FMO DATABASE

FMODB ID: 59LLZ

Calculation Name: 2XG8-D-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XG8

Chain ID: D

ChEMBL ID:

UniProt ID: P0A3F4

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	88
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-581051.947789
FMO2-HF: Nuclear repulsion	545062.434674
FMO2-HF: Total energy	-35989.513114
FMO2-MP2: Total energy	-36095.683013

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:ACE )

Summations of interaction energy for fragment #1(D:2:ACE )

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.
-0.125	0.836	-0.005	-0.407	-0.549	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / 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

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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	GLU	-1	-0.887	-0.889	3.849	0.273	1.234	-0.005	-0.407	-0.549	-0.001
4	D	5	ASN	0	0.015	0.002	6.627	-0.156	-0.156	0.000	0.000	0.000	0.000
5	D	6	TYR	0	-0.065	-0.069	9.281	0.162	0.162	0.000	0.000	0.000	0.000
6	D	7	LEU	0	0.009	-0.002	13.203	-0.012	-0.012	0.000	0.000	0.000	0.000
7	D	8	ASN	0	-0.002	0.002	16.730	0.035	0.035	0.000	0.000	0.000	0.000
8	D	9	HIS	0	0.025	0.007	20.207	0.005	0.005	0.000	0.000	0.000	0.000
9	D	10	PRO	0	-0.005	-0.014	22.412	0.003	0.003	0.000	0.000	0.000	0.000
10	D	11	THR	0	-0.030	0.001	25.852	0.004	0.004	0.000	0.000	0.000	0.000
11	D	12	PHE	0	-0.025	-0.029	22.829	0.005	0.005	0.000	0.000	0.000	0.000
12	D	13	GLY	0	0.050	0.039	22.207	0.003	0.003	0.000	0.000	0.000	0.000
13	D	14	LEU	0	0.009	0.022	15.502	-0.007	-0.007	0.000	0.000	0.000	0.000
14	D	15	LEU	0	-0.041	-0.025	16.138	0.026	0.026	0.000	0.000	0.000	0.000
15	D	16	TYR	0	0.015	-0.005	10.764	-0.042	-0.042	0.000	0.000	0.000	0.000
16	D	17	GLN	0	0.026	0.013	8.581	-0.057	-0.057	0.000	0.000	0.000	0.000
17	D	18	ILE	0	-0.064	-0.019	9.036	0.058	0.058	0.000	0.000	0.000	0.000
18	D	19	CYS	0	-0.028	-0.031	8.711	0.100	0.100	0.000	0.000	0.000	0.000
19	D	20	SER	0	0.002	-0.012	9.886	-0.042	-0.042	0.000	0.000	0.000	0.000
20	D	21	PHE	0	-0.096	-0.042	11.953	0.058	0.058	0.000	0.000	0.000	0.000
21	D	22	GLY	0	0.028	0.000	14.375	0.009	0.009	0.000	0.000	0.000	0.000
22	D	23	ASP	-1	-0.947	-0.951	14.964	-0.114	-0.114	0.000	0.000	0.000	0.000
23	D	24	SER	0	0.014	-0.003	16.494	0.028	0.028	0.000	0.000	0.000	0.000
24	D	25	LYS	1	0.881	0.935	16.731	0.070	0.070	0.000	0.000	0.000	0.000
25	D	26	GLU	-1	-0.840	-0.914	12.431	-0.263	-0.263	0.000	0.000	0.000	0.000
26	D	27	LEU	0	-0.051	-0.004	13.388	0.022	0.022	0.000	0.000	0.000	0.000
27	D	28	PHE	0	0.024	-0.004	12.557	-0.010	-0.010	0.000	0.000	0.000	0.000
28	D	29	ALA	0	-0.006	-0.004	14.759	0.028	0.028	0.000	0.000	0.000	0.000
29	D	30	THR	0	-0.015	-0.016	16.311	-0.017	-0.017	0.000	0.000	0.000	0.000
30	D	31	LEU	0	0.011	0.002	14.271	0.022	0.022	0.000	0.000	0.000	0.000
31	D	32	TYR	0	0.024	0.015	17.492	0.011	0.011	0.000	0.000	0.000	0.000
32	D	33	ALA	0	0.041	0.037	21.118	0.006	0.006	0.000	0.000	0.000	0.000
33	D	34	GLN	0	-0.044	-0.017	20.543	0.001	0.001	0.000	0.000	0.000	0.000
34	D	35	ARG	1	0.938	0.954	16.789	-0.062	-0.062	0.000	0.000	0.000	0.000
35	D	36	LEU	0	-0.065	-0.007	20.900	0.002	0.002	0.000	0.000	0.000	0.000
36	D	37	PHE	0	0.009	-0.006	16.417	0.002	0.002	0.000	0.000	0.000	0.000
37	D	38	PHE	0	0.013	-0.005	18.291	-0.002	-0.002	0.000	0.000	0.000	0.000
38	D	39	LEU	0	0.024	0.018	17.770	-0.008	-0.008	0.000	0.000	0.000	0.000
39	D	40	VAL	0	-0.013	-0.003	16.965	0.002	0.002	0.000	0.000	0.000	0.000
40	D	41	ALA	0	0.030	0.004	18.135	-0.005	-0.005	0.000	0.000	0.000	0.000
41	D	42	PHE	0	0.009	-0.002	16.098	0.010	0.010	0.000	0.000	0.000	0.000
42	D	43	ASP	-1	-0.790	-0.878	21.805	-0.095	-0.095	0.000	0.000	0.000	0.000
43	D	44	ALA	0	-0.001	-0.008	23.997	0.004	0.004	0.000	0.000	0.000	0.000
44	D	45	ARG	1	0.858	0.945	26.012	0.074	0.074	0.000	0.000	0.000	0.000
45	D	46	GLY	0	0.013	-0.036	26.626	0.000	0.000	0.000	0.000	0.000	0.000
46	D	47	THR	0	-0.071	-0.026	21.686	-0.006	-0.006	0.000	0.000	0.000	0.000
47	D	48	ARG	1	0.940	0.991	23.415	0.083	0.083	0.000	0.000	0.000	0.000
48	D	49	PHE	0	0.055	0.009	19.771	-0.007	-0.007	0.000	0.000	0.000	0.000
49	D	50	GLU	-1	-0.888	-0.927	22.459	-0.044	-0.044	0.000	0.000	0.000	0.000
50	D	51	PRO	0	-0.012	0.010	22.551	-0.001	-0.001	0.000	0.000	0.000	0.000
51	D	52	ILE	0	0.034	0.021	19.497	0.004	0.004	0.000	0.000	0.000	0.000
52	D	53	GLY	0	0.035	0.016	22.731	0.004	0.004	0.000	0.000	0.000	0.000
53	D	54	ARG	1	0.992	0.974	20.624	-0.069	-0.069	0.000	0.000	0.000	0.000
54	D	55	ASN	0	0.010	0.000	21.294	0.016	0.016	0.000	0.000	0.000	0.000
55	D	56	GLU	-1	-0.850	-0.916	22.428	0.015	0.015	0.000	0.000	0.000	0.000
56	D	57	ALA	0	0.032	0.018	17.963	0.006	0.006	0.000	0.000	0.000	0.000
57	D	58	ARG	1	0.912	0.949	17.847	-0.142	-0.142	0.000	0.000	0.000	0.000
58	D	59	MET	0	0.018	0.011	18.555	0.015	0.015	0.000	0.000	0.000	0.000
59	D	60	LEU	0	-0.012	0.000	17.749	0.009	0.009	0.000	0.000	0.000	0.000
60	D	61	VAL	0	0.021	0.004	12.695	0.003	0.003	0.000	0.000	0.000	0.000
61	D	62	ASP	-1	-0.845	-0.912	14.711	0.177	0.177	0.000	0.000	0.000	0.000
62	D	63	ASN	0	-0.073	-0.054	16.952	0.015	0.015	0.000	0.000	0.000	0.000
63	D	64	ARG	1	0.986	1.014	10.972	-0.006	-0.006	0.000	0.000	0.000	0.000
64	D	65	LEU	0	0.007	-0.017	11.552	0.017	0.017	0.000	0.000	0.000	0.000
65	D	66	ARG	1	0.852	0.923	13.850	-0.112	-0.112	0.000	0.000	0.000	0.000
66	D	67	GLN	0	-0.037	-0.045	15.354	0.006	0.006	0.000	0.000	0.000	0.000
67	D	68	LEU	0	0.025	0.020	9.539	-0.018	-0.018	0.000	0.000	0.000	0.000
68	D	69	ARG	1	0.894	0.963	12.869	-0.271	-0.271	0.000	0.000	0.000	0.000
69	D	70	ARG	1	0.896	0.966	14.482	-0.090	-0.090	0.000	0.000	0.000	0.000
70	D	71	ASP	-1	-0.847	-0.921	12.929	0.022	0.022	0.000	0.000	0.000	0.000
71	D	72	ALA	0	-0.001	-0.006	14.490	0.034	0.034	0.000	0.000	0.000	0.000
72	D	73	SER	0	0.105	0.048	11.162	0.003	0.003	0.000	0.000	0.000	0.000
73	D	74	LEU	0	-0.026	0.008	9.130	0.052	0.052	0.000	0.000	0.000	0.000
74	D	75	GLN	0	-0.044	-0.044	11.326	0.055	0.055	0.000	0.000	0.000	0.000
75	D	76	GLU	-1	-0.935	-0.950	14.040	0.059	0.059	0.000	0.000	0.000	0.000
76	D	77	TYR	0	-0.005	0.012	8.431	-0.008	-0.008	0.000	0.000	0.000	0.000
77	D	78	ASN	0	0.004	-0.033	11.393	0.067	0.067	0.000	0.000	0.000	0.000
78	D	79	GLN	0	-0.027	-0.004	13.107	-0.013	-0.013	0.000	0.000	0.000	0.000
79	D	80	LEU	0	0.038	0.023	13.331	-0.010	-0.010	0.000	0.000	0.000	0.000
80	D	81	GLN	0	-0.013	-0.015	11.369	0.048	0.048	0.000	0.000	0.000	0.000
81	D	82	GLN	0	-0.085	-0.046	14.478	-0.035	-0.035	0.000	0.000	0.000	0.000
82	D	83	VAL	0	-0.007	0.006	17.644	-0.016	-0.016	0.000	0.000	0.000	0.000
83	D	84	PHE	0	0.012	0.008	16.585	-0.014	-0.014	0.000	0.000	0.000	0.000
84	D	85	LYS	1	0.953	0.963	18.525	-0.155	-0.155	0.000	0.000	0.000	0.000
85	D	86	GLN	0	-0.008	-0.012	20.354	-0.018	-0.018	0.000	0.000	0.000	0.000
86	D	87	THR	0	-0.031	-0.007	21.609	-0.012	-0.012	0.000	0.000	0.000	0.000
87	D	88	PHE	0	-0.093	-0.037	20.004	-0.013	-0.013	0.000	0.000	0.000	0.000
88	D	89	LEU	-1	-0.937	-0.946	19.450	0.094	0.094	0.000	0.000	0.000	0.000

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