FMO DATABASE

FMODB ID: Q1K4Y

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	OptH
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	-1203648.063741
FMO2-HF: Nuclear repulsion	1149393.351732
FMO2-HF: Total energy	-54254.71201
FMO2-MP2: Total energy	-54410.213628

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.
-25.702	-33.433	33.685	-14.241	-11.709	0.008

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 : -0.012 / 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	0.038	0.017	3.657	0.179	1.932	-0.008	-0.676	-1.069	-0.002
4	B	155	MET	0	-0.033	-0.030	4.638	0.286	0.303	-0.001	-0.004	-0.011	0.000
5	B	156	ILE	0	-0.004	-0.005	8.396	0.174	0.174	0.000	0.000	0.000	0.000
6	B	157	ALA	0	-0.021	-0.009	11.524	0.002	0.002	0.000	0.000	0.000	0.000
7	B	158	LEU	0	0.036	0.029	15.127	0.023	0.023	0.000	0.000	0.000	0.000
8	B	159	ASP	-1	-0.810	-0.896	18.819	-0.249	-0.249	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	24.366	0.011	0.011	0.000	0.000	0.000	0.000
11	B	162	GLY	0	-0.007	0.019	23.521	0.008	0.008	0.000	0.000	0.000	0.000
12	B	163	ASN	0	-0.006	-0.009	21.352	-0.019	-0.019	0.000	0.000	0.000	0.000
13	B	164	LEU	0	0.004	0.023	16.543	-0.026	-0.026	0.000	0.000	0.000	0.000
14	B	165	SER	0	-0.041	-0.030	15.144	0.077	0.077	0.000	0.000	0.000	0.000
15	B	166	GLY	0	0.014	-0.002	11.212	-0.099	-0.099	0.000	0.000	0.000	0.000
16	B	167	ALA	0	-0.035	-0.008	8.928	0.213	0.213	0.000	0.000	0.000	0.000
17	B	168	CYS	0	-0.001	0.016	3.887	-0.935	-0.631	0.128	-0.092	-0.340	0.000
18	B	169	THR	0	-0.007	0.019	3.934	0.872	1.093	-0.001	-0.054	-0.166	0.000
19	B	170	THR	0	0.022	-0.050	1.539	-13.063	-26.369	31.854	-11.945	-6.603	0.024
20	B	171	SER	0	0.043	0.034	3.316	-2.203	-2.130	0.034	0.123	-0.230	0.000
21	B	172	GLY	0	-0.073	-0.040	4.413	-2.612	-2.531	-0.001	-0.026	-0.054	0.000
22	B	173	MET	0	-0.007	0.008	4.073	0.308	0.454	-0.001	-0.008	-0.136	0.000
23	B	174	ALA	0	0.056	0.016	6.970	-0.023	-0.023	0.000	0.000	0.000	0.000
24	B	175	TYR	0	-0.016	-0.016	9.238	-0.282	-0.282	0.000	0.000	0.000	0.000
25	B	176	LYS	1	0.897	0.981	8.618	-2.586	-2.586	0.000	0.000	0.000	0.000
26	B	177	MET	0	0.013	-0.006	12.326	-0.015	-0.015	0.000	0.000	0.000	0.000
27	B	178	HIS	0	0.055	0.010	14.125	0.137	0.137	0.000	0.000	0.000	0.000
28	B	179	GLY	0	0.024	0.017	14.422	0.131	0.131	0.000	0.000	0.000	0.000
29	B	180	ARG	1	0.847	0.938	6.157	-0.849	-0.849	0.000	0.000	0.000	0.000
30	B	181	VAL	0	-0.006	-0.003	10.144	0.302	0.302	0.000	0.000	0.000	0.000
31	B	182	GLY	0	-0.048	-0.032	6.873	-0.141	-0.141	0.000	0.000	0.000	0.000
32	B	183	ASP	-1	-0.783	-0.926	5.008	-2.562	-2.492	-0.001	-0.002	-0.066	0.000
33	B	184	SER	0	0.010	-0.011	2.864	0.190	0.881	0.193	-0.305	-0.579	-0.002
34	B	185	PRO	0	-0.018	0.003	5.327	-0.065	-0.030	-0.001	-0.001	-0.033	0.000
35	B	186	ILE	0	-0.029	-0.007	8.744	-0.003	-0.003	0.000	0.000	0.000	0.000
36	B	187	ILE	0	0.067	0.029	10.099	-0.186	-0.186	0.000	0.000	0.000	0.000
37	B	188	GLY	0	-0.021	-0.021	12.192	0.061	0.061	0.000	0.000	0.000	0.000
38	B	189	ALA	0	-0.030	-0.017	9.545	-0.037	-0.037	0.000	0.000	0.000	0.000
39	B	190	GLY	0	0.060	0.044	6.353	-0.237	-0.237	0.000	0.000	0.000	0.000
40	B	191	LEU	0	-0.016	-0.021	6.942	-0.392	-0.392	0.000	0.000	0.000	0.000
41	B	192	PHE	0	0.017	0.007	9.523	0.203	0.203	0.000	0.000	0.000	0.000
42	B	193	VAL	0	0.004	-0.003	13.231	-0.092	-0.092	0.000	0.000	0.000	0.000
43	B	194	ASP	-1	-0.803	-0.893	15.637	-0.279	-0.279	0.000	0.000	0.000	0.000
44	B	195	ASN	0	0.000	-0.031	19.324	-0.043	-0.043	0.000	0.000	0.000	0.000
45	B	196	GLU	-1	-0.965	-0.972	21.336	-0.244	-0.244	0.000	0.000	0.000	0.000
46	B	197	ILE	0	-0.027	0.007	20.516	-0.006	-0.006	0.000	0.000	0.000	0.000
47	B	198	GLY	0	0.004	-0.036	18.228	-0.010	-0.010	0.000	0.000	0.000	0.000
48	B	199	ALA	0	-0.053	-0.008	13.281	0.021	0.021	0.000	0.000	0.000	0.000
49	B	200	ALA	0	0.036	0.008	11.460	-0.036	-0.036	0.000	0.000	0.000	0.000
50	B	201	THR	0	-0.031	-0.017	6.028	-0.098	-0.098	0.000	0.000	0.000	0.000
51	B	202	ALA	0	0.005	-0.002	6.098	0.084	0.084	0.000	0.000	0.000	0.000
52	B	203	THR	0	-0.008	0.000	2.535	-4.824	-2.965	1.484	-1.234	-2.109	-0.012
53	B	204	GLY	0	0.031	0.017	3.304	2.012	2.260	0.007	-0.006	-0.248	0.000
54	B	205	HIS	0	0.077	0.018	4.381	-0.658	-0.581	-0.001	-0.011	-0.065	0.000
55	B	206	GLY	0	0.049	0.020	5.634	0.237	0.237	0.000	0.000	0.000	0.000
56	B	207	GLU	-1	-0.857	-0.931	7.030	0.115	0.115	0.000	0.000	0.000	0.000
57	B	208	GLU	-1	-0.881	-0.959	10.281	-0.411	-0.411	0.000	0.000	0.000	0.000
58	B	209	VAL	0	-0.002	0.015	7.053	0.131	0.131	0.000	0.000	0.000	0.000
59	B	210	ILE	0	-0.011	-0.012	9.717	0.101	0.101	0.000	0.000	0.000	0.000
60	B	211	ARG	1	0.780	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	13.647	0.049	0.049	0.000	0.000	0.000	0.000
62	B	213	VAL	0	0.001	0.014	13.080	0.013	0.013	0.000	0.000	0.000	0.000
63	B	214	GLY	0	0.043	0.015	11.695	0.001	0.001	0.000	0.000	0.000	0.000
64	B	215	THR	0	-0.026	-0.004	9.208	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	216	HIS	0	0.003	0.008	11.943	0.081	0.081	0.000	0.000	0.000	0.000
66	B	217	LEU	0	-0.028	-0.002	15.063	0.070	0.070	0.000	0.000	0.000	0.000
67	B	218	VAL	0	-0.011	-0.022	12.897	0.041	0.041	0.000	0.000	0.000	0.000
68	B	219	VAL	0	0.008	-0.004	14.919	0.037	0.037	0.000	0.000	0.000	0.000
69	B	220	GLU	-1	-0.847	-0.922	17.341	-0.313	-0.313	0.000	0.000	0.000	0.000
70	B	221	LEU	0	-0.072	-0.042	18.254	0.041	0.041	0.000	0.000	0.000	0.000
71	B	222	MET	0	-0.045	-0.021	15.914	0.028	0.028	0.000	0.000	0.000	0.000
72	B	223	ASN	0	-0.010	0.004	20.978	0.039	0.039	0.000	0.000	0.000	0.000
73	B	224	GLN	0	-0.054	-0.020	23.330	0.048	0.048	0.000	0.000	0.000	0.000
74	B	225	GLY	0	0.000	0.009	24.411	0.027	0.027	0.000	0.000	0.000	0.000
75	B	226	ARG	1	0.721	0.873	21.723	0.403	0.403	0.000	0.000	0.000	0.000
76	B	227	THR	0	0.052	0.016	21.872	-0.030	-0.030	0.000	0.000	0.000	0.000
77	B	228	PRO	0	0.094	0.023	16.897	-0.029	-0.029	0.000	0.000	0.000	0.000
78	B	229	GLN	0	-0.060	-0.035	16.899	-0.031	-0.031	0.000	0.000	0.000	0.000
79	B	230	GLN	0	0.015	0.009	17.947	-0.033	-0.033	0.000	0.000	0.000	0.000
80	B	231	ALA	0	0.037	0.042	17.332	0.002	0.002	0.000	0.000	0.000	0.000
81	B	232	CYS	0	-0.040	-0.008	13.677	-0.083	-0.083	0.000	0.000	0.000	0.000
82	B	233	LYS	1	0.864	0.934	15.141	0.479	0.479	0.000	0.000	0.000	0.000
83	B	234	GLU	-1	-0.799	-0.903	17.727	-0.458	-0.458	0.000	0.000	0.000	0.000
84	B	235	ALA	0	-0.014	-0.002	14.284	0.036	0.036	0.000	0.000	0.000	0.000
85	B	236	VAL	0	0.009	-0.001	12.794	0.005	0.005	0.000	0.000	0.000	0.000
86	B	237	GLU	-1	-0.879	-0.933	15.185	-0.458	-0.458	0.000	0.000	0.000	0.000
87	B	238	ARG	1	0.930	0.963	17.686	0.531	0.531	0.000	0.000	0.000	0.000
88	B	239	ILE	0	0.022	0.014	12.005	0.060	0.060	0.000	0.000	0.000	0.000
89	B	240	VAL	0	0.024	0.008	16.347	0.064	0.064	0.000	0.000	0.000	0.000
90	B	241	LYS	1	0.923	0.970	18.430	0.466	0.466	0.000	0.000	0.000	0.000
91	B	242	ILE	0	-0.004	0.000	18.186	0.059	0.059	0.000	0.000	0.000	0.000
92	B	243	VAL	0	0.002	0.006	15.882	0.052	0.052	0.000	0.000	0.000	0.000
93	B	244	ASN	0	0.027	0.017	18.814	0.053	0.053	0.000	0.000	0.000	0.000
94	B	245	ARG	1	0.923	0.973	22.339	0.234	0.234	0.000	0.000	0.000	0.000
95	B	246	ARG	1	0.864	0.929	16.506	0.319	0.319	0.000	0.000	0.000	0.000
96	B	247	GLY	0	0.002	0.013	22.472	0.026	0.026	0.000	0.000	0.000	0.000
97	B	248	LYS	1	0.871	0.936	18.169	0.191	0.191	0.000	0.000	0.000	0.000
98	B	249	ASN	0	0.075	0.027	19.227	-0.040	-0.040	0.000	0.000	0.000	0.000
99	B	250	LEU	0	0.013	0.000	15.883	-0.011	-0.011	0.000	0.000	0.000	0.000
100	B	251	LYS	1	0.962	0.992	16.045	0.349	0.349	0.000	0.000	0.000	0.000
101	B	252	ASP	-1	-0.881	-0.928	14.753	-0.281	-0.281	0.000	0.000	0.000	0.000
102	B	253	ILE	0	-0.095	-0.041	11.630	-0.031	-0.031	0.000	0.000	0.000	0.000
103	B	254	GLN	0	0.051	0.019	8.212	0.041	0.041	0.000	0.000	0.000	0.000
104	B	255	VAL	0	-0.011	-0.003	8.302	-0.291	-0.291	0.000	0.000	0.000	0.000
105	B	256	GLY	0	0.013	0.016	7.669	0.376	0.376	0.000	0.000	0.000	0.000
106	B	257	PHE	0	-0.010	-0.013	7.611	-0.445	-0.445	0.000	0.000	0.000	0.000
107	B	258	ILE	0	0.028	0.007	7.904	0.160	0.160	0.000	0.000	0.000	0.000
108	B	259	ALA	0	-0.004	-0.021	10.629	-0.017	-0.017	0.000	0.000	0.000	0.000
109	B	260	LEU	0	0.003	-0.005	13.500	0.032	0.032	0.000	0.000	0.000	0.000
110	B	261	ASN	0	0.045	0.024	16.184	0.006	0.006	0.000	0.000	0.000	0.000
111	B	262	LYS	1	0.922	0.950	19.533	0.310	0.310	0.000	0.000	0.000	0.000
112	B	263	LYS	1	0.872	0.953	22.281	0.311	0.311	0.000	0.000	0.000	0.000
113	B	264	GLY	0	0.014	0.014	20.485	0.020	0.020	0.000	0.000	0.000	0.000
114	B	265	GLU	-1	-0.917	-0.951	20.461	-0.429	-0.429	0.000	0.000	0.000	0.000
115	B	266	TYR	0	-0.044	-0.041	15.704	-0.022	-0.022	0.000	0.000	0.000	0.000
116	B	267	GLY	0	-0.027	-0.018	15.518	0.077	0.077	0.000	0.000	0.000	0.000
117	B	268	ALA	0	0.016	0.003	12.130	-0.119	-0.119	0.000	0.000	0.000	0.000
118	B	269	TYR	0	0.005	-0.013	12.601	0.198	0.198	0.000	0.000	0.000	0.000
119	B	270	CYS	0	-0.017	0.000	11.115	-0.252	-0.252	0.000	0.000	0.000	0.000
120	B	271	ILE	0	-0.039	-0.005	12.316	0.187	0.187	0.000	0.000	0.000	0.000
121	B	272	GLN	0	-0.121	-0.084	12.857	0.210	0.210	0.000	0.000	0.000	0.000
122	B	273	ASP	-1	-0.897	-0.946	13.102	-0.804	-0.804	0.000	0.000	0.000	0.000
123	B	274	GLY	0	0.032	0.014	12.833	0.008	0.008	0.000	0.000	0.000	0.000
124	B	275	PHE	0	-0.070	-0.031	6.549	-0.134	-0.134	0.000	0.000	0.000	0.000
125	B	276	ASN	0	0.037	0.010	10.052	0.209	0.209	0.000	0.000	0.000	0.000
126	B	277	PHE	0	-0.010	-0.006	9.660	-0.449	-0.449	0.000	0.000	0.000	0.000
127	B	278	ALA	0	0.003	-0.001	10.905	0.232	0.232	0.000	0.000	0.000	0.000
128	B	279	VAL	0	-0.011	0.005	12.655	-0.088	-0.088	0.000	0.000	0.000	0.000
129	B	280	HIS	0	0.008	-0.008	15.403	0.118	0.118	0.000	0.000	0.000	0.000
130	B	281	ASP	-1	-0.776	-0.851	17.778	-0.419	-0.419	0.000	0.000	0.000	0.000
131	B	282	GLN	0	-0.012	-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	23.699	0.316	0.316	0.000	0.000	0.000	0.000
133	B	284	GLY	0	0.015	0.017	22.744	0.026	0.026	0.000	0.000	0.000	0.000
134	B	285	ASN	0	-0.010	0.000	16.044	-0.110	-0.110	0.000	0.000	0.000	0.000
135	B	286	ARG	1	0.767	0.861	17.862	0.543	0.543	0.000	0.000	0.000	0.000
136	B	287	LEU	0	0.003	-0.007	12.203	-0.089	-0.089	0.000	0.000	0.000	0.000
137	B	288	GLU	-1	-0.820	-0.901	15.178	-0.531	-0.531	0.000	0.000	0.000	0.000
138	B	289	THR	0	0.018	0.008	14.815	-0.116	-0.116	0.000	0.000	0.000	0.000
139	B	290	PRO	0	-0.012	-0.018	12.510	0.073	0.073	0.000	0.000	0.000	0.000
140	B	291	GLY	0	-0.023	0.003	15.562	0.054	0.054	0.000	0.000	0.000	0.000
141	B	292	PHE	0	-0.001	0.005	18.672	0.076	0.076	0.000	0.000	0.000	0.000
142	B	293	ALA	0	0.015	0.019	20.138	-0.031	-0.031	0.000	0.000	0.000	0.000
143	B	294	LEU	0	0.039	0.024	21.348	-0.019	-0.019	0.000	0.000	0.000	0.000

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