FMO DATABASE

FMODB ID: 43QKN

Calculation Name: 1AYY-B-Xray372

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: 2023-03-13

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	OptAll
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	143
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1203025.477244
FMO2-HF: Nuclear repulsion	1148769.514156
FMO2-HF: Total energy	-54255.963088
FMO2-MP2: Total energy	-54411.306207

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.
-27.591	-24.778	21.435	-10.917	-13.329	-0.006

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 : -0.038 / q_NPA : -0.017

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	0.071	0.023	3.795	0.112	1.572	-0.008	-0.568	-0.884	0.000
4	B	155	MET	0	-0.057	-0.028	4.978	0.256	0.264	-0.001	-0.001	-0.005	0.000
5	B	156	ILE	0	-0.015	-0.003	8.757	0.091	0.091	0.000	0.000	0.000	0.000
6	B	157	ALA	0	-0.009	-0.004	11.872	0.019	0.019	0.000	0.000	0.000	0.000
7	B	158	LEU	0	0.037	0.012	15.512	0.000	0.000	0.000	0.000	0.000	0.000
8	B	159	ASP	-1	-0.780	-0.873	19.202	-0.209	-0.209	0.000	0.000	0.000	0.000
9	B	160	ALA	0	-0.004	-0.019	21.731	-0.001	-0.001	0.000	0.000	0.000	0.000
10	B	161	GLN	0	-0.068	-0.030	24.956	0.018	0.018	0.000	0.000	0.000	0.000
11	B	162	GLY	0	0.017	0.025	23.821	0.005	0.005	0.000	0.000	0.000	0.000
12	B	163	ASN	0	-0.076	-0.046	21.565	-0.018	-0.018	0.000	0.000	0.000	0.000
13	B	164	LEU	0	0.000	0.026	17.341	-0.021	-0.021	0.000	0.000	0.000	0.000
14	B	165	SER	0	-0.041	-0.035	15.664	0.062	0.062	0.000	0.000	0.000	0.000
15	B	166	GLY	0	0.023	0.002	11.476	-0.077	-0.077	0.000	0.000	0.000	0.000
16	B	167	ALA	0	-0.030	-0.001	9.267	0.180	0.180	0.000	0.000	0.000	0.000
17	B	168	CYS	0	-0.020	0.004	3.486	-1.141	-0.806	0.363	-0.143	-0.556	0.000
18	B	169	THR	0	-0.015	0.004	3.895	0.764	1.030	0.000	-0.078	-0.188	0.000
19	B	170	THR	0	0.040	-0.013	1.734	-15.334	-17.908	17.708	-8.236	-6.899	0.014
20	B	171	SER	0	0.034	0.038	3.239	-1.724	-1.770	0.059	0.207	-0.219	0.000
21	B	172	GLY	0	-0.015	-0.006	4.209	-2.344	-2.234	-0.001	-0.031	-0.078	0.000
22	B	173	MET	0	-0.010	-0.005	4.222	-0.046	0.152	-0.001	-0.011	-0.186	0.000
23	B	174	ALA	0	0.052	0.019	6.925	-0.056	-0.056	0.000	0.000	0.000	0.000
24	B	175	TYR	0	-0.027	-0.027	8.895	-0.222	-0.222	0.000	0.000	0.000	0.000
25	B	176	LYS	1	0.867	0.962	8.758	-2.241	-2.241	0.000	0.000	0.000	0.000
26	B	177	MET	0	0.021	0.003	11.999	-0.033	-0.033	0.000	0.000	0.000	0.000
27	B	178	HIS	0	0.044	0.009	13.569	0.124	0.124	0.000	0.000	0.000	0.000
28	B	179	GLY	0	0.032	0.021	13.690	0.137	0.137	0.000	0.000	0.000	0.000
29	B	180	ARG	1	0.772	0.881	6.125	-0.481	-0.481	0.000	0.000	0.000	0.000
30	B	181	VAL	0	0.039	0.021	9.797	0.302	0.302	0.000	0.000	0.000	0.000
31	B	182	GLY	0	-0.016	-0.018	6.259	0.059	0.059	0.000	0.000	0.000	0.000
32	B	183	ASP	-1	-0.821	-0.928	4.435	-3.541	-3.389	-0.001	-0.019	-0.132	0.000
33	B	184	SER	0	0.022	0.003	2.768	-0.355	0.547	0.635	-0.541	-0.997	-0.005
34	B	185	PRO	0	-0.025	-0.004	5.051	0.021	0.057	-0.001	-0.004	-0.031	0.000
35	B	186	ILE	0	-0.041	-0.014	8.415	0.054	0.054	0.000	0.000	0.000	0.000
36	B	187	ILE	0	0.039	0.011	10.329	-0.190	-0.190	0.000	0.000	0.000	0.000
37	B	188	GLY	0	0.018	0.015	11.814	0.086	0.086	0.000	0.000	0.000	0.000
38	B	189	ALA	0	-0.028	-0.003	9.401	-0.060	-0.060	0.000	0.000	0.000	0.000
39	B	190	GLY	0	0.076	0.052	6.008	-0.169	-0.169	0.000	0.000	0.000	0.000
40	B	191	LEU	0	-0.025	-0.005	6.663	-0.404	-0.404	0.000	0.000	0.000	0.000
41	B	192	PHE	0	0.003	-0.002	9.277	0.190	0.190	0.000	0.000	0.000	0.000
42	B	193	VAL	0	0.018	-0.004	13.030	-0.079	-0.079	0.000	0.000	0.000	0.000
43	B	194	ASP	-1	-0.839	-0.905	15.733	-0.277	-0.277	0.000	0.000	0.000	0.000
44	B	195	ASN	0	0.030	-0.007	19.456	-0.035	-0.035	0.000	0.000	0.000	0.000
45	B	196	GLU	-1	-0.936	-0.948	21.568	-0.219	-0.219	0.000	0.000	0.000	0.000
46	B	197	ILE	0	-0.020	0.004	20.321	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	198	GLY	0	0.009	-0.031	18.394	-0.005	-0.005	0.000	0.000	0.000	0.000
48	B	199	ALA	0	-0.045	-0.001	13.657	0.016	0.016	0.000	0.000	0.000	0.000
49	B	200	ALA	0	0.027	0.001	11.605	-0.015	-0.015	0.000	0.000	0.000	0.000
50	B	201	THR	0	-0.029	-0.037	6.163	-0.152	-0.152	0.000	0.000	0.000	0.000
51	B	202	ALA	0	-0.001	0.007	5.707	0.203	0.203	0.000	0.000	0.000	0.000
52	B	203	THR	0	-0.002	0.000	2.456	-4.357	-2.522	2.667	-1.734	-2.767	-0.015
53	B	204	GLY	0	0.042	0.023	3.357	2.071	2.099	0.017	0.261	-0.305	0.000
54	B	205	HIS	0	0.073	0.024	4.240	-0.767	-0.664	-0.001	-0.019	-0.082	0.000
55	B	206	GLY	0	0.036	0.018	5.267	0.206	0.206	0.000	0.000	0.000	0.000
56	B	207	GLU	-1	-0.838	-0.923	6.441	0.060	0.060	0.000	0.000	0.000	0.000
57	B	208	GLU	-1	-0.810	-0.898	9.847	-0.382	-0.382	0.000	0.000	0.000	0.000
58	B	209	VAL	0	0.020	0.029	6.408	0.146	0.146	0.000	0.000	0.000	0.000
59	B	210	ILE	0	0.008	-0.005	9.311	0.137	0.137	0.000	0.000	0.000	0.000
60	B	211	ARG	1	0.792	0.903	11.420	0.474	0.474	0.000	0.000	0.000	0.000
61	B	212	THR	0	-0.046	-0.038	12.785	0.037	0.037	0.000	0.000	0.000	0.000
62	B	213	VAL	0	-0.031	-0.013	12.983	0.022	0.022	0.000	0.000	0.000	0.000
63	B	214	GLY	0	0.040	0.024	11.418	0.012	0.012	0.000	0.000	0.000	0.000
64	B	215	THR	0	-0.015	-0.031	8.888	-0.063	-0.063	0.000	0.000	0.000	0.000
65	B	216	HIS	0	-0.026	-0.006	11.489	0.100	0.100	0.000	0.000	0.000	0.000
66	B	217	LEU	0	-0.029	0.001	14.850	0.062	0.062	0.000	0.000	0.000	0.000
67	B	218	VAL	0	0.001	-0.010	12.598	0.049	0.049	0.000	0.000	0.000	0.000
68	B	219	VAL	0	0.006	-0.001	14.720	0.044	0.044	0.000	0.000	0.000	0.000
69	B	220	GLU	-1	-0.767	-0.866	17.255	-0.296	-0.296	0.000	0.000	0.000	0.000
70	B	221	LEU	0	-0.082	-0.038	17.482	0.037	0.037	0.000	0.000	0.000	0.000
71	B	222	MET	0	-0.042	-0.012	16.295	0.026	0.026	0.000	0.000	0.000	0.000
72	B	223	ASN	0	-0.046	-0.017	20.926	0.045	0.045	0.000	0.000	0.000	0.000
73	B	224	GLN	0	-0.105	-0.057	23.369	0.028	0.028	0.000	0.000	0.000	0.000
74	B	225	GLY	0	0.012	0.006	24.557	0.014	0.014	0.000	0.000	0.000	0.000
75	B	226	ARG	1	0.719	0.847	21.243	0.396	0.396	0.000	0.000	0.000	0.000
76	B	227	THR	0	0.051	0.008	21.899	-0.027	-0.027	0.000	0.000	0.000	0.000
77	B	228	PRO	0	0.088	0.017	16.798	-0.026	-0.026	0.000	0.000	0.000	0.000
78	B	229	GLN	0	-0.034	-0.011	16.602	-0.079	-0.079	0.000	0.000	0.000	0.000
79	B	230	GLN	0	0.029	0.020	17.748	-0.035	-0.035	0.000	0.000	0.000	0.000
80	B	231	ALA	0	0.034	0.026	17.312	-0.006	-0.006	0.000	0.000	0.000	0.000
81	B	232	CYS	0	-0.027	-0.006	13.541	-0.082	-0.082	0.000	0.000	0.000	0.000
82	B	233	LYS	1	0.869	0.938	14.782	0.430	0.430	0.000	0.000	0.000	0.000
83	B	234	GLU	-1	-0.821	-0.897	17.401	-0.430	-0.430	0.000	0.000	0.000	0.000
84	B	235	ALA	0	0.022	0.015	13.789	0.031	0.031	0.000	0.000	0.000	0.000
85	B	236	VAL	0	-0.005	-0.006	12.001	-0.008	-0.008	0.000	0.000	0.000	0.000
86	B	237	GLU	-1	-0.836	-0.899	14.510	-0.387	-0.387	0.000	0.000	0.000	0.000
87	B	238	ARG	1	0.940	0.976	16.827	0.531	0.531	0.000	0.000	0.000	0.000
88	B	239	ILE	0	0.029	0.021	11.147	0.059	0.059	0.000	0.000	0.000	0.000
89	B	240	VAL	0	-0.005	-0.006	15.480	0.070	0.070	0.000	0.000	0.000	0.000
90	B	241	LYS	1	0.876	0.936	17.702	0.473	0.473	0.000	0.000	0.000	0.000
91	B	242	ILE	0	0.023	0.011	17.527	0.057	0.057	0.000	0.000	0.000	0.000
92	B	243	VAL	0	-0.039	-0.020	15.264	0.048	0.048	0.000	0.000	0.000	0.000
93	B	244	ASN	0	0.028	0.015	18.291	0.058	0.058	0.000	0.000	0.000	0.000
94	B	245	ARG	1	0.928	0.972	21.900	0.224	0.224	0.000	0.000	0.000	0.000
95	B	246	ARG	1	0.842	0.912	15.166	0.377	0.377	0.000	0.000	0.000	0.000
96	B	247	GLY	0	0.027	0.031	22.131	0.026	0.026	0.000	0.000	0.000	0.000
97	B	248	LYS	1	0.790	0.878	18.092	0.188	0.188	0.000	0.000	0.000	0.000
98	B	249	ASN	0	0.038	0.009	19.285	-0.046	-0.046	0.000	0.000	0.000	0.000
99	B	250	LEU	0	0.041	0.010	16.032	-0.017	-0.017	0.000	0.000	0.000	0.000
100	B	251	LYS	1	0.880	0.953	16.146	0.306	0.306	0.000	0.000	0.000	0.000
101	B	252	ASP	-1	-0.828	-0.903	15.126	-0.211	-0.211	0.000	0.000	0.000	0.000
102	B	253	ILE	0	-0.079	-0.038	11.516	-0.010	-0.010	0.000	0.000	0.000	0.000
103	B	254	GLN	0	0.020	-0.001	8.362	0.024	0.024	0.000	0.000	0.000	0.000
104	B	255	VAL	0	-0.012	-0.007	7.594	-0.235	-0.235	0.000	0.000	0.000	0.000
105	B	256	GLY	0	0.022	0.019	7.319	0.439	0.439	0.000	0.000	0.000	0.000
106	B	257	PHE	0	-0.028	-0.019	7.279	-0.559	-0.559	0.000	0.000	0.000	0.000
107	B	258	ILE	0	0.026	0.003	8.112	0.171	0.171	0.000	0.000	0.000	0.000
108	B	259	ALA	0	0.013	-0.014	10.566	-0.038	-0.038	0.000	0.000	0.000	0.000
109	B	260	LEU	0	-0.005	0.005	13.513	0.038	0.038	0.000	0.000	0.000	0.000
110	B	261	ASN	0	0.044	-0.003	16.338	0.011	0.011	0.000	0.000	0.000	0.000
111	B	262	LYS	1	0.872	0.924	19.731	0.293	0.293	0.000	0.000	0.000	0.000
112	B	263	LYS	1	0.848	0.916	22.510	0.329	0.329	0.000	0.000	0.000	0.000
113	B	264	GLY	0	0.008	0.009	20.512	0.020	0.020	0.000	0.000	0.000	0.000
114	B	265	GLU	-1	-0.875	-0.905	20.629	-0.377	-0.377	0.000	0.000	0.000	0.000
115	B	266	TYR	0	-0.051	-0.052	16.055	-0.019	-0.019	0.000	0.000	0.000	0.000
116	B	267	GLY	0	-0.015	-0.011	15.584	0.066	0.066	0.000	0.000	0.000	0.000
117	B	268	ALA	0	0.037	0.024	12.070	-0.112	-0.112	0.000	0.000	0.000	0.000
118	B	269	TYR	0	-0.006	-0.013	12.495	0.172	0.172	0.000	0.000	0.000	0.000
119	B	270	CYS	0	-0.061	-0.028	11.233	-0.217	-0.217	0.000	0.000	0.000	0.000
120	B	271	ILE	0	-0.011	0.002	12.062	0.169	0.169	0.000	0.000	0.000	0.000
121	B	272	GLN	0	-0.062	-0.044	12.804	0.211	0.211	0.000	0.000	0.000	0.000
122	B	273	ASP	-1	-0.780	-0.870	13.055	-0.706	-0.706	0.000	0.000	0.000	0.000
123	B	274	GLY	0	-0.044	-0.021	12.956	-0.035	-0.035	0.000	0.000	0.000	0.000
124	B	275	PHE	0	-0.058	-0.036	6.984	-0.067	-0.067	0.000	0.000	0.000	0.000
125	B	276	ASN	0	0.016	0.002	10.308	0.255	0.255	0.000	0.000	0.000	0.000
126	B	277	PHE	0	-0.026	-0.006	10.165	-0.336	-0.336	0.000	0.000	0.000	0.000
127	B	278	ALA	0	0.019	0.014	10.966	0.197	0.197	0.000	0.000	0.000	0.000
128	B	279	VAL	0	-0.015	-0.005	12.623	-0.100	-0.100	0.000	0.000	0.000	0.000
129	B	280	HIS	0	-0.021	-0.021	15.414	0.103	0.103	0.000	0.000	0.000	0.000
130	B	281	ASP	-1	-0.777	-0.852	18.260	-0.351	-0.351	0.000	0.000	0.000	0.000
131	B	282	GLN	0	0.000	-0.025	21.448	0.024	0.024	0.000	0.000	0.000	0.000
132	B	283	LYS	1	0.908	0.966	24.248	0.279	0.279	0.000	0.000	0.000	0.000
133	B	284	GLY	0	0.023	0.019	23.182	0.020	0.020	0.000	0.000	0.000	0.000
134	B	285	ASN	0	-0.031	-0.018	16.780	-0.089	-0.089	0.000	0.000	0.000	0.000
135	B	286	ARG	1	0.776	0.852	17.846	0.452	0.452	0.000	0.000	0.000	0.000
136	B	287	LEU	0	0.002	-0.004	13.342	-0.069	-0.069	0.000	0.000	0.000	0.000
137	B	288	GLU	-1	-0.793	-0.862	15.190	-0.446	-0.446	0.000	0.000	0.000	0.000
138	B	289	THR	0	0.036	0.007	14.752	-0.096	-0.096	0.000	0.000	0.000	0.000
139	B	290	PRO	0	-0.016	-0.011	13.023	0.039	0.039	0.000	0.000	0.000	0.000
140	B	291	GLY	0	-0.015	-0.004	15.402	0.068	0.068	0.000	0.000	0.000	0.000
141	B	292	PHE	0	-0.027	-0.016	18.519	0.068	0.068	0.000	0.000	0.000	0.000
142	B	293	ALA	0	-0.003	-0.001	19.926	-0.032	-0.032	0.000	0.000	0.000	0.000
143	B	294	LEU	0	0.023	0.026	21.320	-0.017	-0.017	0.000	0.000	0.000	0.000

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