FMO DATABASE

FMODB ID: G6JM1

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	OptHSide
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	-610018.830454
FMO2-HF: Nuclear repulsion	570246.908905
FMO2-HF: Total energy	-39771.921549
FMO2-MP2: Total energy	-39882.559913

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.
-66.026	-66.786	41.389	-19.122	-21.507	-0.074

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 : -0.041 / q_NPA : -0.052

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	0.066	0.046	3.146	-3.127	-0.049	0.000	-1.395	-1.683	0.002
4	A	42	CYS	0	-0.036	0.026	3.249	-1.216	-0.398	0.053	-0.225	-0.646	0.000
5	A	43	VAL	0	-0.002	-0.020	4.588	-0.601	-0.641	-0.001	-0.008	0.049	0.000
6	A	44	LEU	0	0.020	-0.011	8.016	-0.037	-0.037	0.000	0.000	0.000	0.000
7	A	45	THR	0	-0.039	-0.006	11.412	0.234	0.234	0.000	0.000	0.000	0.000
8	A	46	ALA	0	-0.020	-0.016	14.411	-0.087	-0.087	0.000	0.000	0.000	0.000
9	A	47	ILE	0	0.001	0.003	18.029	0.067	0.067	0.000	0.000	0.000	0.000
10	A	48	HIS	0	-0.102	-0.050	20.995	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	49	LEU	0	-0.020	-0.012	22.769	0.017	0.017	0.000	0.000	0.000	0.000
12	A	50	ASN	0	0.057	0.012	26.288	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	51	VAL	0	0.001	-0.020	28.401	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	52	THR	0	0.003	-0.002	29.469	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	53	ASP	-1	-0.838	-0.901	27.037	-0.105	-0.105	0.000	0.000	0.000	0.000
16	A	54	LEU	0	-0.097	-0.049	24.020	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	55	GLY	0	-0.002	0.006	26.524	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	56	LEU	0	-0.078	-0.052	26.503	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	57	GLY	0	-0.002	0.006	30.248	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	58	TYR	0	-0.046	-0.021	30.745	0.003	0.003	0.000	0.000	0.000	0.000
21	A	59	GLU	-1	-0.876	-0.925	34.641	-0.105	-0.105	0.000	0.000	0.000	0.000
22	A	60	THR	0	-0.043	-0.061	33.346	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	61	LYS	1	0.866	0.928	35.485	0.113	0.113	0.000	0.000	0.000	0.000
24	A	62	GLU	-1	-0.922	-0.943	30.827	-0.191	-0.191	0.000	0.000	0.000	0.000
25	A	63	GLU	-1	-0.863	-0.907	29.381	-0.112	-0.112	0.000	0.000	0.000	0.000
26	A	64	LEU	0	-0.048	-0.032	24.351	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	65	ILE	0	-0.018	-0.004	20.704	0.017	0.017	0.000	0.000	0.000	0.000
28	A	66	PHE	0	-0.018	-0.002	18.237	-0.060	-0.060	0.000	0.000	0.000	0.000
29	A	67	ARG	1	0.915	0.930	15.876	0.512	0.512	0.000	0.000	0.000	0.000
30	A	68	TYR	0	0.007	0.011	13.328	-0.106	-0.106	0.000	0.000	0.000	0.000
31	A	69	CYS	0	-0.030	0.003	8.064	0.108	0.108	0.000	0.000	0.000	0.000
32	A	70	SER	0	0.032	0.016	9.152	0.145	0.145	0.000	0.000	0.000	0.000
33	A	71	GLY	0	0.057	0.019	6.304	-0.210	-0.210	0.000	0.000	0.000	0.000
34	A	72	SER	0	-0.100	-0.088	5.273	-0.481	-0.481	0.000	0.000	0.000	0.000
35	A	73	CYS	0	-0.041	-0.005	2.635	-1.576	-1.079	9.096	-4.165	-5.428	0.006
36	A	74	GLU	-1	-0.849	-0.880	3.264	2.918	3.428	0.463	0.318	-1.290	0.002
37	A	75	ALA	0	-0.071	-0.025	2.040	-12.504	-12.025	7.033	-3.434	-4.078	0.042
38	A	76	ALA	0	0.006	-0.004	1.891	-15.243	-17.729	7.802	-2.682	-2.634	-0.036
39	A	77	GLU	-1	-0.797	-0.892	1.747	-39.043	-42.756	16.945	-7.523	-5.709	-0.090
40	A	78	THR	0	-0.009	-0.023	5.171	1.744	1.749	-0.001	-0.001	-0.003	0.000
41	A	79	MET	0	0.022	-0.014	8.680	0.258	0.258	0.000	0.000	0.000	0.000
42	A	80	TYR	0	0.056	0.030	10.114	0.370	0.370	0.000	0.000	0.000	0.000
43	A	81	ASP	-1	-0.780	-0.872	6.738	-3.755	-3.755	0.000	0.000	0.000	0.000
44	A	82	LYS	1	0.824	0.911	6.943	2.867	2.867	0.000	0.000	0.000	0.000
45	A	83	ILE	0	0.006	-0.009	9.918	0.359	0.359	0.000	0.000	0.000	0.000
46	A	84	LEU	0	0.034	0.035	10.466	0.245	0.245	0.000	0.000	0.000	0.000
47	A	85	LYS	1	0.958	0.985	7.477	-1.549	-1.549	0.000	0.000	0.000	0.000
48	A	86	ASN	0	0.039	0.012	11.607	0.223	0.223	0.000	0.000	0.000	0.000
49	A	87	LEU	0	0.027	0.023	14.606	0.086	0.086	0.000	0.000	0.000	0.000
50	A	88	SER	0	-0.038	-0.029	14.121	0.025	0.025	0.000	0.000	0.000	0.000
51	A	89	ARG	1	0.896	0.955	15.637	-0.461	-0.461	0.000	0.000	0.000	0.000
52	A	90	SER	0	-0.044	-0.019	17.365	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	91	ARG	1	0.935	0.965	19.522	0.088	0.088	0.000	0.000	0.000	0.000
54	A	92	ARG	1	0.876	0.931	20.217	-0.065	-0.065	0.000	0.000	0.000	0.000
55	A	93	LEU	0	0.039	0.020	14.442	0.050	0.050	0.000	0.000	0.000	0.000
56	A	94	THR	0	-0.088	-0.072	17.558	0.018	0.018	0.000	0.000	0.000	0.000
57	A	95	SER	0	0.089	0.035	18.068	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	96	ASP	-1	-0.798	-0.856	19.596	-0.101	-0.101	0.000	0.000	0.000	0.000
59	A	97	LYS	1	0.812	0.903	13.117	0.258	0.258	0.000	0.000	0.000	0.000
60	A	98	VAL	0	-0.007	-0.002	13.608	-0.097	-0.097	0.000	0.000	0.000	0.000
61	A	99	GLY	0	0.046	0.025	13.213	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	100	GLN	0	-0.052	-0.008	8.568	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	101	ALA	0	0.030	0.025	5.257	0.024	0.024	0.000	0.000	0.000	0.000
64	A	102	CYS	0	-0.029	-0.024	7.373	0.873	0.873	0.000	0.000	0.000	0.000
65	A	104	ARG	1	0.927	0.959	6.831	1.996	1.996	0.000	0.000	0.000	0.000
66	A	105	PRO	0	0.080	0.016	9.386	-0.436	-0.436	0.000	0.000	0.000	0.000
67	A	106	VAL	0	-0.062	-0.019	8.873	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	107	ALA	0	-0.054	-0.035	11.893	0.147	0.147	0.000	0.000	0.000	0.000
69	A	108	PHE	0	0.016	0.009	14.891	-0.050	-0.050	0.000	0.000	0.000	0.000
70	A	109	ASP	-1	-0.809	-0.892	17.686	-0.619	-0.619	0.000	0.000	0.000	0.000
71	A	110	ASP	-1	-0.883	-0.924	20.266	-0.573	-0.573	0.000	0.000	0.000	0.000
72	A	111	ASP	-1	-0.861	-0.948	23.759	-0.469	-0.469	0.000	0.000	0.000	0.000
73	A	112	LEU	0	-0.003	0.010	26.349	0.013	0.013	0.000	0.000	0.000	0.000
74	A	113	SER	0	-0.020	-0.017	28.124	0.002	0.002	0.000	0.000	0.000	0.000
75	A	114	PHE	0	0.013	0.010	30.724	0.008	0.008	0.000	0.000	0.000	0.000
76	A	115	LEU	0	-0.012	0.004	33.904	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	116	ASP	-1	-0.766	-0.842	37.253	-0.158	-0.158	0.000	0.000	0.000	0.000
78	A	117	ASP	-1	-0.770	-0.890	38.168	-0.109	-0.109	0.000	0.000	0.000	0.000
79	A	118	SER	0	-0.101	-0.068	40.815	0.010	0.010	0.000	0.000	0.000	0.000
80	A	119	LEU	0	-0.043	-0.029	42.155	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	120	VAL	0	-0.023	0.008	38.283	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	121	TYR	0	0.038	0.011	36.729	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	122	HIS	1	0.780	0.875	32.803	0.208	0.208	0.000	0.000	0.000	0.000
84	A	123	ILE	0	0.024	0.010	29.032	0.001	0.001	0.000	0.000	0.000	0.000
85	A	124	LEU	0	-0.039	0.003	26.031	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	125	ARG	1	1.003	0.988	24.822	0.428	0.428	0.000	0.000	0.000	0.000
87	A	126	LYS	1	0.871	0.934	19.813	0.838	0.838	0.000	0.000	0.000	0.000
88	A	127	HIS	0	0.062	0.035	20.769	-0.050	-0.050	0.000	0.000	0.000	0.000
89	A	128	SER	0	0.029	-0.001	18.750	0.034	0.034	0.000	0.000	0.000	0.000
90	A	129	ALA	0	-0.046	-0.014	13.599	-0.070	-0.070	0.000	0.000	0.000	0.000
91	A	130	LYS	1	0.850	0.927	15.288	0.764	0.764	0.000	0.000	0.000	0.000
92	A	131	ARG	1	0.931	0.954	10.189	1.915	1.915	0.000	0.000	0.000	0.000
93	A	133	GLY	0	0.013	-0.004	5.298	-0.208	-0.208	0.000	0.000	0.000	0.000
94	A	135	ILE	0	0.023	0.016	4.859	-0.138	-0.046	-0.001	-0.007	-0.085	0.000

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