FMO DATABASE

FMODB ID: K3KZ3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1202525.381406
FMO2-HF: Nuclear repulsion	1148269.798302
FMO2-HF: Total energy	-54255.583104
FMO2-MP2: Total energy	-54410.959851

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.
-26.245	-24.949	20.115	-9.908	-11.507	0.01

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 : -0.030 / q_NPA : -0.010

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	0.060	0.032	3.621	0.072	1.872	-0.006	-0.707	-1.087	-0.002
4	B	155	MET	0	-0.047	-0.037	4.607	0.298	0.316	-0.001	-0.005	-0.012	0.000
5	B	156	ILE	0	-0.003	-0.003	8.361	0.159	0.159	0.000	0.000	0.000	0.000
6	B	157	ALA	0	-0.023	-0.008	11.492	0.005	0.005	0.000	0.000	0.000	0.000
7	B	158	LEU	0	0.034	0.023	15.091	0.019	0.019	0.000	0.000	0.000	0.000
8	B	159	ASP	-1	-0.807	-0.897	18.785	-0.229	-0.229	0.000	0.000	0.000	0.000
9	B	160	ALA	0	-0.005	-0.023	21.290	-0.002	-0.002	0.000	0.000	0.000	0.000
10	B	161	GLN	0	-0.064	-0.028	24.353	0.015	0.015	0.000	0.000	0.000	0.000
11	B	162	GLY	0	0.008	0.026	23.481	0.007	0.007	0.000	0.000	0.000	0.000
12	B	163	ASN	0	-0.030	-0.019	21.395	-0.014	-0.014	0.000	0.000	0.000	0.000
13	B	164	LEU	0	0.014	0.019	16.820	-0.025	-0.025	0.000	0.000	0.000	0.000
14	B	165	SER	0	-0.035	-0.028	15.163	0.072	0.072	0.000	0.000	0.000	0.000
15	B	166	GLY	0	0.016	-0.003	11.202	-0.091	-0.091	0.000	0.000	0.000	0.000
16	B	167	ALA	0	-0.035	-0.009	9.029	0.199	0.199	0.000	0.000	0.000	0.000
17	B	168	CYS	0	-0.009	0.011	3.672	-1.013	-0.697	0.164	-0.092	-0.389	0.000
18	B	169	THR	0	0.008	0.021	4.132	0.753	0.934	-0.001	-0.042	-0.139	0.000
19	B	170	THR	0	0.017	-0.030	1.685	-14.497	-18.598	17.721	-7.560	-6.061	0.026
20	B	171	SER	0	0.034	0.030	3.309	-1.892	-1.852	0.032	0.140	-0.212	0.000
21	B	172	GLY	0	-0.056	-0.029	4.506	-2.263	-2.198	-0.001	-0.018	-0.046	0.000
22	B	173	MET	0	-0.005	0.001	4.258	0.062	0.214	-0.001	-0.007	-0.144	0.000
23	B	174	ALA	0	0.046	0.013	7.110	-0.072	-0.072	0.000	0.000	0.000	0.000
24	B	175	TYR	0	-0.011	-0.013	9.212	-0.235	-0.235	0.000	0.000	0.000	0.000
25	B	176	LYS	1	0.899	0.984	8.786	-2.420	-2.420	0.000	0.000	0.000	0.000
26	B	177	MET	0	0.005	-0.015	12.452	-0.025	-0.025	0.000	0.000	0.000	0.000
27	B	178	HIS	0	0.058	0.011	14.223	0.118	0.118	0.000	0.000	0.000	0.000
28	B	179	GLY	0	0.022	0.018	14.468	0.118	0.118	0.000	0.000	0.000	0.000
29	B	180	ARG	1	0.817	0.913	6.379	-0.707	-0.707	0.000	0.000	0.000	0.000
30	B	181	VAL	0	-0.008	-0.007	10.175	0.272	0.272	0.000	0.000	0.000	0.000
31	B	182	GLY	0	-0.028	-0.023	6.844	-0.128	-0.128	0.000	0.000	0.000	0.000
32	B	183	ASP	-1	-0.804	-0.930	4.875	-2.587	-2.508	-0.001	-0.003	-0.075	0.000
33	B	184	SER	0	-0.016	-0.019	3.267	0.152	0.833	0.108	-0.290	-0.499	-0.002
34	B	185	PRO	0	-0.019	0.003	5.339	-0.074	-0.039	-0.001	-0.001	-0.033	0.000
35	B	186	ILE	0	-0.024	-0.006	8.663	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	187	ILE	0	0.063	0.028	10.220	-0.183	-0.183	0.000	0.000	0.000	0.000
37	B	188	GLY	0	-0.014	-0.016	12.245	0.059	0.059	0.000	0.000	0.000	0.000
38	B	189	ALA	0	-0.020	-0.016	9.941	-0.035	-0.035	0.000	0.000	0.000	0.000
39	B	190	GLY	0	0.062	0.049	6.421	-0.233	-0.233	0.000	0.000	0.000	0.000
40	B	191	LEU	0	-0.037	-0.022	6.936	-0.384	-0.384	0.000	0.000	0.000	0.000
41	B	192	PHE	0	0.022	0.011	9.555	0.195	0.195	0.000	0.000	0.000	0.000
42	B	193	VAL	0	0.000	-0.006	13.245	-0.086	-0.086	0.000	0.000	0.000	0.000
43	B	194	ASP	-1	-0.806	-0.894	15.641	-0.269	-0.269	0.000	0.000	0.000	0.000
44	B	195	ASN	0	0.001	-0.026	19.325	-0.037	-0.037	0.000	0.000	0.000	0.000
45	B	196	GLU	-1	-0.948	-0.948	21.329	-0.224	-0.224	0.000	0.000	0.000	0.000
46	B	197	ILE	0	-0.042	-0.008	20.166	-0.004	-0.004	0.000	0.000	0.000	0.000
47	B	198	GLY	0	0.005	-0.024	18.207	-0.009	-0.009	0.000	0.000	0.000	0.000
48	B	199	ALA	0	-0.059	-0.012	13.318	0.018	0.018	0.000	0.000	0.000	0.000
49	B	200	ALA	0	0.035	0.004	11.416	-0.032	-0.032	0.000	0.000	0.000	0.000
50	B	201	THR	0	-0.030	-0.020	6.150	-0.129	-0.129	0.000	0.000	0.000	0.000
51	B	202	ALA	0	0.006	0.003	5.956	0.101	0.101	0.000	0.000	0.000	0.000
52	B	203	THR	0	-0.002	-0.001	2.489	-4.509	-2.718	2.092	-1.438	-2.445	-0.012
53	B	204	GLY	0	0.031	0.019	3.196	2.119	2.276	0.011	0.130	-0.299	0.000
54	B	205	HIS	0	0.063	0.012	4.323	-0.598	-0.516	-0.001	-0.015	-0.066	0.000
55	B	206	GLY	0	0.047	0.023	5.620	0.151	0.151	0.000	0.000	0.000	0.000
56	B	207	GLU	-1	-0.814	-0.904	6.940	0.117	0.117	0.000	0.000	0.000	0.000
57	B	208	GLU	-1	-0.811	-0.912	10.186	-0.361	-0.361	0.000	0.000	0.000	0.000
58	B	209	VAL	0	0.006	0.013	6.811	0.116	0.116	0.000	0.000	0.000	0.000
59	B	210	ILE	0	-0.005	-0.009	9.702	0.100	0.100	0.000	0.000	0.000	0.000
60	B	211	ARG	1	0.782	0.897	11.739	0.425	0.425	0.000	0.000	0.000	0.000
61	B	212	THR	0	-0.044	-0.029	13.465	0.040	0.040	0.000	0.000	0.000	0.000
62	B	213	VAL	0	-0.010	0.005	12.991	0.012	0.012	0.000	0.000	0.000	0.000
63	B	214	GLY	0	0.043	0.017	11.529	0.004	0.004	0.000	0.000	0.000	0.000
64	B	215	THR	0	-0.022	-0.011	9.063	0.010	0.010	0.000	0.000	0.000	0.000
65	B	216	HIS	0	0.000	0.012	11.825	0.088	0.088	0.000	0.000	0.000	0.000
66	B	217	LEU	0	-0.024	-0.002	14.942	0.068	0.068	0.000	0.000	0.000	0.000
67	B	218	VAL	0	-0.022	-0.025	12.750	0.040	0.040	0.000	0.000	0.000	0.000
68	B	219	VAL	0	0.017	-0.001	14.767	0.039	0.039	0.000	0.000	0.000	0.000
69	B	220	GLU	-1	-0.760	-0.865	17.328	-0.294	-0.294	0.000	0.000	0.000	0.000
70	B	221	LEU	0	-0.074	-0.036	18.074	0.036	0.036	0.000	0.000	0.000	0.000
71	B	222	MET	0	-0.053	-0.022	16.320	0.023	0.023	0.000	0.000	0.000	0.000
72	B	223	ASN	0	-0.043	-0.021	20.949	0.042	0.042	0.000	0.000	0.000	0.000
73	B	224	GLN	0	-0.103	-0.052	23.312	0.032	0.032	0.000	0.000	0.000	0.000
74	B	225	GLY	0	0.000	0.008	24.372	0.026	0.026	0.000	0.000	0.000	0.000
75	B	226	ARG	1	0.715	0.850	21.583	0.390	0.390	0.000	0.000	0.000	0.000
76	B	227	THR	0	0.040	0.004	21.824	-0.027	-0.027	0.000	0.000	0.000	0.000
77	B	228	PRO	0	0.099	0.028	16.802	-0.028	-0.028	0.000	0.000	0.000	0.000
78	B	229	GLN	0	-0.031	-0.006	16.850	-0.062	-0.062	0.000	0.000	0.000	0.000
79	B	230	GLN	0	0.029	0.022	17.893	-0.032	-0.032	0.000	0.000	0.000	0.000
80	B	231	ALA	0	0.033	0.036	17.398	0.002	0.002	0.000	0.000	0.000	0.000
81	B	232	CYS	0	-0.034	-0.008	13.713	-0.076	-0.076	0.000	0.000	0.000	0.000
82	B	233	LYS	1	0.865	0.930	15.033	0.449	0.449	0.000	0.000	0.000	0.000
83	B	234	GLU	-1	-0.823	-0.897	17.596	-0.428	-0.428	0.000	0.000	0.000	0.000
84	B	235	ALA	0	0.012	0.009	14.072	0.036	0.036	0.000	0.000	0.000	0.000
85	B	236	VAL	0	0.018	0.007	12.391	0.006	0.006	0.000	0.000	0.000	0.000
86	B	237	GLU	-1	-0.824	-0.889	14.881	-0.397	-0.397	0.000	0.000	0.000	0.000
87	B	238	ARG	1	0.932	0.968	17.515	0.508	0.508	0.000	0.000	0.000	0.000
88	B	239	ILE	0	0.018	0.011	11.817	0.057	0.057	0.000	0.000	0.000	0.000
89	B	240	VAL	0	0.012	-0.001	16.096	0.059	0.059	0.000	0.000	0.000	0.000
90	B	241	LYS	1	0.851	0.928	18.210	0.476	0.476	0.000	0.000	0.000	0.000
91	B	242	ILE	0	0.010	0.003	18.203	0.054	0.054	0.000	0.000	0.000	0.000
92	B	243	VAL	0	-0.015	0.000	15.661	0.048	0.048	0.000	0.000	0.000	0.000
93	B	244	ASN	0	0.033	0.019	18.736	0.054	0.054	0.000	0.000	0.000	0.000
94	B	245	ARG	1	0.931	0.979	22.266	0.217	0.217	0.000	0.000	0.000	0.000
95	B	246	ARG	1	0.812	0.900	15.613	0.341	0.341	0.000	0.000	0.000	0.000
96	B	247	GLY	0	0.002	0.009	22.410	0.026	0.026	0.000	0.000	0.000	0.000
97	B	248	LYS	1	0.847	0.924	18.236	0.170	0.170	0.000	0.000	0.000	0.000
98	B	249	ASN	0	0.088	0.039	19.219	-0.040	-0.040	0.000	0.000	0.000	0.000
99	B	250	LEU	0	0.021	0.001	16.024	-0.012	-0.012	0.000	0.000	0.000	0.000
100	B	251	LYS	1	0.895	0.961	16.014	0.329	0.329	0.000	0.000	0.000	0.000
101	B	252	ASP	-1	-0.884	-0.937	14.782	-0.244	-0.244	0.000	0.000	0.000	0.000
102	B	253	ILE	0	-0.086	-0.043	11.664	-0.025	-0.025	0.000	0.000	0.000	0.000
103	B	254	GLN	0	0.035	0.010	8.389	0.043	0.043	0.000	0.000	0.000	0.000
104	B	255	VAL	0	-0.016	-0.007	8.040	-0.266	-0.266	0.000	0.000	0.000	0.000
105	B	256	GLY	0	0.019	0.021	7.318	0.373	0.373	0.000	0.000	0.000	0.000
106	B	257	PHE	0	-0.009	-0.012	7.466	-0.448	-0.448	0.000	0.000	0.000	0.000
107	B	258	ILE	0	0.018	0.002	7.806	0.160	0.160	0.000	0.000	0.000	0.000
108	B	259	ALA	0	0.001	-0.019	10.569	-0.021	-0.021	0.000	0.000	0.000	0.000
109	B	260	LEU	0	-0.003	0.000	13.452	0.035	0.035	0.000	0.000	0.000	0.000
110	B	261	ASN	0	0.037	-0.002	16.138	0.011	0.011	0.000	0.000	0.000	0.000
111	B	262	LYS	1	0.910	0.934	19.495	0.293	0.293	0.000	0.000	0.000	0.000
112	B	263	LYS	1	0.886	0.957	22.246	0.305	0.305	0.000	0.000	0.000	0.000
113	B	264	GLY	0	0.005	0.012	20.435	0.019	0.019	0.000	0.000	0.000	0.000
114	B	265	GLU	-1	-0.910	-0.935	20.403	-0.408	-0.408	0.000	0.000	0.000	0.000
115	B	266	TYR	0	-0.041	-0.051	15.657	-0.024	-0.024	0.000	0.000	0.000	0.000
116	B	267	GLY	0	-0.018	-0.013	15.455	0.074	0.074	0.000	0.000	0.000	0.000
117	B	268	ALA	0	0.011	0.007	12.111	-0.115	-0.115	0.000	0.000	0.000	0.000
118	B	269	TYR	0	0.009	-0.019	12.538	0.185	0.185	0.000	0.000	0.000	0.000
119	B	270	CYS	0	-0.031	-0.007	11.156	-0.233	-0.233	0.000	0.000	0.000	0.000
120	B	271	ILE	0	-0.026	-0.002	12.324	0.176	0.176	0.000	0.000	0.000	0.000
121	B	272	GLN	0	-0.065	-0.050	12.849	0.217	0.217	0.000	0.000	0.000	0.000
122	B	273	ASP	-1	-0.857	-0.922	13.085	-0.766	-0.766	0.000	0.000	0.000	0.000
123	B	274	GLY	0	0.017	0.011	12.793	0.005	0.005	0.000	0.000	0.000	0.000
124	B	275	PHE	0	-0.076	-0.036	6.626	-0.117	-0.117	0.000	0.000	0.000	0.000
125	B	276	ASN	0	0.036	0.009	10.031	0.214	0.214	0.000	0.000	0.000	0.000
126	B	277	PHE	0	-0.001	0.000	9.642	-0.413	-0.413	0.000	0.000	0.000	0.000
127	B	278	ALA	0	0.008	0.004	10.821	0.216	0.216	0.000	0.000	0.000	0.000
128	B	279	VAL	0	-0.013	0.001	12.580	-0.081	-0.081	0.000	0.000	0.000	0.000
129	B	280	HIS	0	-0.014	-0.016	15.329	0.113	0.113	0.000	0.000	0.000	0.000
130	B	281	ASP	-1	-0.781	-0.861	17.711	-0.390	-0.390	0.000	0.000	0.000	0.000
131	B	282	GLN	0	-0.008	-0.030	20.840	0.032	0.032	0.000	0.000	0.000	0.000
132	B	283	LYS	1	0.906	0.964	23.654	0.296	0.296	0.000	0.000	0.000	0.000
133	B	284	GLY	0	0.021	0.019	22.672	0.025	0.025	0.000	0.000	0.000	0.000
134	B	285	ASN	0	-0.037	-0.015	16.311	-0.099	-0.099	0.000	0.000	0.000	0.000
135	B	286	ARG	1	0.789	0.862	17.772	0.503	0.503	0.000	0.000	0.000	0.000
136	B	287	LEU	0	0.007	-0.004	12.586	-0.083	-0.083	0.000	0.000	0.000	0.000
137	B	288	GLU	-1	-0.807	-0.866	15.092	-0.488	-0.488	0.000	0.000	0.000	0.000
138	B	289	THR	0	0.025	0.003	14.795	-0.098	-0.098	0.000	0.000	0.000	0.000
139	B	290	PRO	0	-0.014	-0.010	12.627	0.064	0.064	0.000	0.000	0.000	0.000
140	B	291	GLY	0	-0.010	0.007	15.485	0.052	0.052	0.000	0.000	0.000	0.000
141	B	292	PHE	0	-0.023	-0.012	18.601	0.074	0.074	0.000	0.000	0.000	0.000
142	B	293	ALA	0	0.002	0.002	20.062	-0.028	-0.028	0.000	0.000	0.000	0.000
143	B	294	LEU	0	0.028	0.020	21.561	-0.023	-0.023	0.000	0.000	0.000	0.000

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