.000	0.000	0.000	0.000
58	D	70	GLU	-1	-0.875	-0.915	37.319	-0.088	-0.088	0.000	0.000	0.000	0.000
59	D	71	ASN	0	0.056	0.016	37.553	0.007	0.007	0.000	0.000	0.000	0.000
60	D	72	VAL	0	0.004	0.009	40.267	0.005	0.005	0.000	0.000	0.000	0.000
61	D	73	SER	0	-0.039	-0.029	41.502	0.005	0.005	0.000	0.000	0.000	0.000
62	D	74	ARG	1	0.845	0.906	40.228	0.086	0.086	0.000	0.000	0.000	0.000
63	D	75	VAL	0	0.021	0.010	44.319	0.003	0.003	0.000	0.000	0.000	0.000
64	D	76	ARG	1	0.994	1.004	46.228	0.057	0.057	0.000	0.000	0.000	0.000
65	D	77	ALA	0	-0.019	-0.001	47.750	0.003	0.003	0.000	0.000	0.000	0.000
66	D	78	MET	0	0.016	0.002	46.358	0.003	0.003	0.000	0.000	0.000	0.000
67	D	79	CYS	0	-0.009	-0.012	49.756	0.003	0.003	0.000	0.000	0.000	0.000
68	D	80	THR	0	-0.049	-0.019	52.015	0.003	0.003	0.000	0.000	0.000	0.000
69	D	81	GLU	-1	-0.798	-0.886	53.642	-0.043	-0.043	0.000	0.000	0.000	0.000
70	D	82	ILE	0	0.019	0.005	52.726	0.002	0.002	0.000	0.000	0.000	0.000
71	D	83	LEU	0	-0.010	0.005	56.260	0.002	0.002	0.000	0.000	0.000	0.000
72	D	84	LYS	1	0.802	0.879	56.573	0.045	0.045	0.000	0.000	0.000	0.000
73	D	85	MET	0	-0.006	-0.007	57.064	0.001	0.001	0.000	0.000	0.000	0.000
74	D	86	SER	0	-0.015	-0.013	59.522	0.001	0.001	0.000	0.000	0.000	0.000
75	D	87	VAL	0	-0.035	-0.009	62.130	0.001	0.001	0.000	0.000	0.000	0.000
76	D	88	LEU	0	-0.038	-0.017	63.980	0.001	0.001	0.000	0.000	0.000	0.000
77	D	89	ASN	0	-0.046	-0.014	64.971	0.001	0.001	0.000	0.000	0.000	0.000
78	D	90	GLN	0	0.003	-0.002	66.892	0.001	0.001	0.000	0.000	0.000	0.000
79	D	91	GLU	-1	-0.834	-0.918	68.401	-0.026	-0.026	0.000	0.000	0.000	0.000
80	D	92	SER	0	-0.046	-0.029	65.359	0.001	0.001	0.000	0.000	0.000	0.000
81	D	93	ILE	0	0.001	0.007	68.204	0.001	0.001	0.000	0.000	0.000	0.000
82	D	94	ALA	0	-0.024	-0.010	70.863	0.001	0.001	0.000	0.000	0.000	0.000
83	D	95	SER	0	-0.082	-0.045	69.560	0.000	0.000	0.000	0.000	0.000	0.000
84	D	96	GLY	0	0.021	0.015	71.836	0.001	0.001	0.000	0.000	0.000	0.000
85	D	97	ASN	0	-0.053	-0.023	68.079	0.000	0.000	0.000	0.000	0.000	0.000
86	D	98	PHE	0	-0.039	-0.041	63.090	-0.001	-0.001	0.000	0.000	0.000	0.000
87	D	99	ASP	-1	-0.770	-0.874	66.477	-0.028	-0.028	0.000	0.000	0.000	0.000
88	D	100	TYR	0	0.018	-0.006	59.386	-0.001	-0.001	0.000	0.000	0.000	0.000
89	D	101	ALA	0	-0.026	-0.016	63.641	-0.001	-0.001	0.000	0.000	0.000	0.000
90	D	102	VAL	0	-0.030	-0.017	65.568	0.000	0.000	0.000	0.000	0.000	0.000
91	D	103	ILE	0	0.043	0.020	60.436	-0.001	-0.001	0.000	0.000	0.000	0.000
92	D	104	LYS	1	0.813	0.911	55.819	0.040	0.040	0.000	0.000	0.000	0.000
93	D	105	PRO	0	0.024	0.013	58.945	-0.001	-0.001	0.000	0.000	0.000	0.000
94	D	106	ALA	0	0.005	0.009	59.577	0.000	0.000	0.000	0.000	0.000	0.000
95	D	107	ILE	0	0.018	0.002	54.847	-0.001	-0.001	0.000	0.000	0.000	0.000
96	D	108	ASP	-1	-0.850	-0.909	55.089	-0.042	-0.042	0.000	0.000	0.000	0.000
97	D	109	LYS	1	0.789	0.865	55.158	0.029	0.029	0.000	0.000	0.000	0.000
98	D	110	PHE	0	0.015	0.012	52.104	0.000	0.000	0.000	0.000	0.000	0.000
99	D	111	ALA	0	0.008	-0.001	51.009	-0.001	-0.001	0.000	0.000	0.000	0.000
100	D	112	ARG	1	0.947	0.966	51.111	0.036	0.036	0.000	0.000	0.000	0.000
101	D	113	GLU	-1	-0.812	-0.875	52.169	-0.031	-0.031	0.000	0.000	0.000	0.000
102	D	114	GLN	0	0.012	0.019	49.502	0.001	0.001	0.000	0.000	0.000	0.000
103	D	115	VAL	0	-0.032	-0.016	46.650	-0.001	-0.001	0.000	0.000	0.000	0.000
104	D	116	SER	0	-0.080	-0.059	47.832	0.000	0.000	0.000	0.000	0.000	0.000
105	D	117	ILE	0	-0.027	0.000	48.133	0.001	0.001	0.000	0.000	0.000	0.000
106	D	118	PHE	0	-0.026	-0.015	43.889	0.001	0.001	0.000	0.000	0.000	0.000
107	D	119	PHE	0	-0.047	-0.004	41.089	-0.001	-0.001	0.000	0.000	0.000	0.000

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