FMO DATABASE

FMODB ID: VRL61

Calculation Name: 2QZG-A-Xray372

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: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	88
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-596106.570415
FMO2-HF: Nuclear repulsion	561515.719917
FMO2-HF: Total energy	-34590.850499
FMO2-MP2: Total energy	-34692.072345

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:4:ALA)

Summations of interaction energy for fragment #1(A:4:ALA)

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.
1.311	3.167	0.034	-0.881	-1.009	0.003

Interaction energy analysis for fragmet #1(A:4:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.016

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	6	LYS	1	0.931	0.974	2.980	0.509	2.365	0.034	-0.881	-1.009	0.003
4	A	7	LEU	0	0.043	0.014	6.641	0.285	0.285	0.000	0.000	0.000	0.000
5	A	8	SER	0	0.006	0.012	9.936	-0.144	-0.144	0.000	0.000	0.000	0.000
6	A	9	PRO	0	0.055	0.008	12.106	0.025	0.025	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.039	0.024	15.713	0.004	0.004	0.000	0.000	0.000	0.000
8	A	11	ASP	-1	-0.900	-0.957	12.088	0.484	0.484	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.910	0.952	12.759	0.018	0.018	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.054	0.037	16.366	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.966	0.989	17.315	-0.253	-0.253	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.040	-0.024	14.548	0.011	0.011	0.000	0.000	0.000	0.000
13	A	16	ILE	0	0.093	0.041	18.899	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.013	-0.011	21.548	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	18	SER	0	-0.045	-0.016	21.781	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	19	MET	0	-0.016	-0.002	20.669	0.003	0.003	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.043	-0.014	24.358	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.860	-0.942	26.924	0.083	0.083	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.966	-0.974	25.606	0.119	0.119	0.000	0.000	0.000	0.000
20	A	23	ILE	0	-0.028	-0.016	28.657	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.062	-0.032	31.140	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.942	-0.975	30.560	0.096	0.096	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.834	-0.897	32.724	0.069	0.069	0.000	0.000	0.000	0.000
24	A	27	THR	0	-0.063	-0.060	34.501	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	28	THR	0	-0.079	-0.030	36.571	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	29	VAL	0	-0.023	0.009	34.606	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	30	PRO	0	0.025	0.021	38.083	0.000	0.000	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.978	0.969	39.275	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	32	ASN	0	-0.029	-0.040	39.596	0.003	0.003	0.000	0.000	0.000	0.000
30	A	33	ILE	0	0.063	0.037	35.183	0.000	0.000	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.887	0.951	35.066	-0.052	-0.052	0.000	0.000	0.000	0.000
32	A	35	ALA	0	-0.010	-0.010	35.073	0.002	0.002	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.006	0.012	35.317	0.000	0.000	0.000	0.000	0.000	0.000
34	A	37	ALA	0	0.018	0.008	30.877	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.835	-0.934	30.937	0.068	0.068	0.000	0.000	0.000	0.000
36	A	39	ASN	0	-0.065	-0.025	32.502	0.001	0.001	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.018	0.016	29.300	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.908	0.956	27.401	-0.084	-0.084	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.003	-0.022	28.243	0.007	0.007	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.017	0.003	29.972	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.036	-0.018	23.604	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	45	HIS	0	-0.080	-0.042	24.258	0.003	0.003	0.000	0.000	0.000	0.000
43	A	46	ASN	0	0.034	0.027	27.539	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.976	-0.999	27.481	0.051	0.051	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.937	-0.955	29.055	0.017	0.017	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.051	-0.023	29.047	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.908	-0.945	24.781	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	51	LEU	0	0.017	-0.002	19.212	0.001	0.001	0.000	0.000	0.000	0.000
49	A	52	ILE	0	0.011	0.000	22.088	0.004	0.004	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.009	0.019	24.448	0.001	0.001	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.854	0.922	24.784	-0.040	-0.040	0.000	0.000	0.000	0.000
52	A	55	SER	0	-0.006	-0.021	23.411	0.006	0.006	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.013	0.017	25.746	0.002	0.002	0.000	0.000	0.000	0.000
54	A	57	THR	0	-0.038	-0.020	28.705	0.000	0.000	0.000	0.000	0.000	0.000
55	A	58	ALA	0	-0.010	-0.016	27.354	0.001	0.001	0.000	0.000	0.000	0.000
56	A	59	ILE	0	0.002	-0.004	25.501	0.002	0.002	0.000	0.000	0.000	0.000
57	A	60	GLN	0	-0.002	0.023	29.380	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	61	TYR	0	-0.016	-0.011	32.493	0.001	0.001	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.022	-0.022	28.160	0.002	0.002	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.870	-0.938	31.738	0.018	0.018	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.925	-0.958	33.972	0.018	0.018	0.000	0.000	0.000	0.000
62	A	65	ILE	0	-0.071	-0.033	34.495	0.000	0.000	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.071	-0.043	33.603	0.002	0.002	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.889	-0.953	36.109	0.016	0.016	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.925	-0.938	39.299	0.029	0.029	0.000	0.000	0.000	0.000
66	A	69	PRO	0	-0.021	-0.022	40.451	0.001	0.001	0.000	0.000	0.000	0.000
67	A	70	ASN	0	-0.075	-0.035	42.327	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	71	MET	0	0.007	0.023	35.027	0.003	0.003	0.000	0.000	0.000	0.000
69	A	72	PRO	0	-0.022	0.001	35.915	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	73	ILE	0	0.039	0.004	34.204	0.001	0.001	0.000	0.000	0.000	0.000
71	A	74	HIS	0	-0.033	-0.031	31.828	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	75	THR	0	0.070	0.036	30.729	0.003	0.003	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.924	0.967	31.094	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	77	THR	0	-0.064	-0.022	27.404	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	78	GLN	0	0.030	0.002	26.718	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	79	ILE	0	0.049	0.019	26.457	0.003	0.003	0.000	0.000	0.000	0.000
77	A	80	TRP	0	-0.004	0.012	25.327	0.001	0.001	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.004	0.023	23.500	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	82	ILE	0	0.021	0.005	22.528	0.000	0.000	0.000	0.000	0.000	0.000
80	A	83	VAL	0	0.036	0.012	23.503	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	84	SER	0	-0.006	-0.019	22.421	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.970	-0.993	18.319	0.110	0.110	0.000	0.000	0.000	0.000
83	A	86	LEU	0	-0.013	0.011	19.867	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.888	-0.935	22.312	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	88	THR	0	-0.206	-0.121	17.309	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	89	ILE	0	-0.067	-0.025	18.021	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.929	0.961	18.003	0.055	0.055	0.000	0.000	0.000	0.000
88	A	91	ASN	0	-0.002	0.004	17.053	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ALA)