FMO DATABASE

FMODB ID: 2KZ6R

Calculation Name: 2QZG-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QZG

Chain ID: A

ChEMBL ID:

UniProt ID: Q6LY05

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	89
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-599197.443998
FMO2-HF: Nuclear repulsion	564455.432591
FMO2-HF: Total energy	-34742.011407
FMO2-MP2: Total energy	-34843.662073

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:ACE )

Summations of interaction energy for fragment #1(A:3: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.
1.744	2.894	-0.005	-0.572	-0.573	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.007

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	A	5	LYS	1	0.886	0.963	3.855	0.709	1.859	-0.005	-0.572	-0.573	-0.001
4	A	6	LYS	1	0.944	0.978	5.895	1.026	1.026	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.036	0.004	9.525	0.098	0.098	0.000	0.000	0.000	0.000
6	A	8	SER	0	-0.002	0.004	11.944	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	9	PRO	0	0.086	0.025	13.911	0.004	0.004	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.042	0.026	16.699	0.003	0.003	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.863	-0.945	12.478	0.042	0.042	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.921	0.959	15.338	0.177	0.177	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.067	0.045	17.960	0.003	0.003	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.961	0.987	17.272	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.043	-0.026	15.394	0.018	0.018	0.000	0.000	0.000	0.000
14	A	16	ILE	0	0.099	0.045	19.817	0.003	0.003	0.000	0.000	0.000	0.000
15	A	17	SER	0	-0.012	-0.010	22.960	0.005	0.005	0.000	0.000	0.000	0.000
16	A	18	SER	0	-0.048	-0.018	22.079	0.007	0.007	0.000	0.000	0.000	0.000
17	A	19	MET	0	-0.018	-0.002	22.221	0.001	0.001	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.037	-0.011	25.405	0.000	0.000	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.865	-0.944	27.596	0.006	0.006	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.964	-0.972	26.324	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	23	ILE	0	-0.028	-0.016	29.244	0.000	0.000	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.065	-0.032	31.955	0.001	0.001	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.941	-0.974	30.449	0.013	0.013	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.833	-0.897	33.420	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.067	-0.061	35.044	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	28	THR	0	-0.080	-0.031	37.409	0.000	0.000	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.023	0.009	35.698	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	30	PRO	0	0.025	0.021	39.133	0.002	0.002	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.978	0.969	40.461	0.002	0.002	0.000	0.000	0.000	0.000
30	A	32	ASN	0	-0.030	-0.040	40.705	0.001	0.001	0.000	0.000	0.000	0.000
31	A	33	ILE	0	0.062	0.037	36.668	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.888	0.951	36.170	0.003	0.003	0.000	0.000	0.000	0.000
33	A	35	ALA	0	-0.010	-0.010	36.138	0.001	0.001	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.002	0.010	37.090	0.000	0.000	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.025	0.011	32.146	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.842	-0.937	32.187	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	39	ASN	0	-0.065	-0.024	33.533	0.003	0.003	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.017	0.017	31.058	0.000	0.000	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.912	0.957	28.212	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	42	ASN	0	-0.007	-0.024	29.338	0.003	0.003	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.017	0.003	31.660	0.001	0.001	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.028	-0.013	25.120	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	45	HIS	0	-0.085	-0.044	24.811	0.004	0.004	0.000	0.000	0.000	0.000
44	A	46	ASN	0	0.033	0.025	28.649	0.005	0.005	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.978	-0.999	28.452	0.011	0.011	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.944	-0.959	30.347	0.001	0.001	0.000	0.000	0.000	0.000
47	A	49	GLN	0	-0.056	-0.026	31.176	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.895	-0.937	27.227	-0.029	-0.029	0.000	0.000	0.000	0.000
49	A	51	LEU	0	0.020	0.000	21.517	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	52	ILE	0	0.038	0.017	25.179	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.000	0.012	27.198	0.000	0.000	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.847	0.918	26.025	0.013	0.013	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.007	-0.022	25.779	0.000	0.000	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.011	0.017	28.068	0.000	0.000	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.041	-0.022	31.293	0.002	0.002	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.016	-0.019	29.437	0.002	0.002	0.000	0.000	0.000	0.000
57	A	59	ILE	0	0.004	-0.003	28.326	0.001	0.001	0.000	0.000	0.000	0.000
58	A	60	GLN	0	-0.001	0.024	31.864	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	61	TYR	0	-0.018	-0.013	34.414	0.002	0.002	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.024	-0.023	30.133	0.002	0.002	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.867	-0.936	34.480	-0.043	-0.043	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.926	-0.958	36.543	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.071	-0.034	36.572	0.002	0.002	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.074	-0.044	36.015	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.889	-0.952	38.493	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.926	-0.939	41.540	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	69	PRO	0	-0.021	-0.022	42.625	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	70	ASN	0	-0.076	-0.036	44.152	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	MET	0	0.005	0.021	37.141	0.000	0.000	0.000	0.000	0.000	0.000
70	A	72	PRO	0	-0.020	0.002	37.423	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	73	ILE	0	0.037	0.004	36.072	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	74	HIS	0	-0.034	-0.031	33.211	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	75	THR	0	0.070	0.035	32.405	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.922	0.966	32.970	0.029	0.029	0.000	0.000	0.000	0.000
75	A	77	THR	0	-0.062	-0.021	29.437	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	78	GLN	0	0.029	0.001	28.556	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	79	ILE	0	0.048	0.019	28.456	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	80	TRP	0	-0.002	0.014	28.211	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.005	0.023	26.040	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	82	ILE	0	0.018	0.003	24.996	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.037	0.012	25.895	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	84	SER	0	-0.008	-0.019	25.383	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.976	-0.996	20.858	-0.099	-0.099	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.013	0.010	22.653	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.890	-0.935	25.091	-0.075	-0.075	0.000	0.000	0.000	0.000
86	A	88	THR	0	-0.213	-0.126	20.698	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.077	-0.034	21.032	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.892	0.942	21.503	0.122	0.122	0.000	0.000	0.000	0.000
89	A	91	ASN	-1	-0.922	-0.953	20.612	-0.085	-0.085	0.000	0.000	0.000	0.000

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