FMO DATABASE

FMODB ID: YQL22

Calculation Name: 1AU7-A-Xray308

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	132
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1089705.097861
FMO2-HF: Nuclear repulsion	1035812.1946
FMO2-HF: Total energy	-53892.903262
FMO2-MP2: Total energy	-54048.655404

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.
5.787	8.725	0.08	-1.395	-1.625	0.003

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 : 0.084 / q_NPA : 0.038

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	1.038	1.040	3.459	-0.647	1.475	0.007	-1.152	-0.978	0.003
4	A	8	ALA	0	0.041	0.012	2.833	0.490	1.047	0.073	-0.195	-0.436	0.000
5	A	9	LEU	0	-0.085	-0.035	4.435	0.978	1.144	0.000	-0.032	-0.134	0.000
6	A	10	GLU	-1	-0.890	-0.962	6.195	-0.611	-0.611	0.000	0.000	0.000	0.000
7	A	11	GLN	0	-0.002	-0.010	8.045	0.442	0.442	0.000	0.000	0.000	0.000
8	A	12	PHE	0	0.028	0.026	8.516	0.237	0.237	0.000	0.000	0.000	0.000
9	A	13	ALA	0	0.028	0.020	10.133	0.230	0.230	0.000	0.000	0.000	0.000
10	A	14	ASN	0	-0.068	-0.045	12.330	0.284	0.284	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.869	-0.949	13.182	-0.349	-0.349	0.000	0.000	0.000	0.000
12	A	16	PHE	0	-0.033	-0.006	14.063	0.087	0.087	0.000	0.000	0.000	0.000
13	A	17	LYS	1	0.968	0.982	15.718	0.556	0.556	0.000	0.000	0.000	0.000
14	A	18	VAL	0	-0.030	-0.025	18.055	0.067	0.067	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.973	0.984	15.902	0.421	0.421	0.000	0.000	0.000	0.000
16	A	20	ARG	1	0.860	0.961	19.915	0.399	0.399	0.000	0.000	0.000	0.000
17	A	21	ILE	0	-0.056	-0.045	21.529	0.039	0.039	0.000	0.000	0.000	0.000
18	A	22	LYS	1	0.892	0.939	23.259	0.276	0.276	0.000	0.000	0.000	0.000
19	A	23	LEU	0	0.028	0.047	21.882	0.019	0.019	0.000	0.000	0.000	0.000
20	A	24	GLY	0	-0.058	-0.024	25.501	0.020	0.020	0.000	0.000	0.000	0.000
21	A	25	TYR	0	0.031	0.035	24.052	0.003	0.003	0.000	0.000	0.000	0.000
22	A	26	THR	0	-0.060	-0.035	25.530	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	27	GLN	0	-0.012	-0.048	21.554	0.017	0.017	0.000	0.000	0.000	0.000
24	A	28	THR	0	-0.001	-0.008	24.231	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	29	ASN	0	0.009	0.007	26.770	0.002	0.002	0.000	0.000	0.000	0.000
26	A	30	VAL	0	-0.013	0.011	20.124	0.001	0.001	0.000	0.000	0.000	0.000
27	A	31	GLY	0	-0.011	-0.009	23.485	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.811	-0.907	24.402	-0.186	-0.186	0.000	0.000	0.000	0.000
29	A	33	ALA	0	0.027	0.009	24.751	0.011	0.011	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.086	-0.043	19.339	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	35	ALA	0	0.000	0.000	23.492	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	36	ALA	0	-0.035	-0.017	26.446	0.012	0.012	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.012	0.022	22.835	0.010	0.010	0.000	0.000	0.000	0.000
34	A	38	HIS	0	-0.085	-0.050	20.115	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.008	0.023	23.743	0.002	0.002	0.000	0.000	0.000	0.000
36	A	40	SER	0	-0.067	-0.037	24.623	0.009	0.009	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.870	-0.935	25.106	-0.207	-0.207	0.000	0.000	0.000	0.000
38	A	42	PHE	0	-0.083	-0.036	19.761	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	43	SER	0	0.060	0.025	24.002	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	44	GLN	0	0.069	0.017	23.898	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	45	THR	0	0.003	-0.016	23.683	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	46	THR	0	-0.037	-0.005	19.260	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	47	ILE	0	0.048	0.032	19.341	-0.060	-0.060	0.000	0.000	0.000	0.000
44	A	48	CYS	0	-0.041	-0.018	19.076	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.977	0.976	18.477	0.311	0.311	0.000	0.000	0.000	0.000
46	A	50	PHE	0	-0.002	0.007	11.307	-0.059	-0.059	0.000	0.000	0.000	0.000
47	A	51	GLU	-1	-0.741	-0.855	14.629	-0.567	-0.567	0.000	0.000	0.000	0.000
48	A	52	ASN	0	-0.098	-0.051	15.617	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	53	LEU	0	-0.011	-0.004	10.341	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	54	GLN	0	-0.040	-0.011	14.180	0.046	0.046	0.000	0.000	0.000	0.000
51	A	55	LEU	0	-0.065	-0.033	14.106	0.077	0.077	0.000	0.000	0.000	0.000
52	A	56	SER	0	0.054	0.035	13.829	-0.076	-0.076	0.000	0.000	0.000	0.000
53	A	57	PHE	0	0.100	0.022	4.072	0.057	0.150	0.000	-0.016	-0.077	0.000
54	A	58	LYS	1	1.007	1.006	9.328	0.096	0.096	0.000	0.000	0.000	0.000
55	A	59	ASN	0	0.012	0.001	11.220	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	60	ALA	0	0.039	0.017	10.187	0.023	0.023	0.000	0.000	0.000	0.000
57	A	61	CYS	0	-0.012	-0.008	6.796	-0.344	-0.344	0.000	0.000	0.000	0.000
58	A	62	LYS	1	0.975	0.993	8.977	0.490	0.490	0.000	0.000	0.000	0.000
59	A	63	LEU	0	-0.010	-0.021	12.272	0.049	0.049	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.978	1.003	5.499	2.807	2.807	0.000	0.000	0.000	0.000
61	A	65	ALA	0	-0.004	0.010	10.955	0.064	0.064	0.000	0.000	0.000	0.000
62	A	66	ILE	0	-0.048	-0.020	11.951	0.096	0.096	0.000	0.000	0.000	0.000
63	A	67	LEU	0	0.001	-0.021	14.358	0.053	0.053	0.000	0.000	0.000	0.000
64	A	68	SER	0	-0.028	-0.016	11.513	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.941	0.976	13.582	0.361	0.361	0.000	0.000	0.000	0.000
66	A	70	TRP	0	0.026	0.017	16.391	0.016	0.016	0.000	0.000	0.000	0.000
67	A	71	LEU	0	-0.016	-0.019	15.833	0.017	0.017	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.945	-0.973	14.809	-0.326	-0.326	0.000	0.000	0.000	0.000
69	A	73	GLU	-1	-0.933	-0.950	19.007	-0.190	-0.190	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.079	-0.032	21.465	0.020	0.020	0.000	0.000	0.000	0.000
71	A	75	GLU	-1	-0.870	-0.943	21.221	-0.244	-0.244	0.000	0.000	0.000	0.000
72	A	76	GLN	0	-0.044	-0.028	24.775	0.007	0.007	0.000	0.000	0.000	0.000
73	A	77	NME	0	-0.019	-0.001	28.479	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	102	ACE	0	0.074	0.034	35.527	0.001	0.001	0.000	0.000	0.000	0.000
75	A	103	LYS	1	0.897	0.918	32.725	0.146	0.146	0.000	0.000	0.000	0.000
76	A	104	ARG	1	0.996	1.023	28.613	0.189	0.189	0.000	0.000	0.000	0.000
77	A	105	ARG	1	0.954	0.965	27.881	0.202	0.202	0.000	0.000	0.000	0.000
78	A	106	THR	0	0.073	0.056	27.629	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	107	THR	0	-0.066	-0.030	23.286	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	108	ILE	0	0.028	0.012	26.083	0.001	0.001	0.000	0.000	0.000	0.000
81	A	109	SER	0	0.026	0.007	24.420	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	110	ILE	0	0.033	0.000	22.921	0.014	0.014	0.000	0.000	0.000	0.000
83	A	111	ALA	0	0.076	0.059	26.037	0.013	0.013	0.000	0.000	0.000	0.000
84	A	112	ALA	0	0.027	0.016	27.744	0.015	0.015	0.000	0.000	0.000	0.000
85	A	113	LYS	1	0.938	0.950	29.344	0.177	0.177	0.000	0.000	0.000	0.000
86	A	114	ASP	-1	-0.892	-0.938	29.192	-0.154	-0.154	0.000	0.000	0.000	0.000
87	A	115	ALA	0	0.012	0.011	32.005	0.012	0.012	0.000	0.000	0.000	0.000
88	A	116	LEU	0	-0.031	-0.020	33.407	0.009	0.009	0.000	0.000	0.000	0.000
89	A	117	GLU	-1	-0.876	-0.961	35.183	-0.101	-0.101	0.000	0.000	0.000	0.000
90	A	118	ARG	1	0.956	1.011	35.171	0.097	0.097	0.000	0.000	0.000	0.000
91	A	119	HIS	0	0.026	-0.008	37.037	0.008	0.008	0.000	0.000	0.000	0.000
92	A	120	PHE	0	-0.098	-0.048	39.623	0.004	0.004	0.000	0.000	0.000	0.000
93	A	121	GLY	0	-0.002	-0.005	41.119	0.004	0.004	0.000	0.000	0.000	0.000
94	A	122	GLU	-1	-0.940	-0.954	41.948	-0.073	-0.073	0.000	0.000	0.000	0.000
95	A	123	HIS	0	-0.011	-0.012	44.270	0.005	0.005	0.000	0.000	0.000	0.000
96	A	124	SER	0	0.050	0.043	44.484	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	125	LYS	1	0.877	0.926	44.842	0.062	0.062	0.000	0.000	0.000	0.000
98	A	126	PRO	0	0.055	0.031	42.411	0.004	0.004	0.000	0.000	0.000	0.000
99	A	127	SER	0	0.013	0.019	45.482	0.000	0.000	0.000	0.000	0.000	0.000
100	A	128	SER	0	-0.001	-0.025	45.186	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	129	GLN	0	0.063	0.035	44.417	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	130	GLU	-1	-0.834	-0.943	43.279	-0.075	-0.075	0.000	0.000	0.000	0.000
103	A	131	ILE	0	-0.054	-0.026	39.800	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	132	MET	0	-0.037	-0.028	39.257	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	133	ARG	1	1.021	1.027	39.195	0.071	0.071	0.000	0.000	0.000	0.000
106	A	134	MET	0	0.006	0.007	36.809	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	135	ALA	0	-0.074	-0.024	34.902	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	136	GLU	-1	-0.891	-0.956	33.890	-0.091	-0.091	0.000	0.000	0.000	0.000
109	A	137	GLU	-1	-0.969	-0.984	33.585	-0.110	-0.110	0.000	0.000	0.000	0.000
110	A	138	LEU	0	-0.066	-0.028	30.774	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	139	ASN	0	-0.035	-0.001	27.527	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	140	LEU	0	-0.061	-0.028	29.017	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	141	GLU	-1	-0.853	-0.932	31.722	-0.125	-0.125	0.000	0.000	0.000	0.000
114	A	142	LYS	1	0.970	0.978	34.484	0.086	0.086	0.000	0.000	0.000	0.000
115	A	143	GLU	-1	-0.861	-0.927	37.035	-0.103	-0.103	0.000	0.000	0.000	0.000
116	A	144	VAL	0	-0.006	-0.008	31.828	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	145	VAL	0	0.051	0.028	35.238	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	146	ARG	1	0.885	0.935	36.915	0.101	0.101	0.000	0.000	0.000	0.000
119	A	147	VAL	0	0.005	0.004	37.346	0.004	0.004	0.000	0.000	0.000	0.000
120	A	148	TRP	0	0.013	0.011	33.571	0.000	0.000	0.000	0.000	0.000	0.000
121	A	149	PHE	0	0.078	0.020	37.251	0.002	0.002	0.000	0.000	0.000	0.000
122	A	150	CYS	0	-0.120	-0.071	40.533	0.005	0.005	0.000	0.000	0.000	0.000
123	A	151	ASN	0	-0.049	-0.034	38.554	0.004	0.004	0.000	0.000	0.000	0.000
124	A	152	ARG	1	0.773	0.923	37.906	0.107	0.107	0.000	0.000	0.000	0.000
125	A	153	ARG	1	0.957	0.986	40.553	0.090	0.090	0.000	0.000	0.000	0.000
126	A	154	GLN	0	-0.044	-0.031	43.095	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	155	ARG	1	0.923	0.942	35.167	0.136	0.136	0.000	0.000	0.000	0.000
128	A	156	GLU	-1	-0.832	-0.907	43.051	-0.088	-0.088	0.000	0.000	0.000	0.000
129	A	157	LYS	1	0.883	0.955	45.583	0.081	0.081	0.000	0.000	0.000	0.000
130	A	158	ARG	1	0.872	0.945	39.980	0.110	0.110	0.000	0.000	0.000	0.000
131	A	159	VAL	0	0.015	0.012	47.277	0.001	0.001	0.000	0.000	0.000	0.000
132	A	160	LYS	0	0.048	0.031	43.668	-0.014	-0.014	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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