FMO DATABASE

FMODB ID: VQ831

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

Total energy (hartree)

FMO2-HF: Electronic energy	-890873.409305
FMO2-HF: Nuclear repulsion	846439.082744
FMO2-HF: Total energy	-44434.326561
FMO2-MP2: Total energy	-44565.15417

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.
-38.008	-36.123	0.05	-0.732	-1.203	0.002

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 : -0.955 / q_NPA : -0.989

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

Sort

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	0.024	-0.001	3.082	-0.763	1.122	0.050	-0.732	-1.203	0.002
4	A	11	MET	0	-0.054	-0.007	5.424	-2.292	-2.292	0.000	0.000	0.000	0.000
5	A	12	GLN	0	-0.038	-0.019	6.215	-2.335	-2.335	0.000	0.000	0.000	0.000
6	A	13	TYR	0	0.029	0.005	7.611	-3.237	-3.237	0.000	0.000	0.000	0.000
7	A	14	GLU	-1	-0.905	-0.950	8.221	23.305	23.305	0.000	0.000	0.000	0.000
8	A	15	ALA	0	-0.014	-0.007	9.978	-1.845	-1.845	0.000	0.000	0.000	0.000
9	A	16	MET	0	-0.020	-0.011	11.672	-2.044	-2.044	0.000	0.000	0.000	0.000
10	A	17	ALA	0	0.005	0.003	13.566	-1.635	-1.635	0.000	0.000	0.000	0.000
11	A	18	GLN	0	0.002	-0.003	13.548	-1.765	-1.765	0.000	0.000	0.000	0.000
12	A	19	ASP	-1	-0.821	-0.903	15.803	15.302	15.302	0.000	0.000	0.000	0.000
13	A	20	ALA	0	0.022	0.015	17.590	-1.145	-1.145	0.000	0.000	0.000	0.000
14	A	21	LEU	0	-0.013	-0.008	17.994	-1.120	-1.120	0.000	0.000	0.000	0.000
15	A	22	ARG	1	0.749	0.860	19.003	-15.907	-15.907	0.000	0.000	0.000	0.000
16	A	23	GLY	0	-0.019	-0.018	23.142	-0.691	-0.691	0.000	0.000	0.000	0.000
17	A	24	VAL	0	-0.019	-0.009	23.760	-0.604	-0.604	0.000	0.000	0.000	0.000
18	A	25	VAL	0	0.001	0.015	25.324	-0.505	-0.505	0.000	0.000	0.000	0.000
19	A	26	LYS	1	0.855	0.922	27.674	-11.240	-11.240	0.000	0.000	0.000	0.000
20	A	27	ALA	0	-0.001	-0.007	28.998	-0.459	-0.459	0.000	0.000	0.000	0.000
21	A	28	ALA	0	-0.037	-0.019	30.277	-0.384	-0.384	0.000	0.000	0.000	0.000
22	A	29	LEU	0	0.026	0.003	31.438	-0.371	-0.371	0.000	0.000	0.000	0.000
23	A	30	LYS	1	0.789	0.876	33.304	-9.369	-9.369	0.000	0.000	0.000	0.000
24	A	31	LYS	1	0.938	0.972	32.413	-9.610	-9.610	0.000	0.000	0.000	0.000
25	A	32	ALA	0	0.011	0.015	36.271	-0.227	-0.227	0.000	0.000	0.000	0.000
26	A	33	ALA	0	0.008	0.009	38.048	-0.170	-0.170	0.000	0.000	0.000	0.000
27	A	34	ALA	0	-0.018	0.014	39.860	-0.170	-0.170	0.000	0.000	0.000	0.000
28	A	35	PRO	0	-0.013	-0.031	41.561	-0.055	-0.055	0.000	0.000	0.000	0.000
29	A	36	GLY	0	0.017	0.017	44.452	0.008	0.008	0.000	0.000	0.000	0.000
30	A	37	GLY	0	-0.020	0.011	41.233	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	38	LEU	0	-0.025	-0.021	35.704	0.149	0.149	0.000	0.000	0.000	0.000
32	A	39	PRO	0	-0.006	0.004	38.036	-0.139	-0.139	0.000	0.000	0.000	0.000
33	A	40	GLU	-1	-0.873	-0.925	39.487	7.267	7.267	0.000	0.000	0.000	0.000
34	A	41	PRO	0	-0.033	-0.024	38.651	0.027	0.027	0.000	0.000	0.000	0.000
35	A	42	HIS	1	0.797	0.883	34.144	-8.745	-8.745	0.000	0.000	0.000	0.000
36	A	43	HIS	0	-0.028	-0.025	35.553	-0.077	-0.077	0.000	0.000	0.000	0.000
37	A	44	LEU	0	-0.009	0.005	31.617	0.261	0.261	0.000	0.000	0.000	0.000
38	A	45	TYR	0	0.021	0.012	30.421	-0.200	-0.200	0.000	0.000	0.000	0.000
39	A	46	ILE	0	-0.025	-0.021	28.448	0.389	0.389	0.000	0.000	0.000	0.000
40	A	47	THR	0	0.006	0.012	26.060	-0.531	-0.531	0.000	0.000	0.000	0.000
41	A	48	PHE	0	0.024	0.019	25.900	0.365	0.365	0.000	0.000	0.000	0.000
42	A	49	LYS	1	0.900	0.926	22.236	-13.839	-13.839	0.000	0.000	0.000	0.000
43	A	50	THR	0	-0.028	-0.033	26.368	-0.091	-0.091	0.000	0.000	0.000	0.000
44	A	51	LYS	1	0.821	0.904	28.358	-10.346	-10.346	0.000	0.000	0.000	0.000
45	A	52	ALA	0	0.024	0.038	25.403	0.174	0.174	0.000	0.000	0.000	0.000
46	A	53	ALA	0	0.016	-0.006	26.695	-0.456	-0.456	0.000	0.000	0.000	0.000
47	A	54	GLY	0	0.038	0.014	28.527	0.169	0.169	0.000	0.000	0.000	0.000
48	A	55	VAL	0	-0.057	-0.015	29.230	-0.250	-0.250	0.000	0.000	0.000	0.000
49	A	56	SER	0	-0.025	-0.013	32.006	-0.236	-0.236	0.000	0.000	0.000	0.000
50	A	57	GLY	0	0.043	0.008	35.762	0.028	0.028	0.000	0.000	0.000	0.000
51	A	58	PRO	0	-0.019	-0.003	38.580	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	59	GLN	0	0.078	0.035	39.145	0.016	0.016	0.000	0.000	0.000	0.000
53	A	60	ASP	-1	-0.826	-0.889	39.516	7.616	7.616	0.000	0.000	0.000	0.000
54	A	61	LEU	0	-0.041	-0.011	37.626	0.000	0.000	0.000	0.000	0.000	0.000
55	A	62	LEU	0	0.041	0.005	34.139	0.188	0.188	0.000	0.000	0.000	0.000
56	A	63	SER	0	-0.040	-0.037	34.791	0.300	0.300	0.000	0.000	0.000	0.000
57	A	64	LYS	1	0.890	0.949	36.148	-7.692	-7.692	0.000	0.000	0.000	0.000
58	A	65	TYR	0	0.008	0.015	32.113	-0.087	-0.087	0.000	0.000	0.000	0.000
59	A	66	PRO	0	0.023	0.005	30.751	0.186	0.186	0.000	0.000	0.000	0.000
60	A	67	ASP	-1	-0.794	-0.885	25.384	12.200	12.200	0.000	0.000	0.000	0.000
61	A	68	GLU	-1	-0.799	-0.854	23.870	13.519	13.519	0.000	0.000	0.000	0.000
62	A	69	MET	0	-0.014	0.002	27.844	-0.443	-0.443	0.000	0.000	0.000	0.000
63	A	70	THR	0	-0.030	-0.021	29.120	0.289	0.289	0.000	0.000	0.000	0.000
64	A	71	ILE	0	-0.047	-0.021	31.228	-0.394	-0.394	0.000	0.000	0.000	0.000
65	A	72	VAL	0	0.016	-0.004	32.923	0.270	0.270	0.000	0.000	0.000	0.000
66	A	73	LEU	0	-0.042	-0.004	34.965	-0.291	-0.291	0.000	0.000	0.000	0.000
67	A	74	GLN	0	0.029	-0.011	37.158	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	75	HIS	0	0.092	0.053	39.896	-0.073	-0.073	0.000	0.000	0.000	0.000
69	A	76	GLN	0	-0.043	-0.032	42.391	-0.290	-0.290	0.000	0.000	0.000	0.000
70	A	77	TYR	0	-0.027	-0.015	40.096	0.169	0.169	0.000	0.000	0.000	0.000
71	A	78	TRP	0	0.018	0.012	42.062	-0.093	-0.093	0.000	0.000	0.000	0.000
72	A	79	ASP	-1	-0.857	-0.906	42.149	7.238	7.238	0.000	0.000	0.000	0.000
73	A	80	LEU	0	-0.011	0.012	35.868	0.115	0.115	0.000	0.000	0.000	0.000
74	A	81	ALA	0	0.023	0.011	38.636	-0.113	-0.113	0.000	0.000	0.000	0.000
75	A	82	PRO	0	0.022	0.010	34.483	0.212	0.212	0.000	0.000	0.000	0.000
76	A	83	GLY	0	0.069	0.041	34.649	-0.109	-0.109	0.000	0.000	0.000	0.000
77	A	84	GLU	-1	-0.781	-0.873	30.773	10.022	10.022	0.000	0.000	0.000	0.000
78	A	85	THR	0	0.016	0.002	28.263	0.276	0.276	0.000	0.000	0.000	0.000
79	A	86	PHE	0	-0.023	-0.011	29.006	0.390	0.390	0.000	0.000	0.000	0.000
80	A	87	PHE	0	-0.010	0.016	30.336	-0.222	-0.222	0.000	0.000	0.000	0.000
81	A	88	SER	0	0.017	-0.007	34.181	0.061	0.061	0.000	0.000	0.000	0.000
82	A	89	VAL	0	-0.004	-0.005	36.326	-0.054	-0.054	0.000	0.000	0.000	0.000
83	A	90	THR	0	-0.020	-0.032	38.861	0.092	0.092	0.000	0.000	0.000	0.000
84	A	91	LEU	0	0.054	0.020	36.957	0.021	0.021	0.000	0.000	0.000	0.000
85	A	92	LYS	1	0.884	0.943	41.560	-6.908	-6.908	0.000	0.000	0.000	0.000
86	A	93	PHE	0	0.038	0.010	37.268	0.148	0.148	0.000	0.000	0.000	0.000
87	A	94	GLY	0	0.013	0.006	42.606	-0.124	-0.124	0.000	0.000	0.000	0.000
88	A	95	GLY	0	-0.003	0.001	45.315	-0.161	-0.161	0.000	0.000	0.000	0.000
89	A	96	GLN	0	0.014	0.003	46.154	-0.134	-0.134	0.000	0.000	0.000	0.000
90	A	97	PRO	0	0.010	0.013	45.150	0.211	0.211	0.000	0.000	0.000	0.000
91	A	98	LYS	1	0.832	0.897	41.964	-7.356	-7.356	0.000	0.000	0.000	0.000
92	A	99	ARG	1	0.874	0.935	40.801	-7.584	-7.584	0.000	0.000	0.000	0.000
93	A	100	LEU	0	0.003	0.001	35.341	0.029	0.029	0.000	0.000	0.000	0.000
94	A	101	SER	0	0.003	0.002	35.343	-0.195	-0.195	0.000	0.000	0.000	0.000
95	A	102	VAL	0	0.034	0.026	29.852	0.084	0.084	0.000	0.000	0.000	0.000
96	A	103	PRO	0	0.021	0.007	27.539	-0.054	-0.054	0.000	0.000	0.000	0.000
97	A	104	TYR	0	-0.014	-0.021	25.758	0.259	0.259	0.000	0.000	0.000	0.000
98	A	105	ALA	0	0.023	0.014	22.892	0.411	0.411	0.000	0.000	0.000	0.000
99	A	106	ALA	0	0.003	0.008	22.682	0.504	0.504	0.000	0.000	0.000	0.000
100	A	107	LEU	0	-0.038	-0.011	24.217	-0.049	-0.049	0.000	0.000	0.000	0.000
101	A	108	THR	0	0.001	-0.024	21.422	0.472	0.472	0.000	0.000	0.000	0.000
102	A	109	ARG	1	0.869	0.919	21.409	-13.034	-13.034	0.000	0.000	0.000	0.000
103	A	110	PHE	0	0.023	0.006	23.968	-0.573	-0.573	0.000	0.000	0.000	0.000
104	A	111	TYR	0	0.006	-0.001	25.671	0.390	0.390	0.000	0.000	0.000	0.000
105	A	112	ASP	-1	-0.689	-0.814	28.301	9.036	9.036	0.000	0.000	0.000	0.000
106	A	113	PRO	0	-0.005	-0.008	31.279	0.087	0.087	0.000	0.000	0.000	0.000
107	A	114	SER	0	-0.062	-0.043	32.823	-0.124	-0.124	0.000	0.000	0.000	0.000
108	A	115	VAL	0	-0.061	-0.035	30.501	-0.196	-0.196	0.000	0.000	0.000	0.000
109	A	116	GLN	0	-0.026	-0.004	28.733	0.526	0.526	0.000	0.000	0.000	0.000
110	A	117	PHE	0	0.027	0.034	24.196	0.470	0.470	0.000	0.000	0.000	0.000
111	A	118	ALA	0	0.011	-0.006	23.885	-0.275	-0.275	0.000	0.000	0.000	0.000
112	A	119	LEU	0	-0.041	-0.012	20.858	0.459	0.459	0.000	0.000	0.000	0.000
113	A	120	GLN	0	0.033	0.017	18.248	-1.131	-1.131	0.000	0.000	0.000	0.000
114	A	121	PHE	0	-0.020	-0.019	17.926	0.353	0.353	0.000	0.000	0.000	0.000
115	A	122	SER	0	0.031	0.041	14.755	-0.484	-0.484	0.000	0.000	0.000	0.000
116	A	123	ALA	0	-0.043	-0.021	16.763	-0.913	-0.913	0.000	0.000	0.000	0.000

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