FMO DATABASE

FMODB ID: 5JZ7Z

Calculation Name: 2QAZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QAZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9A6J2

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

Apendix: None

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	116
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-890381.448722
FMO2-HF: Nuclear repulsion	845947.992722
FMO2-HF: Total energy	-44433.456
FMO2-MP2: Total energy	-44564.353727

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:8:GLU)

Summations of interaction energy for fragment #1(A:8:GLU)

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.
-37.476	-35.558	-0.005	-0.772	-1.142	0.001

Interaction energy analysis for fragmet #1(A:8:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.957 / q_NPA : -0.994

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	10	LEU	0	-0.014	-0.020	3.595	0.183	2.101	-0.005	-0.772	-1.142	0.001
4	A	11	MET	0	-0.034	-0.002	5.480	-2.195	-2.195	0.000	0.000	0.000	0.000
5	A	12	GLN	0	-0.011	0.003	6.014	-2.705	-2.705	0.000	0.000	0.000	0.000
6	A	13	TYR	0	0.058	0.011	7.358	-2.806	-2.806	0.000	0.000	0.000	0.000
7	A	14	GLU	-1	-0.927	-0.955	7.946	23.844	23.844	0.000	0.000	0.000	0.000
8	A	15	ALA	0	-0.008	-0.008	9.544	-1.832	-1.832	0.000	0.000	0.000	0.000
9	A	16	MET	0	-0.007	-0.007	11.223	-2.202	-2.202	0.000	0.000	0.000	0.000
10	A	17	ALA	0	-0.005	-0.002	13.082	-1.723	-1.723	0.000	0.000	0.000	0.000
11	A	18	GLN	0	-0.013	-0.010	13.657	-1.540	-1.540	0.000	0.000	0.000	0.000
12	A	19	ASP	-1	-0.873	-0.925	15.450	15.383	15.383	0.000	0.000	0.000	0.000
13	A	20	ALA	0	0.043	0.023	17.209	-1.175	-1.175	0.000	0.000	0.000	0.000
14	A	21	LEU	0	-0.003	-0.004	18.048	-1.153	-1.153	0.000	0.000	0.000	0.000
15	A	22	ARG	1	0.791	0.894	18.518	-16.293	-16.293	0.000	0.000	0.000	0.000
16	A	23	GLY	0	-0.052	-0.038	22.637	-0.697	-0.697	0.000	0.000	0.000	0.000
17	A	24	VAL	0	-0.009	-0.006	23.701	-0.608	-0.608	0.000	0.000	0.000	0.000
18	A	25	VAL	0	0.001	0.009	25.315	-0.538	-0.538	0.000	0.000	0.000	0.000
19	A	26	LYS	1	0.892	0.964	26.927	-11.621	-11.621	0.000	0.000	0.000	0.000
20	A	27	ALA	0	0.019	0.001	28.879	-0.458	-0.458	0.000	0.000	0.000	0.000
21	A	28	ALA	0	-0.013	-0.001	30.231	-0.403	-0.403	0.000	0.000	0.000	0.000
22	A	29	LEU	0	0.028	0.003	31.438	-0.392	-0.392	0.000	0.000	0.000	0.000
23	A	30	LYS	1	0.846	0.925	32.688	-9.564	-9.564	0.000	0.000	0.000	0.000
24	A	31	LYS	1	0.933	0.968	32.794	-9.522	-9.522	0.000	0.000	0.000	0.000
25	A	32	ALA	0	-0.021	-0.004	36.215	-0.222	-0.222	0.000	0.000	0.000	0.000
26	A	33	ALA	0	-0.014	-0.010	38.022	-0.195	-0.195	0.000	0.000	0.000	0.000
27	A	34	ALA	0	-0.028	0.016	39.825	-0.198	-0.198	0.000	0.000	0.000	0.000
28	A	35	PRO	0	0.012	-0.019	41.500	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	36	GLY	0	0.003	0.001	43.736	0.054	0.054	0.000	0.000	0.000	0.000
30	A	37	GLY	0	-0.011	0.020	41.195	0.007	0.007	0.000	0.000	0.000	0.000
31	A	38	LEU	0	-0.046	-0.031	35.479	0.139	0.139	0.000	0.000	0.000	0.000
32	A	39	PRO	0	0.001	0.006	37.446	-0.145	-0.145	0.000	0.000	0.000	0.000
33	A	40	GLU	-1	-0.876	-0.919	39.198	7.260	7.260	0.000	0.000	0.000	0.000
34	A	41	PRO	0	-0.043	-0.030	38.416	0.001	0.001	0.000	0.000	0.000	0.000
35	A	42	HIS	1	0.826	0.888	33.593	-8.892	-8.892	0.000	0.000	0.000	0.000
36	A	43	HIS	0	-0.038	-0.021	35.284	-0.098	-0.098	0.000	0.000	0.000	0.000
37	A	44	LEU	0	-0.033	-0.020	31.619	0.280	0.280	0.000	0.000	0.000	0.000
38	A	45	TYR	0	0.017	0.028	29.709	-0.249	-0.249	0.000	0.000	0.000	0.000
39	A	46	ILE	0	-0.018	-0.023	28.098	0.379	0.379	0.000	0.000	0.000	0.000
40	A	47	THR	0	0.026	0.030	25.392	-0.451	-0.451	0.000	0.000	0.000	0.000
41	A	48	PHE	0	-0.002	0.004	25.513	0.400	0.400	0.000	0.000	0.000	0.000
42	A	49	LYS	1	0.962	0.982	21.732	-14.155	-14.155	0.000	0.000	0.000	0.000
43	A	50	THR	0	-0.030	-0.030	26.054	-0.157	-0.157	0.000	0.000	0.000	0.000
44	A	51	LYS	1	0.913	0.944	28.032	-10.475	-10.475	0.000	0.000	0.000	0.000
45	A	52	ALA	0	-0.018	0.025	25.227	0.105	0.105	0.000	0.000	0.000	0.000
46	A	53	ALA	0	0.047	0.006	26.582	-0.448	-0.448	0.000	0.000	0.000	0.000
47	A	54	GLY	0	0.004	-0.007	28.468	0.191	0.191	0.000	0.000	0.000	0.000
48	A	55	VAL	0	-0.048	-0.005	29.030	-0.268	-0.268	0.000	0.000	0.000	0.000
49	A	56	SER	0	-0.048	-0.022	31.801	-0.221	-0.221	0.000	0.000	0.000	0.000
50	A	57	GLY	0	0.081	0.024	35.491	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	58	PRO	0	-0.040	-0.020	38.217	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	59	GLN	0	0.092	0.043	38.718	0.042	0.042	0.000	0.000	0.000	0.000
53	A	60	ASP	-1	-0.892	-0.932	39.031	7.547	7.547	0.000	0.000	0.000	0.000
54	A	61	LEU	0	-0.074	-0.032	37.479	0.013	0.013	0.000	0.000	0.000	0.000
55	A	62	LEU	0	0.044	0.004	33.611	0.172	0.172	0.000	0.000	0.000	0.000
56	A	63	SER	0	-0.037	-0.024	34.617	0.288	0.288	0.000	0.000	0.000	0.000
57	A	64	LYS	1	0.889	0.952	35.961	-7.845	-7.845	0.000	0.000	0.000	0.000
58	A	65	TYR	0	-0.050	-0.014	32.077	-0.087	-0.087	0.000	0.000	0.000	0.000
59	A	66	PRO	0	0.018	-0.001	30.599	0.212	0.212	0.000	0.000	0.000	0.000
60	A	67	ASP	-1	-0.863	-0.938	25.656	12.162	12.162	0.000	0.000	0.000	0.000
61	A	68	GLU	-1	-0.844	-0.924	22.765	13.873	13.873	0.000	0.000	0.000	0.000
62	A	69	MET	0	-0.026	-0.003	27.444	-0.472	-0.472	0.000	0.000	0.000	0.000
63	A	70	THR	0	-0.021	-0.020	28.459	0.285	0.285	0.000	0.000	0.000	0.000
64	A	71	ILE	0	-0.056	-0.023	30.738	-0.413	-0.413	0.000	0.000	0.000	0.000
65	A	72	VAL	0	0.017	-0.012	32.569	0.262	0.262	0.000	0.000	0.000	0.000
66	A	73	LEU	0	-0.054	-0.005	34.580	-0.293	-0.293	0.000	0.000	0.000	0.000
67	A	74	GLN	0	0.054	0.002	36.813	0.165	0.165	0.000	0.000	0.000	0.000
68	A	75	HIS	0	0.067	0.033	39.441	-0.084	-0.084	0.000	0.000	0.000	0.000
69	A	76	GLN	0	-0.074	-0.037	42.645	-0.181	-0.181	0.000	0.000	0.000	0.000
70	A	77	TYR	0	0.005	0.007	40.089	0.165	0.165	0.000	0.000	0.000	0.000
71	A	78	TRP	0	0.003	-0.004	42.060	-0.076	-0.076	0.000	0.000	0.000	0.000
72	A	79	ASP	-1	-0.912	-0.951	42.271	7.212	7.212	0.000	0.000	0.000	0.000
73	A	80	LEU	0	0.010	0.015	35.925	0.128	0.128	0.000	0.000	0.000	0.000
74	A	81	ALA	0	0.016	0.002	38.459	-0.121	-0.121	0.000	0.000	0.000	0.000
75	A	82	PRO	0	0.009	0.004	34.047	0.196	0.196	0.000	0.000	0.000	0.000
76	A	83	GLY	0	0.066	0.036	34.346	-0.116	-0.116	0.000	0.000	0.000	0.000
77	A	84	GLU	-1	-0.856	-0.953	29.979	10.390	10.390	0.000	0.000	0.000	0.000
78	A	85	THR	0	-0.029	-0.017	28.562	0.422	0.422	0.000	0.000	0.000	0.000
79	A	86	PHE	0	0.007	0.005	29.176	0.355	0.355	0.000	0.000	0.000	0.000
80	A	87	PHE	0	0.000	0.023	29.922	-0.275	-0.275	0.000	0.000	0.000	0.000
81	A	88	SER	0	0.014	0.010	34.094	0.039	0.039	0.000	0.000	0.000	0.000
82	A	89	VAL	0	-0.003	0.008	36.261	-0.082	-0.082	0.000	0.000	0.000	0.000
83	A	90	THR	0	0.011	0.023	38.826	0.074	0.074	0.000	0.000	0.000	0.000
84	A	91	LEU	0	0.086	0.040	36.471	-0.044	-0.044	0.000	0.000	0.000	0.000
85	A	92	LYS	1	0.934	0.971	41.099	-6.858	-6.858	0.000	0.000	0.000	0.000
86	A	93	PHE	0	0.053	0.015	37.049	0.134	0.134	0.000	0.000	0.000	0.000
87	A	94	GLY	0	0.020	0.020	42.456	-0.138	-0.138	0.000	0.000	0.000	0.000
88	A	95	GLY	0	0.002	-0.002	45.126	-0.157	-0.157	0.000	0.000	0.000	0.000
89	A	96	GLN	0	0.001	-0.015	45.669	-0.171	-0.171	0.000	0.000	0.000	0.000
90	A	97	PRO	0	-0.015	0.014	44.517	0.223	0.223	0.000	0.000	0.000	0.000
91	A	98	LYS	1	0.916	0.944	41.489	-7.352	-7.352	0.000	0.000	0.000	0.000
92	A	99	ARG	1	0.886	0.924	40.443	-7.643	-7.643	0.000	0.000	0.000	0.000
93	A	100	LEU	0	-0.003	0.004	34.782	0.041	0.041	0.000	0.000	0.000	0.000
94	A	101	SER	0	0.008	-0.005	35.171	-0.161	-0.161	0.000	0.000	0.000	0.000
95	A	102	VAL	0	0.026	0.017	29.046	0.091	0.091	0.000	0.000	0.000	0.000
96	A	103	PRO	0	0.024	0.004	27.537	-0.064	-0.064	0.000	0.000	0.000	0.000
97	A	104	TYR	0	0.012	-0.014	25.612	0.265	0.265	0.000	0.000	0.000	0.000
98	A	105	ALA	0	0.019	0.008	23.070	0.457	0.457	0.000	0.000	0.000	0.000
99	A	106	ALA	0	-0.003	0.008	22.653	0.543	0.543	0.000	0.000	0.000	0.000
100	A	107	LEU	0	-0.050	-0.017	23.633	-0.080	-0.080	0.000	0.000	0.000	0.000
101	A	108	THR	0	0.041	0.007	20.805	0.418	0.418	0.000	0.000	0.000	0.000
102	A	109	ARG	1	0.916	0.968	20.967	-13.257	-13.257	0.000	0.000	0.000	0.000
103	A	110	PHE	0	0.019	0.010	23.437	-0.613	-0.613	0.000	0.000	0.000	0.000
104	A	111	TYR	0	0.027	0.006	25.230	0.397	0.397	0.000	0.000	0.000	0.000
105	A	112	ASP	-1	-0.768	-0.866	27.816	9.249	9.249	0.000	0.000	0.000	0.000
106	A	113	PRO	0	0.012	-0.019	30.533	0.131	0.131	0.000	0.000	0.000	0.000
107	A	114	SER	0	-0.026	0.007	32.344	-0.128	-0.128	0.000	0.000	0.000	0.000
108	A	115	VAL	0	-0.029	-0.023	29.801	-0.170	-0.170	0.000	0.000	0.000	0.000
109	A	116	GLN	0	-0.028	-0.005	28.137	0.508	0.508	0.000	0.000	0.000	0.000
110	A	117	PHE	0	0.008	0.023	23.821	0.439	0.439	0.000	0.000	0.000	0.000
111	A	118	ALA	0	0.007	-0.016	23.013	-0.233	-0.233	0.000	0.000	0.000	0.000
112	A	119	LEU	0	-0.030	-0.003	20.619	0.442	0.442	0.000	0.000	0.000	0.000
113	A	120	GLN	0	0.018	0.000	17.844	-1.388	-1.388	0.000	0.000	0.000	0.000
114	A	121	PHE	0	-0.041	-0.022	17.796	0.336	0.336	0.000	0.000	0.000	0.000
115	A	122	SER	0	0.032	0.026	14.112	-0.564	-0.564	0.000	0.000	0.000	0.000
116	A	123	ALA	0	-0.018	-0.001	16.302	-0.643	-0.643	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLU)