FMO DATABASE

FMODB ID: ZV9RN

Calculation Name: 3ON1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ON1

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KA76

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:

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	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-706747.899674
FMO2-HF: Nuclear repulsion	669762.543229
FMO2-HF: Total energy	-36985.356445
FMO2-MP2: Total energy	-37094.833763

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:3:GLU)

Summations of interaction energy for fragment #1(A:3:GLU)

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.
-157.372	-155.159	0.027	-0.983	-1.257	0.006

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.930 / q_NPA : -0.973

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	5	LYS	1	0.955	0.966	3.859	-30.940	-29.515	-0.007	-0.654	-0.763	0.004
4	A	6	TRP	0	0.079	0.023	6.483	-0.879	-0.879	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.006	0.014	3.688	-3.029	-2.326	0.035	-0.310	-0.429	0.002
6	A	8	SER	0	0.010	0.006	4.080	-3.242	-3.157	-0.001	-0.019	-0.065	0.000
7	A	9	LEU	0	0.009	0.004	5.750	-2.779	-2.779	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.020	0.011	8.916	-2.093	-2.093	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.083	0.040	8.702	-1.695	-1.695	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.073	-0.039	9.849	-1.833	-1.833	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.034	0.020	11.947	-1.396	-1.396	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.032	-0.020	13.141	-1.217	-1.217	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.920	0.967	10.435	-21.369	-21.369	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.009	0.009	15.483	-0.858	-0.858	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.954	0.978	17.698	-13.266	-13.266	0.000	0.000	0.000	0.000
16	A	18	GLN	0	0.007	-0.001	18.153	-0.852	-0.852	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.017	0.006	14.014	0.171	0.171	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.004	0.012	18.746	-0.672	-0.672	0.000	0.000	0.000	0.000
19	A	21	THR	0	-0.023	-0.007	17.329	0.692	0.692	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.041	0.027	20.131	-0.550	-0.550	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.789	-0.882	22.268	10.799	10.799	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.753	-0.871	24.532	9.738	9.738	0.000	0.000	0.000	0.000
23	A	25	GLN	0	-0.061	-0.031	23.552	-0.422	-0.422	0.000	0.000	0.000	0.000
24	A	26	VAL	0	0.004	-0.001	20.905	-0.094	-0.094	0.000	0.000	0.000	0.000
25	A	27	VAL	0	0.050	0.024	24.293	-0.150	-0.150	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.944	0.981	27.393	-9.441	-9.441	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.016	0.011	25.394	-0.225	-0.225	0.000	0.000	0.000	0.000
28	A	30	VAL	0	0.001	-0.008	24.901	-0.128	-0.128	0.000	0.000	0.000	0.000
29	A	31	GLN	0	0.016	0.011	27.467	-0.400	-0.400	0.000	0.000	0.000	0.000
30	A	32	ASN	0	-0.079	-0.042	30.402	-0.491	-0.491	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.042	0.029	29.409	-0.104	-0.104	0.000	0.000	0.000	0.000
32	A	34	GLN	0	-0.061	-0.032	27.082	0.217	0.217	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.050	-0.041	21.872	0.442	0.442	0.000	0.000	0.000	0.000
34	A	36	THR	0	0.009	-0.007	21.856	-0.407	-0.407	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.030	-0.008	15.927	0.240	0.240	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.011	0.000	19.262	0.081	0.081	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.009	-0.005	12.845	0.352	0.352	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.008	0.002	16.299	-0.187	-0.187	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.005	-0.019	14.322	1.176	1.176	0.000	0.000	0.000	0.000
40	A	42	SER	0	0.038	-0.010	13.351	-1.353	-1.353	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.766	-0.827	15.162	16.798	16.798	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.007	0.002	17.880	-0.637	-0.637	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.043	0.025	19.888	-0.174	-0.174	0.000	0.000	0.000	0.000
44	A	46	ILE	0	0.061	0.018	23.678	0.087	0.087	0.000	0.000	0.000	0.000
45	A	47	HIS	0	0.058	0.042	25.602	-0.038	-0.038	0.000	0.000	0.000	0.000
46	A	48	THR	0	0.001	-0.011	22.506	-0.055	-0.055	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.809	0.883	19.458	-14.107	-14.107	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.866	0.936	23.692	-10.078	-10.078	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.872	0.921	27.269	-9.951	-9.951	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.017	-0.020	22.544	-0.125	-0.125	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.020	0.017	22.702	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.856	-0.924	25.931	9.648	9.648	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.853	0.927	28.207	-9.216	-9.216	0.000	0.000	0.000	0.000
54	A	56	CYS	0	-0.054	-0.034	24.845	-0.040	-0.040	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.037	0.025	27.063	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	58	SER	0	-0.057	-0.045	28.975	-0.299	-0.299	0.000	0.000	0.000	0.000
57	A	59	TYR	0	-0.061	-0.024	29.420	-0.285	-0.285	0.000	0.000	0.000	0.000
58	A	60	GLN	0	-0.024	-0.005	28.923	0.131	0.131	0.000	0.000	0.000	0.000
59	A	61	ILE	0	-0.026	0.008	23.419	0.313	0.313	0.000	0.000	0.000	0.000
60	A	62	PRO	0	0.005	0.006	20.977	0.118	0.118	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.024	-0.012	20.216	0.263	0.263	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.769	0.874	15.517	-15.526	-15.526	0.000	0.000	0.000	0.000
63	A	65	VAL	0	0.001	-0.010	16.511	-0.251	-0.251	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.024	0.022	11.131	0.426	0.426	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.017	0.004	9.623	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	68	ASN	0	0.087	0.053	10.178	-0.877	-0.877	0.000	0.000	0.000	0.000
67	A	69	ARG	1	0.879	0.913	11.329	-14.133	-14.133	0.000	0.000	0.000	0.000
68	A	70	GLN	0	0.032	0.008	11.210	0.707	0.707	0.000	0.000	0.000	0.000
69	A	71	MET	0	-0.049	-0.003	5.571	0.430	0.430	0.000	0.000	0.000	0.000
70	A	72	LEU	0	0.008	0.007	8.233	1.105	1.105	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.012	-0.007	10.646	-0.621	-0.621	0.000	0.000	0.000	0.000
72	A	74	ARG	1	1.001	0.996	5.468	-33.009	-33.009	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.010	0.007	7.372	0.332	0.332	0.000	0.000	0.000	0.000
74	A	76	ILE	0	-0.021	0.000	8.323	-1.099	-1.099	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.008	0.017	10.811	-1.708	-1.708	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.765	0.862	12.391	-18.635	-18.635	0.000	0.000	0.000	0.000
77	A	79	HIS	0	0.068	0.036	12.775	1.741	1.741	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.808	-0.910	13.628	17.090	17.090	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.832	0.894	14.500	-16.006	-16.006	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.048	0.027	15.062	0.738	0.738	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.030	0.011	17.653	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	84	ILE	0	-0.012	-0.003	13.353	-0.263	-0.263	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.034	0.022	17.527	-0.139	-0.139	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.046	-0.030	16.400	0.241	0.241	0.000	0.000	0.000	0.000
85	A	87	LYS	1	0.895	0.937	19.150	-12.879	-12.879	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.777	-0.860	19.591	12.964	12.964	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.072	0.046	20.184	0.584	0.584	0.000	0.000	0.000	0.000
88	A	90	GLY	0	-0.036	-0.024	20.060	0.159	0.159	0.000	0.000	0.000	0.000
89	A	91	PHE	0	-0.002	-0.028	13.365	0.614	0.614	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.018	-0.009	15.994	0.781	0.781	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.989	0.998	17.822	-12.079	-12.079	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.949	0.983	13.319	-18.213	-18.213	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.010	-0.022	11.236	1.122	1.122	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.003	0.000	13.743	0.754	0.754	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.047	0.015	15.898	0.422	0.422	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.067	-0.036	9.984	0.494	0.494	0.000	0.000	0.000	0.000
97	A	99	ILE	0	-0.055	-0.028	11.333	1.800	1.800	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.830	-0.879	13.154	15.799	15.799	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.934	-0.955	10.970	23.683	23.683	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)