FMO DATABASE

FMODB ID: 1JZ1Z

Calculation Name: 1AYY-B-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AYY

Chain ID: B

ChEMBL ID:

UniProt ID: Q47898

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:

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	144
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1205506.726562
FMO2-HF: Nuclear repulsion	1151232.901255
FMO2-HF: Total energy	-54273.825307
FMO2-MP2: Total energy	-54429.42528

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(B:152:THR )

Summations of interaction energy for fragment #1(B:152:THR )

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.
-25.442	-33.171	33.69	-14.303	-11.654	0.007

Interaction energy analysis for fragmet #1(B:152:THR )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : 0.007

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	B	154	GLY	0	0.036	0.016	3.658	0.247	1.955	0.001	-0.667	-1.042	-0.002
4	B	155	MET	0	-0.033	-0.030	4.639	0.301	0.316	0.000	-0.005	-0.010	0.000
5	B	156	ILE	0	-0.001	-0.003	8.396	0.185	0.185	0.000	0.000	0.000	0.000
6	B	157	ALA	0	-0.023	-0.010	11.524	0.005	0.005	0.000	0.000	0.000	0.000
7	B	158	LEU	0	0.036	0.028	15.127	0.025	0.025	0.000	0.000	0.000	0.000
8	B	159	ASP	-1	-0.810	-0.896	18.819	-0.233	-0.233	0.000	0.000	0.000	0.000
9	B	160	ALA	0	-0.009	-0.028	21.321	-0.002	-0.002	0.000	0.000	0.000	0.000
10	B	161	GLN	0	-0.056	-0.027	24.367	0.011	0.011	0.000	0.000	0.000	0.000
11	B	162	GLY	0	-0.006	0.019	23.521	0.006	0.006	0.000	0.000	0.000	0.000
12	B	163	ASN	0	-0.006	-0.009	21.352	-0.020	-0.020	0.000	0.000	0.000	0.000
13	B	164	LEU	0	0.002	0.022	16.543	-0.026	-0.026	0.000	0.000	0.000	0.000
14	B	165	SER	0	-0.040	-0.030	15.145	0.076	0.076	0.000	0.000	0.000	0.000
15	B	166	GLY	0	0.015	-0.002	11.213	-0.103	-0.103	0.000	0.000	0.000	0.000
16	B	167	ALA	0	-0.035	-0.008	8.927	0.211	0.211	0.000	0.000	0.000	0.000
17	B	168	CYS	0	0.001	0.016	3.886	-0.895	-0.594	0.129	-0.094	-0.337	0.000
18	B	169	THR	0	-0.010	0.018	3.933	0.890	1.109	0.000	-0.055	-0.165	0.000
19	B	170	THR	0	0.024	-0.049	1.538	-12.984	-26.242	31.842	-11.995	-6.589	0.023
20	B	171	SER	0	0.044	0.033	3.316	-2.232	-2.165	0.034	0.124	-0.225	0.000
21	B	172	GLY	0	-0.071	-0.038	4.415	-2.621	-2.538	0.000	-0.027	-0.055	0.000
22	B	173	MET	0	-0.009	0.006	4.057	0.235	0.374	0.000	-0.009	-0.129	0.000
23	B	174	ALA	0	0.055	0.016	6.953	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	175	TYR	0	-0.014	-0.015	9.231	-0.290	-0.290	0.000	0.000	0.000	0.000
25	B	176	LYS	1	0.897	0.981	8.618	-2.581	-2.581	0.000	0.000	0.000	0.000
26	B	177	MET	0	0.013	-0.007	12.323	-0.016	-0.016	0.000	0.000	0.000	0.000
27	B	178	HIS	0	0.056	0.011	14.144	0.141	0.141	0.000	0.000	0.000	0.000
28	B	179	GLY	0	0.023	0.017	14.422	0.132	0.132	0.000	0.000	0.000	0.000
29	B	180	ARG	1	0.848	0.938	6.192	-0.876	-0.876	0.000	0.000	0.000	0.000
30	B	181	VAL	0	-0.006	-0.003	10.195	0.309	0.309	0.000	0.000	0.000	0.000
31	B	182	GLY	0	-0.048	-0.033	6.924	-0.152	-0.152	0.000	0.000	0.000	0.000
32	B	183	ASP	-1	-0.785	-0.927	5.007	-2.420	-2.355	0.000	-0.002	-0.062	0.000
33	B	184	SER	0	0.008	-0.010	2.864	0.251	0.945	0.193	-0.304	-0.582	-0.002
34	B	185	PRO	0	-0.017	0.004	5.327	-0.064	-0.038	0.000	-0.002	-0.023	0.000
35	B	186	ILE	0	-0.029	-0.008	8.743	-0.025	-0.025	0.000	0.000	0.000	0.000
36	B	187	ILE	0	0.068	0.029	10.100	-0.186	-0.186	0.000	0.000	0.000	0.000
37	B	188	GLY	0	-0.022	-0.021	12.193	0.054	0.054	0.000	0.000	0.000	0.000
38	B	189	ALA	0	-0.034	-0.018	9.546	-0.046	-0.046	0.000	0.000	0.000	0.000
39	B	190	GLY	0	0.061	0.044	6.354	-0.250	-0.250	0.000	0.000	0.000	0.000
40	B	191	LEU	0	-0.017	-0.020	6.943	-0.388	-0.388	0.000	0.000	0.000	0.000
41	B	192	PHE	0	0.018	0.008	9.524	0.207	0.207	0.000	0.000	0.000	0.000
42	B	193	VAL	0	0.003	-0.004	13.230	-0.091	-0.091	0.000	0.000	0.000	0.000
43	B	194	ASP	-1	-0.800	-0.894	15.636	-0.263	-0.263	0.000	0.000	0.000	0.000
44	B	195	ASN	0	-0.004	-0.032	19.324	-0.043	-0.043	0.000	0.000	0.000	0.000
45	B	196	GLU	-1	-0.962	-0.970	21.336	-0.234	-0.234	0.000	0.000	0.000	0.000
46	B	197	ILE	0	-0.029	0.007	20.516	-0.007	-0.007	0.000	0.000	0.000	0.000
47	B	198	GLY	0	0.005	-0.037	18.227	-0.013	-0.013	0.000	0.000	0.000	0.000
48	B	199	ALA	0	-0.051	-0.007	13.280	0.020	0.020	0.000	0.000	0.000	0.000
49	B	200	ALA	0	0.037	0.008	11.459	-0.045	-0.045	0.000	0.000	0.000	0.000
50	B	201	THR	0	-0.032	-0.017	6.028	-0.094	-0.094	0.000	0.000	0.000	0.000
51	B	202	ALA	0	0.005	-0.001	6.096	0.049	0.049	0.000	0.000	0.000	0.000
52	B	203	THR	0	-0.007	0.000	2.534	-4.982	-3.094	1.483	-1.247	-2.124	-0.012
53	B	204	GLY	0	0.031	0.017	3.275	2.116	2.359	0.008	-0.008	-0.243	0.000
54	B	205	HIS	0	0.075	0.018	4.372	-0.610	-0.529	0.000	-0.012	-0.068	0.000
55	B	206	GLY	0	0.047	0.018	5.646	0.264	0.264	0.000	0.000	0.000	0.000
56	B	207	GLU	-1	-0.858	-0.931	7.059	0.124	0.124	0.000	0.000	0.000	0.000
57	B	208	GLU	-1	-0.879	-0.958	10.294	-0.421	-0.421	0.000	0.000	0.000	0.000
58	B	209	VAL	0	0.000	0.016	7.053	0.124	0.124	0.000	0.000	0.000	0.000
59	B	210	ILE	0	-0.009	-0.012	9.717	0.109	0.109	0.000	0.000	0.000	0.000
60	B	211	ARG	1	0.778	0.905	11.757	0.448	0.448	0.000	0.000	0.000	0.000
61	B	212	THR	0	-0.052	-0.032	13.650	0.048	0.048	0.000	0.000	0.000	0.000
62	B	213	VAL	0	0.002	0.014	13.080	0.011	0.011	0.000	0.000	0.000	0.000
63	B	214	GLY	0	0.043	0.016	11.696	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	215	THR	0	-0.026	-0.005	9.209	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	216	HIS	0	0.003	0.008	11.945	0.083	0.083	0.000	0.000	0.000	0.000
66	B	217	LEU	0	-0.027	-0.001	15.064	0.069	0.069	0.000	0.000	0.000	0.000
67	B	218	VAL	0	-0.022	-0.025	12.896	0.038	0.038	0.000	0.000	0.000	0.000
68	B	219	VAL	0	0.015	-0.002	14.914	0.038	0.038	0.000	0.000	0.000	0.000
69	B	220	GLU	-1	-0.849	-0.922	17.340	-0.302	-0.302	0.000	0.000	0.000	0.000
70	B	221	LEU	0	-0.069	-0.041	18.256	0.040	0.040	0.000	0.000	0.000	0.000
71	B	222	MET	0	-0.045	-0.021	15.913	0.027	0.027	0.000	0.000	0.000	0.000
72	B	223	ASN	0	-0.006	0.005	20.977	0.040	0.040	0.000	0.000	0.000	0.000
73	B	224	GLN	0	-0.058	-0.021	23.329	0.048	0.048	0.000	0.000	0.000	0.000
74	B	225	GLY	0	0.000	0.010	24.409	0.026	0.026	0.000	0.000	0.000	0.000
75	B	226	ARG	1	0.720	0.872	21.722	0.397	0.397	0.000	0.000	0.000	0.000
76	B	227	THR	0	0.053	0.015	21.871	-0.029	-0.029	0.000	0.000	0.000	0.000
77	B	228	PRO	0	0.089	0.021	16.896	-0.032	-0.032	0.000	0.000	0.000	0.000
78	B	229	GLN	0	-0.054	-0.033	16.898	-0.033	-0.033	0.000	0.000	0.000	0.000
79	B	230	GLN	0	0.020	0.012	17.945	-0.033	-0.033	0.000	0.000	0.000	0.000
80	B	231	ALA	0	0.033	0.040	17.331	0.000	0.000	0.000	0.000	0.000	0.000
81	B	232	CYS	0	-0.048	-0.011	13.676	-0.086	-0.086	0.000	0.000	0.000	0.000
82	B	233	LYS	1	0.877	0.938	15.139	0.480	0.480	0.000	0.000	0.000	0.000
83	B	234	GLU	-1	-0.804	-0.904	17.725	-0.454	-0.454	0.000	0.000	0.000	0.000
84	B	235	ALA	0	-0.017	-0.002	14.285	0.034	0.034	0.000	0.000	0.000	0.000
85	B	236	VAL	0	0.008	-0.001	12.794	0.003	0.003	0.000	0.000	0.000	0.000
86	B	237	GLU	-1	-0.876	-0.932	15.186	-0.457	-0.457	0.000	0.000	0.000	0.000
87	B	238	ARG	1	0.928	0.963	17.687	0.527	0.527	0.000	0.000	0.000	0.000
88	B	239	ILE	0	0.022	0.014	12.006	0.059	0.059	0.000	0.000	0.000	0.000
89	B	240	VAL	0	0.027	0.009	16.347	0.065	0.065	0.000	0.000	0.000	0.000
90	B	241	LYS	1	0.920	0.969	18.419	0.470	0.470	0.000	0.000	0.000	0.000
91	B	242	ILE	0	-0.003	0.000	18.187	0.060	0.060	0.000	0.000	0.000	0.000
92	B	243	VAL	0	0.002	0.006	15.871	0.052	0.052	0.000	0.000	0.000	0.000
93	B	244	ASN	0	0.027	0.017	18.806	0.054	0.054	0.000	0.000	0.000	0.000
94	B	245	ARG	1	0.923	0.973	22.327	0.238	0.238	0.000	0.000	0.000	0.000
95	B	246	ARG	1	0.864	0.929	16.507	0.326	0.326	0.000	0.000	0.000	0.000
96	B	247	GLY	0	0.002	0.013	22.471	0.027	0.027	0.000	0.000	0.000	0.000
97	B	248	LYS	1	0.869	0.935	18.156	0.200	0.200	0.000	0.000	0.000	0.000
98	B	249	ASN	0	0.076	0.027	19.201	-0.041	-0.041	0.000	0.000	0.000	0.000
99	B	250	LEU	0	0.012	0.000	15.858	-0.015	-0.015	0.000	0.000	0.000	0.000
100	B	251	LYS	1	0.964	0.992	16.006	0.369	0.369	0.000	0.000	0.000	0.000
101	B	252	ASP	-1	-0.883	-0.928	14.704	-0.312	-0.312	0.000	0.000	0.000	0.000
102	B	253	ILE	0	-0.097	-0.041	11.609	-0.042	-0.042	0.000	0.000	0.000	0.000
103	B	254	GLN	0	0.053	0.019	8.212	0.045	0.045	0.000	0.000	0.000	0.000
104	B	255	VAL	0	-0.008	-0.002	8.285	-0.321	-0.321	0.000	0.000	0.000	0.000
105	B	256	GLY	0	0.008	0.014	7.670	0.377	0.377	0.000	0.000	0.000	0.000
106	B	257	PHE	0	-0.003	-0.011	7.610	-0.438	-0.438	0.000	0.000	0.000	0.000
107	B	258	ILE	0	0.021	0.005	7.904	0.162	0.162	0.000	0.000	0.000	0.000
108	B	259	ALA	0	-0.002	-0.020	10.628	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	260	LEU	0	0.005	-0.005	13.499	0.035	0.035	0.000	0.000	0.000	0.000
110	B	261	ASN	0	0.045	0.024	16.184	0.011	0.011	0.000	0.000	0.000	0.000
111	B	262	LYS	1	0.919	0.949	19.533	0.300	0.300	0.000	0.000	0.000	0.000
112	B	263	LYS	1	0.874	0.954	22.280	0.305	0.305	0.000	0.000	0.000	0.000
113	B	264	GLY	0	0.013	0.013	20.485	0.019	0.019	0.000	0.000	0.000	0.000
114	B	265	GLU	-1	-0.918	-0.951	20.461	-0.423	-0.423	0.000	0.000	0.000	0.000
115	B	266	TYR	0	-0.040	-0.039	15.703	-0.022	-0.022	0.000	0.000	0.000	0.000
116	B	267	GLY	0	-0.029	-0.017	15.517	0.073	0.073	0.000	0.000	0.000	0.000
117	B	268	ALA	0	0.011	0.001	12.129	-0.120	-0.120	0.000	0.000	0.000	0.000
118	B	269	TYR	0	0.008	-0.012	12.600	0.198	0.198	0.000	0.000	0.000	0.000
119	B	270	CYS	0	-0.016	0.001	11.114	-0.257	-0.257	0.000	0.000	0.000	0.000
120	B	271	ILE	0	-0.043	-0.007	12.316	0.196	0.196	0.000	0.000	0.000	0.000
121	B	272	GLN	0	-0.117	-0.083	12.857	0.217	0.217	0.000	0.000	0.000	0.000
122	B	273	ASP	-1	-0.899	-0.947	13.102	-0.825	-0.825	0.000	0.000	0.000	0.000
123	B	274	GLY	0	0.039	0.017	12.832	0.000	0.000	0.000	0.000	0.000	0.000
124	B	275	PHE	0	-0.074	-0.033	6.548	-0.149	-0.149	0.000	0.000	0.000	0.000
125	B	276	ASN	0	0.037	0.010	10.051	0.217	0.217	0.000	0.000	0.000	0.000
126	B	277	PHE	0	-0.011	-0.007	9.658	-0.453	-0.453	0.000	0.000	0.000	0.000
127	B	278	ALA	0	0.004	-0.001	10.904	0.238	0.238	0.000	0.000	0.000	0.000
128	B	279	VAL	0	-0.013	0.005	12.655	-0.081	-0.081	0.000	0.000	0.000	0.000
129	B	280	HIS	0	0.009	-0.008	15.403	0.119	0.119	0.000	0.000	0.000	0.000
130	B	281	ASP	-1	-0.776	-0.852	17.779	-0.408	-0.408	0.000	0.000	0.000	0.000
131	B	282	GLN	0	-0.013	-0.034	20.905	0.037	0.037	0.000	0.000	0.000	0.000
132	B	283	LYS	1	0.907	0.964	23.700	0.310	0.310	0.000	0.000	0.000	0.000
133	B	284	GLY	0	0.016	0.017	22.744	0.025	0.025	0.000	0.000	0.000	0.000
134	B	285	ASN	0	-0.009	0.000	16.058	-0.109	-0.109	0.000	0.000	0.000	0.000
135	B	286	ARG	1	0.766	0.860	17.863	0.534	0.534	0.000	0.000	0.000	0.000
136	B	287	LEU	0	0.002	-0.008	12.213	-0.091	-0.091	0.000	0.000	0.000	0.000
137	B	288	GLU	-1	-0.819	-0.900	15.178	-0.527	-0.527	0.000	0.000	0.000	0.000
138	B	289	THR	0	0.019	0.008	14.814	-0.119	-0.119	0.000	0.000	0.000	0.000
139	B	290	PRO	0	-0.014	-0.018	12.509	0.075	0.075	0.000	0.000	0.000	0.000
140	B	291	GLY	0	-0.020	0.005	15.561	0.058	0.058	0.000	0.000	0.000	0.000
141	B	292	PHE	0	0.000	0.005	18.671	0.079	0.079	0.000	0.000	0.000	0.000
142	B	293	ALA	0	0.021	0.015	20.137	-0.029	-0.029	0.000	0.000	0.000	0.000
143	B	294	LEU	0	0.036	0.017	21.356	-0.033	-0.033	0.000	0.000	0.000	0.000
144	B	1	NME	0	-0.006	0.009	24.212	0.029	0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:152:THR )