FMO DATABASE

FMODB ID: 1N21Z

Calculation Name: 2QAI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QAI

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U4A7

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:

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	97
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-698730.259699
FMO2-HF: Nuclear repulsion	660386.708419
FMO2-HF: Total energy	-38343.55128
FMO2-MP2: Total energy	-38456.769038

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:1:MET)

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

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.
-19.989	-12.293	12.022	-6.746	-12.97	-0.046

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.011

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	3	ILE	0	0.022	0.003	3.856	-1.693	0.973	-0.021	-1.436	-1.209	0.005
4	A	4	VAL	0	0.000	-0.013	6.913	0.193	0.193	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.007	0.019	9.421	0.189	0.189	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.044	-0.028	13.015	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.022	-0.016	15.660	0.059	0.059	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.773	-0.848	19.253	-0.354	-0.354	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.027	-0.013	21.580	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.849	-0.907	22.912	-0.295	-0.295	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.035	-0.053	18.886	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.033	-0.018	17.637	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.001	0.013	18.599	-0.051	-0.051	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.021	0.007	20.062	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.019	-0.012	14.658	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.891	0.956	15.361	0.605	0.605	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.066	-0.027	16.289	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.042	-0.018	16.566	0.022	0.022	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.012	0.004	13.195	0.019	0.019	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.080	-0.016	10.511	-0.194	-0.194	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.027	0.018	5.922	-0.368	-0.368	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.802	-0.868	8.127	-1.855	-1.855	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.003	-0.004	11.047	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.061	-0.035	11.606	0.121	0.121	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.840	-0.936	16.576	-0.451	-0.451	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.055	-0.031	17.196	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.767	-0.864	22.425	-0.264	-0.264	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.782	-0.904	25.290	-0.216	-0.216	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.067	-0.021	27.496	0.016	0.016	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.041	-0.014	27.323	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.914	-0.952	26.762	-0.233	-0.233	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.009	-0.003	24.112	-0.035	-0.035	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.001	0.001	22.682	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.858	-0.919	21.887	-0.294	-0.294	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.929	0.967	21.197	0.332	0.332	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.016	0.011	18.193	-0.050	-0.050	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.841	0.925	17.049	0.201	0.201	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.022	-0.021	17.205	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.863	0.958	13.797	0.765	0.765	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.011	-0.009	11.843	-0.112	-0.112	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.909	0.943	12.013	0.283	0.283	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.853	-0.919	12.090	-0.892	-0.892	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.049	-0.043	8.707	-0.143	-0.143	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.086	-0.045	7.334	-0.329	-0.329	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.957	-0.968	8.023	-0.597	-0.597	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.725	0.833	6.460	2.225	2.225	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.888	-0.943	3.912	-2.134	-1.845	0.002	-0.074	-0.217	0.000
48	A	48	ASP	-1	-0.838	-0.892	2.358	-7.383	-6.461	3.480	-1.702	-2.699	-0.022
49	A	49	VAL	0	0.007	0.017	2.793	-4.284	-1.100	0.979	-1.859	-2.304	-0.020
50	A	50	GLY	0	0.017	0.008	2.555	-2.278	-0.623	2.928	-1.585	-2.998	-0.016
51	A	51	ILE	0	-0.061	-0.030	3.160	1.439	0.959	0.123	0.843	-0.485	0.000
52	A	52	ILE	0	0.039	0.027	6.654	-0.469	-0.469	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.037	-0.017	9.618	0.234	0.234	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.033	0.010	12.765	-0.062	-0.062	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.000	0.012	15.832	0.073	0.073	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.835	-0.924	19.483	-0.162	-0.162	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.902	0.936	21.545	0.206	0.206	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.009	0.016	18.354	0.013	0.013	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.034	0.005	18.390	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.015	-0.012	19.779	0.024	0.024	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.782	0.889	23.331	0.209	0.209	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.029	-0.013	17.731	0.009	0.009	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.011	0.008	21.676	0.014	0.014	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.039	-0.029	21.111	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.020	-0.006	15.366	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.018	0.012	13.468	0.025	0.025	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.904	-0.952	15.005	-0.070	-0.070	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.010	0.000	10.221	0.043	0.043	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.913	0.954	9.935	-0.800	-0.800	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.037	-0.024	2.319	-0.554	-1.203	4.532	-0.920	-2.963	0.007
71	A	71	PRO	0	0.080	0.037	4.220	-0.133	-0.024	-0.001	-0.013	-0.095	0.000
72	A	72	ILE	0	-0.030	-0.008	5.723	0.027	0.027	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.023	0.010	8.434	-0.316	-0.316	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.049	-0.022	10.786	0.106	0.106	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.039	0.007	13.972	-0.082	-0.082	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.051	-0.021	16.065	0.033	0.033	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.010	0.002	18.787	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.833	-0.937	22.373	-0.220	-0.220	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.915	0.972	24.768	0.128	0.128	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.051	-0.032	21.304	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.001	-0.014	22.710	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.035	0.026	23.427	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.100	-0.035	23.032	0.017	0.017	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.020	-0.010	26.365	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.063	0.033	28.345	0.010	0.010	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.940	-0.973	29.092	-0.179	-0.179	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.875	-0.928	31.501	-0.198	-0.198	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.034	-0.024	30.467	0.009	0.009	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.023	-0.014	25.188	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.911	0.946	29.318	0.172	0.172	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.860	-0.908	31.702	-0.159	-0.159	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.005	-0.001	27.745	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.023	0.008	26.347	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.920	0.956	28.690	0.178	0.178	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.803	0.885	31.712	0.170	0.170	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.043	-0.002	26.734	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.024	-0.007	25.615	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:1:MET)