FMO DATABASE

FMODB ID: 14K3Z

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	OptHSide
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	-596589.798281
FMO2-HF: Nuclear repulsion	561998.494161
FMO2-HF: Total energy	-34591.30412
FMO2-MP2: Total energy	-34692.51921

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.
1.305	3.142	0.027	-0.857	-1.007	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 : 0.046 / q_NPA : 0.010

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	0.917	0.966	3.053	0.615	2.452	0.027	-0.857	-1.007	0.003
4	A	7	LEU	0	0.029	0.010	6.641	0.265	0.265	0.000	0.000	0.000	0.000
5	A	8	SER	0	-0.043	-0.042	9.936	-0.142	-0.142	0.000	0.000	0.000	0.000
6	A	9	PRO	0	0.051	0.004	12.106	0.030	0.030	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.045	0.025	15.715	0.009	0.009	0.000	0.000	0.000	0.000
8	A	11	ASP	-1	-0.846	-0.899	11.972	0.401	0.401	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.896	0.947	13.574	0.010	0.010	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.038	0.037	16.369	0.001	0.001	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.973	1.003	17.357	-0.249	-0.249	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.031	-0.014	14.551	0.010	0.010	0.000	0.000	0.000	0.000
13	A	16	ILE	0	0.084	0.038	18.896	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.021	-0.024	21.549	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	18	SER	0	-0.052	-0.031	21.567	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	19	MET	0	-0.009	0.001	20.786	0.003	0.003	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.036	-0.011	24.360	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.817	-0.899	26.916	0.081	0.081	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.905	-0.943	25.322	0.118	0.118	0.000	0.000	0.000	0.000
20	A	23	ILE	0	-0.021	-0.010	28.651	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.053	-0.028	31.140	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.956	-0.982	30.624	0.093	0.093	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.808	-0.880	32.765	0.068	0.068	0.000	0.000	0.000	0.000
24	A	27	THR	0	-0.058	-0.057	34.496	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	28	THR	0	-0.064	-0.021	36.808	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	29	VAL	0	-0.033	-0.004	34.628	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	30	PRO	0	0.020	0.020	38.081	0.000	0.000	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.993	0.980	39.274	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	32	ASN	0	-0.026	-0.031	39.596	0.003	0.003	0.000	0.000	0.000	0.000
30	A	33	ILE	0	0.065	0.036	35.112	0.000	0.000	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.849	0.941	35.061	-0.054	-0.054	0.000	0.000	0.000	0.000
32	A	35	ALA	0	-0.014	-0.014	35.073	0.002	0.002	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.003	0.009	35.385	0.000	0.000	0.000	0.000	0.000	0.000
34	A	37	ALA	0	0.021	0.013	30.948	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.811	-0.911	30.938	0.064	0.064	0.000	0.000	0.000	0.000
36	A	39	ASN	0	-0.034	-0.014	32.503	0.000	0.000	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.016	0.015	29.368	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.801	0.874	27.356	-0.077	-0.077	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.029	-0.036	28.243	0.005	0.005	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.015	0.004	29.941	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.044	-0.023	23.933	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	45	HIS	0	-0.038	-0.026	23.676	0.000	0.000	0.000	0.000	0.000	0.000
43	A	46	ASN	0	0.018	0.011	27.539	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.970	-1.000	27.666	0.041	0.041	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.951	-0.960	29.055	0.010	0.010	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.045	-0.016	29.091	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.891	-0.940	24.814	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	51	LEU	0	0.016	-0.007	19.323	0.001	0.001	0.000	0.000	0.000	0.000
49	A	52	ILE	0	0.010	0.010	22.292	0.005	0.005	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.014	0.017	24.514	0.002	0.002	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.853	0.943	25.068	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	55	SER	0	-0.014	-0.028	23.409	0.007	0.007	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.010	0.013	25.746	0.003	0.003	0.000	0.000	0.000	0.000
54	A	57	THR	0	-0.035	-0.023	28.715	0.001	0.001	0.000	0.000	0.000	0.000
55	A	58	ALA	0	-0.005	-0.011	27.346	0.002	0.002	0.000	0.000	0.000	0.000
56	A	59	ILE	0	0.003	-0.005	25.520	0.003	0.003	0.000	0.000	0.000	0.000
57	A	60	GLN	0	-0.037	-0.004	29.390	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	61	TYR	0	-0.010	-0.008	32.504	0.001	0.001	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.022	-0.025	28.064	0.002	0.002	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.879	-0.938	31.876	0.019	0.019	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.906	-0.940	33.982	0.017	0.017	0.000	0.000	0.000	0.000
62	A	65	ILE	0	-0.059	-0.026	34.577	0.000	0.000	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.044	-0.027	33.701	0.002	0.002	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.902	-0.946	36.117	0.017	0.017	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.902	-0.930	39.309	0.030	0.030	0.000	0.000	0.000	0.000
66	A	69	PRO	0	-0.028	-0.029	40.456	0.001	0.001	0.000	0.000	0.000	0.000
67	A	70	ASN	0	-0.086	-0.043	42.330	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	71	MET	0	0.016	0.025	35.087	0.003	0.003	0.000	0.000	0.000	0.000
69	A	72	PRO	0	-0.030	-0.003	35.996	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	73	ILE	0	0.037	0.004	34.184	0.001	0.001	0.000	0.000	0.000	0.000
71	A	74	HIS	0	-0.029	-0.032	31.802	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	75	THR	0	0.075	0.038	30.730	0.003	0.003	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.890	0.934	31.097	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	77	THR	0	-0.064	-0.025	27.402	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	78	GLN	0	-0.021	-0.027	26.717	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	79	ILE	0	0.049	0.017	26.461	0.003	0.003	0.000	0.000	0.000	0.000
77	A	80	TRP	0	-0.010	0.012	24.845	0.002	0.002	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.008	0.016	23.508	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	82	ILE	0	0.026	0.006	22.535	0.000	0.000	0.000	0.000	0.000	0.000
80	A	83	VAL	0	0.026	0.007	23.511	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	84	SER	0	0.003	-0.005	22.331	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.973	-0.995	18.361	0.115	0.115	0.000	0.000	0.000	0.000
83	A	86	LEU	0	-0.004	0.006	19.879	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.872	-0.923	22.325	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	88	THR	0	-0.177	-0.110	17.336	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	89	ILE	0	-0.087	-0.039	18.113	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.927	0.967	18.170	0.048	0.048	0.000	0.000	0.000	0.000
88	A	91	ASN	0	0.013	0.015	16.406	-0.004	-0.004	0.000	0.000	0.000	0.000

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