FMO DATABASE

FMODB ID: 17MQZ

Calculation Name: 1AGQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AGQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q07731

Base Structure: X-ray

Registration Date: 2023-09-19

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	94
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-610304.756673
FMO2-HF: Nuclear repulsion	570533.430232
FMO2-HF: Total energy	-39771.326441
FMO2-MP2: Total energy	-39881.991699

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:39:ASN)

Summations of interaction energy for fragment #1(A:39:ASN)

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.
-59.157	-57.179	36.687	-17.774	-20.893	-0.066

Interaction energy analysis for fragmet #1(A:39:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.042

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	41	GLY	0	0.061	0.042	3.138	-2.996	0.031	0.002	-1.386	-1.643	0.003
4	A	42	CYS	0	-0.039	0.027	3.268	-1.040	-0.230	0.051	-0.223	-0.637	0.000
5	A	43	VAL	0	-0.002	-0.018	4.583	-0.626	-0.670	-0.001	-0.008	0.053	0.000
6	A	44	LEU	0	0.023	-0.019	7.999	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	45	THR	0	-0.042	-0.005	11.378	0.212	0.212	0.000	0.000	0.000	0.000
8	A	46	ALA	0	-0.025	-0.021	14.395	-0.078	-0.078	0.000	0.000	0.000	0.000
9	A	47	ILE	0	0.000	0.004	18.005	0.061	0.061	0.000	0.000	0.000	0.000
10	A	48	HIS	0	-0.099	-0.048	20.977	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	49	LEU	0	-0.025	-0.014	22.610	0.017	0.017	0.000	0.000	0.000	0.000
12	A	50	ASN	0	0.105	0.051	26.262	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	51	VAL	0	0.000	-0.020	28.368	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	52	THR	0	-0.015	-0.012	29.430	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	53	ASP	-1	-0.847	-0.918	26.880	-0.095	-0.095	0.000	0.000	0.000	0.000
16	A	54	LEU	0	-0.112	-0.056	24.136	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	55	GLY	0	-0.005	0.005	26.489	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	56	LEU	0	-0.077	-0.053	26.514	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	57	GLY	0	-0.005	0.005	30.205	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	58	TYR	0	-0.056	-0.023	30.562	0.002	0.002	0.000	0.000	0.000	0.000
21	A	59	GLU	-1	-0.889	-0.928	34.601	-0.096	-0.096	0.000	0.000	0.000	0.000
22	A	60	THR	0	-0.002	-0.019	33.195	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	61	LYS	1	0.955	0.968	35.446	0.102	0.102	0.000	0.000	0.000	0.000
24	A	62	GLU	-1	-0.925	-0.948	30.651	-0.189	-0.189	0.000	0.000	0.000	0.000
25	A	63	GLU	-1	-0.880	-0.914	29.378	-0.106	-0.106	0.000	0.000	0.000	0.000
26	A	64	LEU	0	-0.045	-0.029	23.764	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	65	ILE	0	-0.014	-0.004	20.628	0.016	0.016	0.000	0.000	0.000	0.000
28	A	66	PHE	0	-0.018	0.000	18.348	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	67	ARG	1	0.922	0.943	15.749	0.484	0.484	0.000	0.000	0.000	0.000
30	A	68	TYR	0	0.011	0.012	13.328	-0.094	-0.094	0.000	0.000	0.000	0.000
31	A	69	CYS	0	-0.031	0.004	8.021	0.125	0.125	0.000	0.000	0.000	0.000
32	A	70	SER	0	0.006	0.006	9.111	0.206	0.206	0.000	0.000	0.000	0.000
33	A	71	GLY	0	0.087	0.031	6.339	-0.239	-0.239	0.000	0.000	0.000	0.000
34	A	72	SER	0	-0.074	-0.039	5.445	0.142	0.142	0.000	0.000	0.000	0.000
35	A	73	CYS	0	-0.038	-0.004	2.631	-1.709	-2.263	10.706	-4.366	-5.787	0.009
36	A	74	GLU	-1	-0.905	-0.942	3.448	3.384	3.848	0.311	0.281	-1.057	0.002
37	A	75	ALA	0	-0.047	-0.010	2.053	-11.349	-11.162	6.353	-2.945	-3.596	0.036
38	A	76	ALA	0	-0.008	-0.012	1.979	-14.786	-15.265	4.997	-2.057	-2.461	-0.034
39	A	77	GLU	-1	-0.821	-0.910	1.833	-34.775	-36.326	14.270	-7.059	-5.660	-0.082
40	A	78	THR	0	0.016	0.006	4.935	1.697	1.709	-0.001	-0.003	-0.007	0.000
41	A	79	MET	0	-0.006	-0.030	8.418	0.276	0.276	0.000	0.000	0.000	0.000
42	A	80	TYR	0	0.051	0.029	10.185	0.331	0.331	0.000	0.000	0.000	0.000
43	A	81	ASP	-1	-0.795	-0.899	6.707	-2.833	-2.833	0.000	0.000	0.000	0.000
44	A	82	LYS	1	0.866	0.939	7.788	2.373	2.373	0.000	0.000	0.000	0.000
45	A	83	ILE	0	0.001	-0.010	9.927	0.340	0.340	0.000	0.000	0.000	0.000
46	A	84	LEU	0	0.047	0.035	10.584	0.232	0.232	0.000	0.000	0.000	0.000
47	A	85	LYS	1	0.967	0.991	8.956	-1.434	-1.434	0.000	0.000	0.000	0.000
48	A	86	ASN	0	0.017	-0.001	11.782	0.219	0.219	0.000	0.000	0.000	0.000
49	A	87	LEU	0	0.030	0.003	14.755	0.066	0.066	0.000	0.000	0.000	0.000
50	A	88	SER	0	-0.034	-0.022	14.321	0.021	0.021	0.000	0.000	0.000	0.000
51	A	89	ARG	1	0.898	0.953	15.870	-0.522	-0.522	0.000	0.000	0.000	0.000
52	A	90	SER	0	-0.041	0.003	17.612	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	91	ARG	1	0.931	0.970	19.713	0.014	0.014	0.000	0.000	0.000	0.000
54	A	92	ARG	1	0.881	0.928	20.425	-0.116	-0.116	0.000	0.000	0.000	0.000
55	A	93	LEU	0	0.028	0.016	14.696	0.050	0.050	0.000	0.000	0.000	0.000
56	A	94	THR	0	-0.090	-0.077	17.804	0.006	0.006	0.000	0.000	0.000	0.000
57	A	95	SER	0	0.093	0.039	18.261	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	96	ASP	-1	-0.801	-0.856	19.877	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	97	LYS	1	0.822	0.905	13.291	0.056	0.056	0.000	0.000	0.000	0.000
60	A	98	VAL	0	-0.013	-0.001	13.808	-0.078	-0.078	0.000	0.000	0.000	0.000
61	A	99	GLY	0	0.041	0.016	13.267	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	100	GLN	0	-0.043	-0.001	8.750	0.104	0.104	0.000	0.000	0.000	0.000
63	A	101	ALA	0	0.041	0.030	5.259	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	102	CYS	0	-0.029	-0.019	7.366	0.824	0.824	0.000	0.000	0.000	0.000
65	A	104	ARG	1	0.931	0.958	6.787	1.740	1.740	0.000	0.000	0.000	0.000
66	A	105	PRO	0	0.078	0.016	9.318	-0.427	-0.427	0.000	0.000	0.000	0.000
67	A	106	VAL	0	-0.052	-0.011	8.751	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	107	ALA	0	-0.072	-0.047	11.789	0.139	0.139	0.000	0.000	0.000	0.000
69	A	108	PHE	0	0.002	0.001	14.767	-0.044	-0.044	0.000	0.000	0.000	0.000
70	A	109	ASP	-1	-0.842	-0.929	17.572	-0.612	-0.612	0.000	0.000	0.000	0.000
71	A	110	ASP	-1	-0.941	-0.962	20.141	-0.526	-0.526	0.000	0.000	0.000	0.000
72	A	111	ASP	-1	-0.886	-0.960	23.630	-0.441	-0.441	0.000	0.000	0.000	0.000
73	A	112	LEU	0	0.000	0.009	26.234	0.012	0.012	0.000	0.000	0.000	0.000
74	A	113	SER	0	-0.016	-0.021	28.015	0.007	0.007	0.000	0.000	0.000	0.000
75	A	114	PHE	0	0.015	0.013	30.440	0.007	0.007	0.000	0.000	0.000	0.000
76	A	115	LEU	0	-0.031	-0.012	33.835	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	116	ASP	-1	-0.814	-0.913	37.197	-0.147	-0.147	0.000	0.000	0.000	0.000
78	A	117	ASP	-1	-0.860	-0.929	38.112	-0.105	-0.105	0.000	0.000	0.000	0.000
79	A	118	SER	0	-0.078	-0.050	40.758	0.009	0.009	0.000	0.000	0.000	0.000
80	A	119	LEU	0	-0.039	-0.026	42.111	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	120	VAL	0	-0.019	0.012	38.183	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	121	TYR	0	0.038	0.009	36.564	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	122	HIS	1	0.812	0.907	32.769	0.194	0.194	0.000	0.000	0.000	0.000
84	A	123	ILE	0	0.027	0.016	28.896	0.000	0.000	0.000	0.000	0.000	0.000
85	A	124	LEU	0	-0.047	-0.002	25.932	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	125	ARG	1	0.992	0.985	24.731	0.402	0.402	0.000	0.000	0.000	0.000
87	A	126	LYS	1	0.866	0.929	19.972	0.771	0.771	0.000	0.000	0.000	0.000
88	A	127	HIS	0	0.074	0.044	20.699	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	128	SER	0	0.047	0.026	18.689	0.033	0.033	0.000	0.000	0.000	0.000
90	A	129	ALA	0	-0.044	-0.016	13.496	-0.070	-0.070	0.000	0.000	0.000	0.000
91	A	130	LYS	1	0.960	0.991	15.178	0.870	0.870	0.000	0.000	0.000	0.000
92	A	131	ARG	1	0.936	0.951	10.241	1.788	1.788	0.000	0.000	0.000	0.000
93	A	133	GLY	0	0.014	-0.001	5.177	-0.287	-0.287	0.000	0.000	0.000	0.000
94	A	135	ILE	0	0.021	0.015	4.825	-0.287	-0.181	-0.001	-0.008	-0.098	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:ASN)