FMO DATABASE

FMODB ID: R13R8

Calculation Name: 2QYW-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QYW

Chain ID: A

ChEMBL ID:

UniProt ID: O88384

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	97
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-693456.224155
FMO2-HF: Nuclear repulsion	653647.33073
FMO2-HF: Total energy	-39808.893425
FMO2-MP2: Total energy	-39923.992246

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:0:ACE )

Summations of interaction energy for fragment #1(A:0: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.
1.248	2.381	-0.005	-0.503	-0.624	-0.001

Interaction energy analysis for fragmet #1(A:0:ACE )

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 : 0.001

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	2	ALA	0	0.062	0.026	3.828	0.548	1.581	-0.005	-0.493	-0.535	-0.001
4	A	3	ALA	0	0.049	0.032	4.419	0.088	0.188	0.000	-0.010	-0.089	0.000
5	A	4	SER	0	-0.054	-0.023	5.503	0.242	0.242	0.000	0.000	0.000	0.000
6	A	5	ALA	0	0.017	0.012	7.408	0.174	0.174	0.000	0.000	0.000	0.000
7	A	6	ALA	0	0.072	0.028	9.013	0.118	0.118	0.000	0.000	0.000	0.000
8	A	7	SER	0	-0.018	-0.021	9.439	0.071	0.071	0.000	0.000	0.000	0.000
9	A	8	SER	0	-0.017	-0.010	11.401	0.050	0.050	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.953	-0.973	13.298	-0.247	-0.247	0.000	0.000	0.000	0.000
11	A	10	HIS	0	-0.027	-0.001	14.570	0.031	0.031	0.000	0.000	0.000	0.000
12	A	11	PHE	0	0.017	-0.005	15.783	0.021	0.021	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.950	-0.982	17.489	-0.178	-0.178	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.942	0.975	18.779	0.130	0.130	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.033	0.023	19.468	0.011	0.011	0.000	0.000	0.000	0.000
16	A	15	HIS	0	0.013	0.048	21.859	0.021	0.021	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.897	-0.964	23.552	-0.100	-0.100	0.000	0.000	0.000	0.000
18	A	17	ILE	0	-0.002	0.002	24.453	0.009	0.009	0.000	0.000	0.000	0.000
19	A	18	PHE	0	-0.021	-0.014	26.431	0.006	0.006	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.875	0.929	27.698	0.083	0.083	0.000	0.000	0.000	0.000
21	A	20	GLY	0	0.081	0.053	29.691	0.004	0.004	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.048	0.023	30.018	0.004	0.004	0.000	0.000	0.000	0.000
23	A	22	LEU	0	-0.081	-0.042	32.174	0.004	0.004	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.923	-0.960	32.760	-0.060	-0.060	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.942	-0.964	35.847	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.074	-0.048	35.575	0.003	0.003	0.000	0.000	0.000	0.000
27	A	26	GLN	0	-0.010	-0.030	36.330	0.002	0.002	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.015	0.017	40.027	0.001	0.001	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.055	-0.026	41.882	0.002	0.002	0.000	0.000	0.000	0.000
30	A	29	PRO	0	0.073	0.033	43.596	0.002	0.002	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.896	-0.948	46.452	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.871	0.956	41.036	0.033	0.033	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.008	0.003	47.955	0.002	0.002	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.059	-0.020	50.110	0.001	0.001	0.000	0.000	0.000	0.000
35	A	34	GLY	0	-0.037	-0.005	51.913	0.001	0.001	0.000	0.000	0.000	0.000
36	A	35	THR	0	-0.058	-0.036	51.092	0.001	0.001	0.000	0.000	0.000	0.000
37	A	36	ALA	0	-0.034	-0.012	53.976	0.000	0.000	0.000	0.000	0.000	0.000
38	A	37	GLY	0	0.044	0.009	56.601	0.000	0.000	0.000	0.000	0.000	0.000
39	A	38	THR	0	-0.029	-0.020	57.246	0.000	0.000	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.924	-0.990	54.438	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-0.945	-0.965	52.284	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	41	LYS	1	1.008	1.004	50.843	0.015	0.015	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.918	0.959	49.990	0.010	0.010	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.941	0.986	46.128	0.015	0.015	0.000	0.000	0.000	0.000
45	A	44	LEU	0	0.034	0.019	45.385	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	45	VAL	0	0.000	-0.002	45.036	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	46	ARG	1	0.936	0.962	44.474	0.010	0.010	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.848	-0.919	42.037	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	48	PHE	0	-0.052	-0.029	40.398	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.840	-0.927	39.624	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.972	-0.982	38.593	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	51	LYS	1	1.043	1.022	35.769	0.029	0.029	0.000	0.000	0.000	0.000
53	A	52	GLN	0	0.004	0.020	34.750	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	53	GLN	0	-0.061	-0.023	34.584	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	54	GLU	-1	-0.856	-0.923	31.758	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	55	ALA	0	-0.032	-0.005	30.328	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	56	ASN	0	-0.072	-0.061	29.864	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.922	-0.957	28.812	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	58	THR	0	0.027	0.007	25.324	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.029	-0.026	24.917	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.004	0.007	25.247	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	61	GLU	-1	-0.911	-0.952	22.129	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	62	MET	0	-0.062	-0.017	20.830	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	63	GLU	-1	-0.981	-1.010	20.587	-0.064	-0.064	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.902	-0.949	19.850	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.884	-0.944	15.285	-0.092	-0.092	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.088	-0.065	16.280	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.812	0.909	18.131	0.029	0.029	0.000	0.000	0.000	0.000
69	A	68	TYR	0	-0.029	-0.009	13.921	0.017	0.017	0.000	0.000	0.000	0.000
70	A	69	ALA	0	0.013	0.041	13.268	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	70	PRO	0	-0.003	-0.010	11.654	0.028	0.028	0.000	0.000	0.000	0.000
72	A	71	LEU	0	0.075	0.006	13.865	0.015	0.015	0.000	0.000	0.000	0.000
73	A	72	THR	0	-0.060	-0.032	14.990	0.014	0.014	0.000	0.000	0.000	0.000
74	A	73	PHE	0	0.040	0.037	15.582	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	74	ARG	1	1.000	1.003	17.456	0.104	0.104	0.000	0.000	0.000	0.000
76	A	75	ASN	0	-0.030	-0.016	19.303	0.022	0.022	0.000	0.000	0.000	0.000
77	A	76	PRO	0	-0.003	-0.002	20.719	0.016	0.016	0.000	0.000	0.000	0.000
78	A	77	MET	0	0.021	0.018	19.960	0.018	0.018	0.000	0.000	0.000	0.000
79	A	78	MET	0	0.035	0.022	21.753	0.015	0.015	0.000	0.000	0.000	0.000
80	A	79	SER	0	-0.070	-0.026	24.722	0.014	0.014	0.000	0.000	0.000	0.000
81	A	80	LYS	1	0.964	0.988	25.630	0.107	0.107	0.000	0.000	0.000	0.000
82	A	81	LEU	0	0.062	0.026	23.391	0.008	0.008	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.929	0.968	27.459	0.067	0.067	0.000	0.000	0.000	0.000
84	A	83	ASN	0	-0.072	-0.058	30.533	0.009	0.009	0.000	0.000	0.000	0.000
85	A	84	TYR	0	0.044	-0.004	26.581	0.005	0.005	0.000	0.000	0.000	0.000
86	A	85	ARG	1	1.004	1.003	29.613	0.053	0.053	0.000	0.000	0.000	0.000
87	A	86	LYS	1	0.839	0.927	33.140	0.052	0.052	0.000	0.000	0.000	0.000
88	A	87	ASP	-1	-0.841	-0.923	33.990	-0.054	-0.054	0.000	0.000	0.000	0.000
89	A	88	LEU	0	0.020	0.014	32.454	0.003	0.003	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.023	-0.022	36.646	0.003	0.003	0.000	0.000	0.000	0.000
91	A	90	LYS	1	0.896	0.945	39.137	0.042	0.042	0.000	0.000	0.000	0.000
92	A	91	LEU	0	0.059	0.029	37.943	0.002	0.002	0.000	0.000	0.000	0.000
93	A	92	HIS	0	-0.069	-0.047	40.529	0.003	0.003	0.000	0.000	0.000	0.000
94	A	93	ARG	1	0.851	0.928	42.293	0.028	0.028	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.941	-0.969	44.138	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.045	-0.009	44.000	0.001	0.001	0.000	0.000	0.000	0.000
97	A	96	ARG	0	-0.109	-0.042	45.673	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )