FMO DATABASE

FMODB ID: 391ML

Calculation Name: 3A0J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3A0J

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLW8

Base Structure: X-ray

Registration Date: 2023-09-20

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	73
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-451764.576347
FMO2-HF: Nuclear repulsion	423396.110184
FMO2-HF: Total energy	-28368.466163
FMO2-MP2: Total energy	-28452.515561

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.
-23.841	-12.159	10.697	-8.167	-14.21	-0.081

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 : -0.025 / 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	A	3	LYS	1	0.869	0.915	3.466	0.286	3.000	0.019	-1.534	-1.200	0.004
4	A	4	GLY	0	0.012	-0.001	6.307	-0.178	-0.178	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.828	0.904	9.650	0.641	0.641	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.006	-0.005	11.539	-0.091	-0.091	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.807	0.898	13.526	0.714	0.714	0.000	0.000	0.000	0.000
8	A	8	TRP	0	0.044	0.008	16.584	0.061	0.061	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.023	-0.001	14.496	-0.049	-0.049	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.039	-0.006	18.252	0.054	0.054	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.048	0.001	19.907	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.917	-0.943	20.933	-0.103	-0.103	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.905	0.950	22.481	0.223	0.223	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.018	0.024	18.802	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.041	-0.033	16.656	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.002	-0.008	16.293	0.058	0.058	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.037	-0.010	14.661	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.013	-0.009	8.511	0.092	0.092	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.785	-0.883	12.272	-0.685	-0.685	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.758	0.854	8.697	1.820	1.820	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.842	-0.914	11.734	-0.852	-0.852	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.011	0.013	13.567	-0.048	-0.048	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.828	-0.905	11.609	-1.497	-1.497	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.058	-0.030	13.928	0.083	0.083	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.792	-0.882	13.441	-0.912	-0.912	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.023	-0.005	10.070	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.005	0.007	13.177	0.095	0.095	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.036	0.012	10.740	-0.138	-0.138	0.000	0.000	0.000	0.000
29	A	29	HIS	0	0.047	0.039	12.721	0.101	0.101	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.078	0.015	12.896	-0.049	-0.049	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.087	-0.061	13.304	0.017	0.017	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.009	0.010	9.247	0.040	0.040	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.073	-0.014	8.237	-0.177	-0.177	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.035	-0.027	4.429	0.012	0.072	-0.001	-0.001	-0.058	0.000
35	A	35	ALA	0	-0.017	-0.022	8.507	0.022	0.022	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.935	0.970	6.199	-1.294	-1.294	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.018	0.023	11.781	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.002	-0.005	12.173	-0.054	-0.054	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.954	0.965	13.558	-0.068	-0.068	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.008	-0.001	15.078	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.014	0.004	10.630	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.074	-0.053	14.786	0.030	0.030	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.850	-0.902	15.951	-0.341	-0.341	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.003	-0.005	16.396	0.050	0.050	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.778	-0.876	12.360	-0.129	-0.129	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.031	-0.005	9.907	-0.138	-0.138	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.002	-0.013	7.059	0.202	0.202	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.029	0.009	2.534	-0.475	0.265	0.312	-0.213	-0.839	0.001
49	A	49	PHE	0	-0.059	-0.029	2.779	-0.736	0.267	1.307	-0.445	-1.865	-0.003
50	A	50	ASP	-1	-0.766	-0.875	2.393	-20.321	-14.101	6.091	-4.933	-7.377	-0.079
51	A	51	VAL	0	-0.025	-0.033	4.319	1.043	1.182	0.000	-0.027	-0.111	0.000
52	A	52	GLU	-1	-0.900	-0.938	7.539	-0.786	-0.786	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.013	-0.024	10.135	0.054	0.054	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.020	0.028	14.007	0.059	0.059	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.928	0.950	15.086	0.324	0.324	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.024	-0.022	16.001	0.085	0.085	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.012	0.021	18.850	0.034	0.034	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.859	0.924	18.276	0.444	0.444	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.089	0.056	16.980	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.000	-0.006	12.021	0.043	0.043	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.052	0.033	11.913	0.153	0.153	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.024	0.008	7.938	-0.162	-0.162	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.035	-0.024	5.997	0.429	0.429	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.020	0.007	2.341	-1.326	-1.331	2.897	-0.738	-2.154	-0.002
65	A	65	VAL	0	0.010	0.012	3.237	-1.316	-0.670	0.073	-0.264	-0.454	-0.002
66	A	66	THR	0	-0.028	-0.016	3.882	0.664	0.829	-0.001	-0.012	-0.152	0.000
67	A	67	VAL	0	-0.002	0.000	5.886	-0.069	-0.069	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.044	-0.014	7.089	0.252	0.252	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.804	-0.883	9.750	0.020	0.020	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.009	0.001	13.207	-0.099	-0.099	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.007	0.009	15.331	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.743	0.849	15.021	0.114	0.114	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.951	0.981	20.394	0.053	0.053	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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