FMO DATABASE

FMODB ID: JQ549

Calculation Name: 1AU7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AU7

Chain ID: A

ChEMBL ID:

UniProt ID: P10037

Base Structure: X-ray

Registration Date: 2023-09-24

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	130
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1083695.831096
FMO2-HF: Nuclear repulsion	1029972.232374
FMO2-HF: Total energy	-53723.598722
FMO2-MP2: Total energy	-53878.730443

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:5:GLY)

Summations of interaction energy for fragment #1(A:5:GLY)

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.
0.748	2.79	0.023	-0.885	-1.179	0

Interaction energy analysis for fragmet #1(A:5:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.016

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	7	ARG	1	1.042	1.044	3.463	-0.500	0.987	0.005	-0.715	-0.776	-0.001
4	A	8	ALA	0	0.061	0.027	3.549	-0.442	0.008	0.018	-0.148	-0.320	0.001
5	A	9	LEU	0	-0.086	-0.040	4.826	-0.077	-0.077	0.000	0.000	0.000	0.000
6	A	10	GLU	-1	-0.862	-0.952	6.345	-0.188	-0.188	0.000	0.000	0.000	0.000
7	A	11	GLN	0	-0.007	-0.006	8.576	0.219	0.219	0.000	0.000	0.000	0.000
8	A	12	PHE	0	0.034	0.021	8.973	0.005	0.005	0.000	0.000	0.000	0.000
9	A	13	ALA	0	0.037	0.025	10.586	0.022	0.022	0.000	0.000	0.000	0.000
10	A	14	ASN	0	-0.083	-0.059	12.665	0.066	0.066	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.849	-0.944	13.678	0.074	0.074	0.000	0.000	0.000	0.000
12	A	16	PHE	0	-0.026	0.000	14.260	0.003	0.003	0.000	0.000	0.000	0.000
13	A	17	LYS	1	0.894	0.946	16.019	0.151	0.151	0.000	0.000	0.000	0.000
14	A	18	VAL	0	-0.029	-0.022	18.538	0.006	0.006	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.871	0.921	16.347	-0.049	-0.049	0.000	0.000	0.000	0.000
16	A	20	ARG	1	0.843	0.942	20.236	0.092	0.092	0.000	0.000	0.000	0.000
17	A	21	ILE	0	-0.047	-0.033	21.786	0.005	0.005	0.000	0.000	0.000	0.000
18	A	22	LYS	1	0.938	0.955	23.806	0.000	0.000	0.000	0.000	0.000	0.000
19	A	23	LEU	0	0.021	0.037	22.151	0.003	0.003	0.000	0.000	0.000	0.000
20	A	24	GLY	0	-0.048	-0.017	25.847	0.001	0.001	0.000	0.000	0.000	0.000
21	A	25	TYR	0	0.019	0.028	24.105	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	26	THR	0	-0.056	-0.058	25.674	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	27	GLN	0	-0.011	-0.043	21.382	0.003	0.003	0.000	0.000	0.000	0.000
24	A	28	THR	0	-0.011	-0.012	24.124	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	29	ASN	0	-0.005	0.013	26.796	0.000	0.000	0.000	0.000	0.000	0.000
26	A	30	VAL	0	-0.023	0.007	19.972	0.001	0.001	0.000	0.000	0.000	0.000
27	A	31	GLY	0	-0.008	-0.008	23.143	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.767	-0.874	24.051	-0.068	-0.068	0.000	0.000	0.000	0.000
29	A	33	ALA	0	0.045	0.014	24.579	0.003	0.003	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.093	-0.042	18.770	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	35	ALA	0	0.009	0.003	23.177	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	36	ALA	0	-0.035	-0.015	26.171	0.002	0.002	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.000	0.003	23.054	0.003	0.003	0.000	0.000	0.000	0.000
34	A	38	HIS	0	-0.060	-0.035	20.137	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.004	0.022	23.530	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	40	SER	0	-0.055	-0.028	24.387	0.004	0.004	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.898	-0.945	24.861	-0.092	-0.092	0.000	0.000	0.000	0.000
38	A	42	PHE	0	-0.068	-0.030	19.407	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	43	SER	0	0.058	0.023	23.717	0.004	0.004	0.000	0.000	0.000	0.000
40	A	44	GLN	0	0.081	0.012	23.563	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	45	THR	0	0.002	-0.012	23.366	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	46	THR	0	-0.041	-0.006	18.944	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	47	ILE	0	0.048	0.029	19.003	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	48	CYS	0	-0.058	-0.022	18.870	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.973	0.969	18.352	0.185	0.185	0.000	0.000	0.000	0.000
46	A	50	PHE	0	0.011	0.013	11.244	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	51	GLU	-1	-0.728	-0.838	14.444	-0.178	-0.178	0.000	0.000	0.000	0.000
48	A	52	ASN	0	-0.058	-0.033	15.712	0.013	0.013	0.000	0.000	0.000	0.000
49	A	53	LEU	0	-0.004	-0.002	10.433	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	54	GLN	0	-0.053	-0.014	14.180	0.000	0.000	0.000	0.000	0.000	0.000
51	A	55	LEU	0	-0.060	-0.030	14.117	0.039	0.039	0.000	0.000	0.000	0.000
52	A	56	SER	0	0.054	0.030	13.769	-0.053	-0.053	0.000	0.000	0.000	0.000
53	A	57	PHE	0	0.081	0.019	3.946	0.040	0.145	0.000	-0.022	-0.083	0.000
54	A	58	LYS	1	1.019	1.009	9.299	0.300	0.300	0.000	0.000	0.000	0.000
55	A	59	ASN	0	0.002	0.001	11.192	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	60	ALA	0	0.045	0.017	10.039	0.037	0.037	0.000	0.000	0.000	0.000
57	A	61	CYS	0	-0.019	-0.008	6.752	-0.180	-0.180	0.000	0.000	0.000	0.000
58	A	62	LYS	1	0.974	0.987	8.814	0.394	0.394	0.000	0.000	0.000	0.000
59	A	63	LEU	0	0.007	-0.010	12.150	0.053	0.053	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.921	0.983	5.525	0.362	0.362	0.000	0.000	0.000	0.000
61	A	65	ALA	0	-0.011	0.005	10.765	0.088	0.088	0.000	0.000	0.000	0.000
62	A	66	ILE	0	-0.036	-0.015	11.730	0.061	0.061	0.000	0.000	0.000	0.000
63	A	67	LEU	0	0.002	-0.011	13.987	0.040	0.040	0.000	0.000	0.000	0.000
64	A	68	SER	0	-0.021	-0.019	11.337	0.047	0.047	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.829	0.912	13.462	0.129	0.129	0.000	0.000	0.000	0.000
66	A	70	TRP	0	0.022	0.011	16.196	0.012	0.012	0.000	0.000	0.000	0.000
67	A	71	LEU	0	-0.002	-0.009	15.955	0.010	0.010	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.857	-0.927	15.738	0.107	0.107	0.000	0.000	0.000	0.000
69	A	73	GLU	-1	-0.844	-0.890	19.185	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.090	-0.040	21.558	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	75	GLU	-1	-0.855	-0.923	21.555	0.026	0.026	0.000	0.000	0.000	0.000
72	A	76	GLN	0	-0.048	-0.017	25.046	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	103	LYS	1	0.994	0.987	32.938	0.035	0.035	0.000	0.000	0.000	0.000
74	A	104	ARG	1	0.896	0.957	28.098	0.015	0.015	0.000	0.000	0.000	0.000
75	A	105	ARG	1	0.956	0.964	28.092	0.059	0.059	0.000	0.000	0.000	0.000
76	A	106	THR	0	0.074	0.048	28.031	0.002	0.002	0.000	0.000	0.000	0.000
77	A	107	THR	0	-0.058	-0.023	23.452	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	108	ILE	0	0.028	0.014	26.469	0.006	0.006	0.000	0.000	0.000	0.000
79	A	109	SER	0	0.027	0.010	24.300	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	110	ILE	0	0.062	0.014	22.898	0.003	0.003	0.000	0.000	0.000	0.000
81	A	111	ALA	0	0.058	0.045	26.068	0.002	0.002	0.000	0.000	0.000	0.000
82	A	112	ALA	0	0.030	0.015	27.758	0.003	0.003	0.000	0.000	0.000	0.000
83	A	113	LYS	1	0.857	0.913	29.356	0.041	0.041	0.000	0.000	0.000	0.000
84	A	114	ASP	-1	-0.859	-0.923	29.536	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	115	ALA	0	0.025	0.019	32.017	0.002	0.002	0.000	0.000	0.000	0.000
86	A	116	LEU	0	-0.040	-0.018	32.656	0.001	0.001	0.000	0.000	0.000	0.000
87	A	117	GLU	-1	-0.853	-0.919	35.197	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	118	ARG	1	0.964	1.004	34.750	0.010	0.010	0.000	0.000	0.000	0.000
89	A	119	HIS	0	0.024	-0.003	37.063	0.002	0.002	0.000	0.000	0.000	0.000
90	A	120	PHE	0	-0.115	-0.052	39.637	0.000	0.000	0.000	0.000	0.000	0.000
91	A	121	GLY	0	-0.007	-0.013	41.137	0.000	0.000	0.000	0.000	0.000	0.000
92	A	122	GLU	-1	-0.924	-0.950	41.635	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	123	HIS	0	-0.006	-0.015	44.285	0.000	0.000	0.000	0.000	0.000	0.000
94	A	124	SER	0	0.067	0.049	44.499	0.000	0.000	0.000	0.000	0.000	0.000
95	A	125	LYS	1	0.882	0.935	44.858	0.008	0.008	0.000	0.000	0.000	0.000
96	A	126	PRO	0	0.045	0.032	42.473	0.001	0.001	0.000	0.000	0.000	0.000
97	A	127	SER	0	-0.023	-0.036	45.646	0.000	0.000	0.000	0.000	0.000	0.000
98	A	128	SER	0	0.014	-0.013	45.508	0.000	0.000	0.000	0.000	0.000	0.000
99	A	129	GLN	0	0.081	0.043	44.901	0.001	0.001	0.000	0.000	0.000	0.000
100	A	130	GLU	-1	-0.743	-0.846	43.452	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	131	ILE	0	-0.070	-0.039	40.497	0.000	0.000	0.000	0.000	0.000	0.000
102	A	132	MET	0	-0.041	-0.027	39.654	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	133	ARG	1	1.004	1.018	39.634	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	134	MET	0	0.013	0.001	37.006	0.001	0.001	0.000	0.000	0.000	0.000
105	A	135	ALA	0	-0.058	-0.020	35.251	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	136	GLU	-1	-0.880	-0.949	34.332	0.013	0.013	0.000	0.000	0.000	0.000
107	A	137	GLU	-1	-0.996	-0.991	33.858	0.005	0.005	0.000	0.000	0.000	0.000
108	A	138	LEU	0	-0.050	-0.027	30.721	0.000	0.000	0.000	0.000	0.000	0.000
109	A	139	ASN	0	-0.052	-0.016	29.225	0.002	0.002	0.000	0.000	0.000	0.000
110	A	140	LEU	0	-0.056	-0.020	29.191	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	141	GLU	-1	-0.848	-0.924	32.318	0.006	0.006	0.000	0.000	0.000	0.000
112	A	142	LYS	1	0.941	0.950	35.195	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	143	GLU	-1	-0.800	-0.868	37.684	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	144	VAL	0	-0.016	-0.011	32.312	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	145	VAL	0	0.038	0.024	35.505	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	146	ARG	1	0.846	0.883	37.285	0.012	0.012	0.000	0.000	0.000	0.000
117	A	147	VAL	0	-0.005	-0.008	37.889	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	148	TRP	0	-0.008	0.008	33.733	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	149	PHE	0	0.062	0.015	37.467	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	150	CYS	0	-0.092	-0.047	40.675	0.000	0.000	0.000	0.000	0.000	0.000
121	A	151	ASN	0	-0.007	-0.009	38.556	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	152	ARG	1	0.759	0.868	38.002	0.026	0.026	0.000	0.000	0.000	0.000
123	A	153	ARG	1	0.929	0.962	40.553	0.015	0.015	0.000	0.000	0.000	0.000
124	A	154	GLN	0	-0.031	-0.010	43.155	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	155	ARG	1	0.883	0.912	35.458	0.039	0.039	0.000	0.000	0.000	0.000
126	A	156	GLU	-1	-0.794	-0.876	43.051	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	157	LYS	1	0.903	0.961	45.583	0.021	0.021	0.000	0.000	0.000	0.000
128	A	158	ARG	1	0.840	0.928	40.203	0.036	0.036	0.000	0.000	0.000	0.000
129	A	159	VAL	0	0.058	0.033	47.277	0.000	0.000	0.000	0.000	0.000	0.000
130	A	160	LYS	1	0.980	0.997	42.874	0.035	0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLY)