FMO DATABASE

FMODB ID: GNG41

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	OptAll
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	-599116.376497
FMO2-HF: Nuclear repulsion	564524.884566
FMO2-HF: Total energy	-34591.491931
FMO2-MP2: Total energy	-34692.739737

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.
0.77	2.313	-0.003	-0.789	-0.751	0.002

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	0.902	0.953	3.515	0.055	1.598	-0.003	-0.789	-0.751	0.002
4	A	7	LEU	0	0.035	0.026	7.015	0.216	0.216	0.000	0.000	0.000	0.000
5	A	8	SER	0	-0.042	-0.044	10.506	-0.159	-0.159	0.000	0.000	0.000	0.000
6	A	9	PRO	0	0.048	-0.001	12.321	0.031	0.031	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.056	0.038	15.631	0.006	0.006	0.000	0.000	0.000	0.000
8	A	11	ASP	-1	-0.858	-0.903	11.965	0.475	0.475	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.876	0.934	14.098	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.055	0.043	16.684	0.002	0.002	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.970	1.001	17.085	-0.294	-0.294	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.024	-0.006	14.907	0.007	0.007	0.000	0.000	0.000	0.000
13	A	16	ILE	0	0.087	0.044	19.259	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.018	-0.023	21.868	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	18	SER	0	-0.075	-0.047	21.791	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	19	MET	0	0.005	-0.001	21.175	0.002	0.002	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.022	0.002	24.815	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.804	-0.898	27.200	0.093	0.093	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.911	-0.938	25.538	0.141	0.141	0.000	0.000	0.000	0.000
20	A	23	ILE	0	-0.031	-0.014	28.911	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.046	-0.016	31.452	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.964	-0.987	30.879	0.107	0.107	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.806	-0.892	33.079	0.079	0.079	0.000	0.000	0.000	0.000
24	A	27	THR	0	-0.034	-0.044	34.730	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	28	THR	0	-0.061	-0.022	37.197	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	29	VAL	0	-0.016	0.007	34.644	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	30	PRO	0	0.023	0.015	38.099	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.981	0.983	39.371	-0.043	-0.043	0.000	0.000	0.000	0.000
29	A	32	ASN	0	-0.026	-0.027	39.929	0.003	0.003	0.000	0.000	0.000	0.000
30	A	33	ILE	0	0.063	0.037	35.254	0.000	0.000	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.808	0.929	35.211	-0.065	-0.065	0.000	0.000	0.000	0.000
32	A	35	ALA	0	0.011	0.003	35.198	0.002	0.002	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.014	0.023	35.665	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	37	ALA	0	0.027	0.016	31.150	0.000	0.000	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.826	-0.916	31.173	0.072	0.072	0.000	0.000	0.000	0.000
36	A	39	ASN	0	-0.057	-0.035	32.602	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.033	0.021	29.490	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.794	0.881	27.652	-0.087	-0.087	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.041	-0.048	28.545	0.006	0.006	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.009	0.003	30.342	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.031	-0.020	23.886	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	45	HIS	0	-0.050	-0.033	23.676	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	46	ASN	0	-0.005	-0.002	27.864	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.854	-0.942	27.108	0.046	0.046	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.978	-0.976	29.379	0.012	0.012	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.026	-0.008	29.409	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.829	-0.884	24.033	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	51	LEU	0	0.033	0.013	19.700	0.001	0.001	0.000	0.000	0.000	0.000
49	A	52	ILE	0	0.017	0.016	22.596	0.008	0.008	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.001	0.008	24.731	0.003	0.003	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.784	0.912	25.463	-0.039	-0.039	0.000	0.000	0.000	0.000
52	A	55	SER	0	0.006	-0.022	23.620	0.009	0.009	0.000	0.000	0.000	0.000
53	A	56	ALA	0	-0.002	0.003	25.928	0.003	0.003	0.000	0.000	0.000	0.000
54	A	57	THR	0	-0.036	-0.024	28.812	0.000	0.000	0.000	0.000	0.000	0.000
55	A	58	ALA	0	-0.011	-0.013	27.330	0.002	0.002	0.000	0.000	0.000	0.000
56	A	59	ILE	0	-0.003	-0.004	25.751	0.004	0.004	0.000	0.000	0.000	0.000
57	A	60	GLN	0	-0.031	-0.013	29.572	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	61	TYR	0	-0.016	-0.018	32.494	0.000	0.000	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.031	-0.017	28.210	0.003	0.003	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.892	-0.930	32.390	0.030	0.030	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.905	-0.947	34.366	0.025	0.025	0.000	0.000	0.000	0.000
62	A	65	ILE	0	-0.079	-0.034	34.846	0.000	0.000	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.006	-0.024	33.884	0.003	0.003	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.906	-0.939	36.385	0.026	0.026	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.864	-0.921	39.430	0.039	0.039	0.000	0.000	0.000	0.000
66	A	69	PRO	0	-0.035	-0.035	40.694	0.002	0.002	0.000	0.000	0.000	0.000
67	A	70	ASN	0	-0.082	-0.047	42.393	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	71	MET	0	-0.011	0.020	35.462	0.004	0.004	0.000	0.000	0.000	0.000
69	A	72	PRO	0	-0.022	0.002	36.342	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	73	ILE	0	0.040	0.014	34.377	0.002	0.002	0.000	0.000	0.000	0.000
71	A	74	HIS	0	-0.014	-0.008	31.792	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	75	THR	0	0.080	0.039	31.093	0.003	0.003	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.864	0.911	31.599	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	77	THR	0	-0.059	-0.032	27.892	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	78	GLN	0	-0.050	-0.050	27.053	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	79	ILE	0	0.035	0.013	26.825	0.004	0.004	0.000	0.000	0.000	0.000
77	A	80	TRP	0	0.010	0.019	25.122	0.003	0.003	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.007	0.013	24.088	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	82	ILE	0	0.029	0.002	23.109	0.001	0.001	0.000	0.000	0.000	0.000
80	A	83	VAL	0	0.020	0.008	23.929	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	84	SER	0	-0.001	-0.009	22.623	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.968	-0.993	18.131	0.169	0.169	0.000	0.000	0.000	0.000
83	A	86	LEU	0	-0.010	0.021	20.024	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.884	-0.929	22.360	0.007	0.007	0.000	0.000	0.000	0.000
85	A	88	THR	0	-0.155	-0.097	17.244	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	89	ILE	0	-0.074	-0.035	18.005	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.883	0.939	18.829	0.027	0.027	0.000	0.000	0.000	0.000
88	A	91	ASN	0	-0.028	-0.031	16.676	-0.005	-0.005	0.000	0.000	0.000	0.000

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