FMO DATABASE

FMODB ID: N35YQ

Calculation Name: 1AMX-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AMX

Chain ID: A

ChEMBL ID:

UniProt ID: Q53654

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	151
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1469946.673286
FMO2-HF: Nuclear repulsion	1410485.101084
FMO2-HF: Total energy	-59461.572202
FMO2-MP2: Total energy	-59638.362054

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:168:ACE )

Summations of interaction energy for fragment #1(A:168:ACE )

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.
0.625	2.119	-0.004	-0.647	-0.843	-0.001

Interaction energy analysis for fragmet #1(A:168:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.003

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	170	SER	0	0.039	0.029	3.831	0.175	1.512	-0.004	-0.637	-0.696	-0.001
4	A	171	SER	0	-0.013	-0.013	4.793	-0.018	0.037	0.000	-0.007	-0.048	0.000
5	A	172	VAL	0	0.027	0.022	7.536	-0.018	-0.018	0.000	0.000	0.000	0.000
6	A	173	PHE	0	0.019	0.032	11.153	0.073	0.073	0.000	0.000	0.000	0.000
7	A	174	TYR	0	0.000	-0.036	12.829	0.047	0.047	0.000	0.000	0.000	0.000
8	A	175	TYR	0	-0.044	-0.020	12.626	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	176	LYN	0	0.000	0.041	16.999	0.022	0.022	0.000	0.000	0.000	0.000
10	A	177	THR	0	-0.030	-0.021	18.237	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	178	GLY	0	0.057	0.018	20.560	0.007	0.007	0.000	0.000	0.000	0.000
12	A	179	ASP	-1	-0.868	-0.915	23.416	0.038	0.038	0.000	0.000	0.000	0.000
13	A	180	MET	0	0.063	0.028	25.404	0.000	0.000	0.000	0.000	0.000	0.000
14	A	181	LEU	0	-0.020	-0.001	26.146	0.001	0.001	0.000	0.000	0.000	0.000
15	A	182	PRO	0	0.006	0.007	29.031	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	183	GLU	-1	-0.949	-0.984	30.084	0.039	0.039	0.000	0.000	0.000	0.000
17	A	184	ASP	-1	-0.882	-0.958	32.251	0.029	0.029	0.000	0.000	0.000	0.000
18	A	185	THR	0	0.013	0.007	33.181	0.000	0.000	0.000	0.000	0.000	0.000
19	A	186	THR	0	-0.045	-0.010	35.286	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	187	HIS	0	-0.041	-0.029	32.011	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	188	VAL	0	0.010	0.024	28.075	0.000	0.000	0.000	0.000	0.000	0.000
22	A	189	ARG	1	0.790	0.890	23.300	-0.053	-0.053	0.000	0.000	0.000	0.000
23	A	190	TRP	0	0.066	0.023	24.461	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	191	PHE	0	-0.035	-0.016	19.620	0.011	0.011	0.000	0.000	0.000	0.000
25	A	192	LEU	0	0.021	0.021	20.255	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	193	ASN	0	-0.007	-0.001	14.875	0.030	0.030	0.000	0.000	0.000	0.000
27	A	194	ILE	0	0.036	-0.003	15.804	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	195	ASN	0	-0.014	0.004	12.812	0.025	0.025	0.000	0.000	0.000	0.000
29	A	196	ASN	0	-0.045	-0.050	10.073	0.076	0.076	0.000	0.000	0.000	0.000
30	A	197	GLU	-1	-0.926	-0.957	5.137	0.326	0.428	0.000	-0.003	-0.099	0.000
31	A	198	LYS	1	0.806	0.923	8.504	-0.375	-0.375	0.000	0.000	0.000	0.000
32	A	199	SER	0	0.014	-0.001	11.024	0.031	0.031	0.000	0.000	0.000	0.000
33	A	200	TYR	0	0.029	0.015	12.258	0.011	0.011	0.000	0.000	0.000	0.000
34	A	201	VAL	0	-0.018	-0.008	15.619	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	202	SER	0	0.000	0.003	18.047	0.007	0.007	0.000	0.000	0.000	0.000
36	A	203	LYS	1	0.813	0.943	21.105	0.039	0.039	0.000	0.000	0.000	0.000
37	A	204	ASP	-1	-0.820	-0.917	21.924	0.016	0.016	0.000	0.000	0.000	0.000
38	A	205	ILE	0	-0.047	-0.016	18.638	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	206	THR	0	-0.024	-0.014	22.341	0.006	0.006	0.000	0.000	0.000	0.000
40	A	207	ILE	0	-0.032	-0.023	20.630	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	208	LYS	1	0.926	0.973	24.651	0.018	0.018	0.000	0.000	0.000	0.000
42	A	209	ASP	-1	-0.776	-0.887	26.130	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	210	GLN	0	-0.042	-0.017	28.195	0.000	0.000	0.000	0.000	0.000	0.000
44	A	211	ILE	0	0.053	0.050	30.094	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	212	GLN	0	-0.064	-0.033	31.515	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	213	GLY	0	-0.007	-0.021	33.800	0.003	0.003	0.000	0.000	0.000	0.000
47	A	214	GLY	0	0.038	0.030	36.084	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	215	GLN	0	0.043	0.039	31.376	0.005	0.005	0.000	0.000	0.000	0.000
49	A	216	GLN	0	-0.080	-0.040	36.238	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	217	LEU	0	-0.004	0.013	31.106	0.002	0.002	0.000	0.000	0.000	0.000
51	A	218	ASP	-1	-0.854	-0.906	33.344	0.027	0.027	0.000	0.000	0.000	0.000
52	A	219	LEU	0	0.007	0.003	32.391	0.003	0.003	0.000	0.000	0.000	0.000
53	A	220	SER	0	-0.069	-0.036	33.105	0.004	0.004	0.000	0.000	0.000	0.000
54	A	221	THR	0	-0.049	-0.044	30.271	0.004	0.004	0.000	0.000	0.000	0.000
55	A	222	LEU	0	-0.062	-0.018	27.227	0.004	0.004	0.000	0.000	0.000	0.000
56	A	223	ASN	0	-0.063	-0.028	24.353	0.010	0.010	0.000	0.000	0.000	0.000
57	A	224	ILE	0	0.014	0.006	22.564	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	225	ASN	0	0.010	0.008	18.457	0.002	0.002	0.000	0.000	0.000	0.000
59	A	226	VAL	0	0.011	0.010	18.792	0.001	0.001	0.000	0.000	0.000	0.000
60	A	227	THR	0	-0.022	-0.016	14.609	0.029	0.029	0.000	0.000	0.000	0.000
61	A	228	GLY	0	0.041	0.006	14.665	0.010	0.010	0.000	0.000	0.000	0.000
62	A	229	THR	0	-0.041	-0.008	15.549	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	230	HIS	0	-0.039	-0.025	18.334	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	231	SER	0	0.016	-0.006	17.984	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	232	ASN	0	-0.026	-0.012	20.268	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	233	TYR	0	-0.012	0.013	22.268	0.002	0.002	0.000	0.000	0.000	0.000
67	A	234	TYR	0	0.008	0.004	24.121	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	235	SER	0	0.052	0.005	26.845	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	236	GLY	0	0.010	0.015	29.377	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	237	GLN	0	0.037	-0.003	33.039	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	238	SER	0	-0.038	-0.016	34.298	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	239	ALA	0	0.021	0.026	29.181	0.000	0.000	0.000	0.000	0.000	0.000
73	A	240	ILE	0	0.073	0.032	29.872	0.003	0.003	0.000	0.000	0.000	0.000
74	A	241	THR	0	0.002	-0.004	30.903	0.000	0.000	0.000	0.000	0.000	0.000
75	A	242	ASP	-1	-0.886	-0.953	30.886	0.053	0.053	0.000	0.000	0.000	0.000
76	A	243	PHE	0	0.002	0.005	23.400	0.003	0.003	0.000	0.000	0.000	0.000
77	A	244	GLU	-1	-0.832	-0.946	28.165	0.032	0.032	0.000	0.000	0.000	0.000
78	A	245	LYS	1	0.866	0.950	30.302	-0.046	-0.046	0.000	0.000	0.000	0.000
79	A	246	ALA	0	-0.022	-0.012	27.328	0.000	0.000	0.000	0.000	0.000	0.000
80	A	247	PHE	0	-0.062	-0.005	22.642	0.004	0.004	0.000	0.000	0.000	0.000
81	A	248	PRO	0	0.057	0.040	27.327	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	249	GLY	0	0.009	-0.007	29.059	0.000	0.000	0.000	0.000	0.000	0.000
83	A	250	SER	0	-0.063	-0.060	26.398	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	251	LYS	1	0.825	0.928	28.182	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	252	ILE	0	-0.007	-0.001	26.345	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	253	THR	0	-0.022	-0.007	29.853	0.000	0.000	0.000	0.000	0.000	0.000
87	A	254	VAL	0	0.023	0.011	31.557	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	255	ASP	-1	-0.859	-0.934	33.817	0.006	0.006	0.000	0.000	0.000	0.000
89	A	256	ASN	0	0.011	-0.020	36.569	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	257	THR	0	-0.010	0.019	37.916	0.000	0.000	0.000	0.000	0.000	0.000
91	A	258	LYS	1	0.910	0.951	37.612	0.002	0.002	0.000	0.000	0.000	0.000
92	A	259	ASN	0	0.036	0.034	34.635	0.001	0.001	0.000	0.000	0.000	0.000
93	A	260	THR	0	0.019	0.008	32.368	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	261	ILE	0	-0.033	-0.026	28.038	0.004	0.004	0.000	0.000	0.000	0.000
95	A	262	ASP	-1	-0.885	-0.936	28.754	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	263	VAL	0	-0.010	-0.009	23.879	0.005	0.005	0.000	0.000	0.000	0.000
97	A	264	THR	0	-0.014	-0.012	25.994	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	265	ILE	0	-0.010	0.002	20.970	0.005	0.005	0.000	0.000	0.000	0.000
99	A	266	PRO	0	0.038	0.039	23.786	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	267	GLN	0	0.019	-0.039	21.697	0.012	0.012	0.000	0.000	0.000	0.000
101	A	268	GLY	0	-0.013	0.005	21.131	0.007	0.007	0.000	0.000	0.000	0.000
102	A	269	TYR	0	-0.011	-0.013	21.759	0.012	0.012	0.000	0.000	0.000	0.000
103	A	270	GLY	0	-0.004	-0.006	19.547	0.013	0.013	0.000	0.000	0.000	0.000
104	A	271	SER	0	-0.047	-0.033	16.918	0.008	0.008	0.000	0.000	0.000	0.000
105	A	272	TYR	0	-0.036	-0.016	13.794	0.000	0.000	0.000	0.000	0.000	0.000
106	A	273	ASN	0	0.002	0.007	15.070	0.054	0.054	0.000	0.000	0.000	0.000
107	A	274	SER	0	-0.004	0.010	12.438	0.008	0.008	0.000	0.000	0.000	0.000
108	A	275	PHE	0	-0.021	-0.014	14.808	0.006	0.006	0.000	0.000	0.000	0.000
109	A	276	SER	0	-0.027	-0.003	17.133	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	277	ILE	0	0.018	0.006	18.783	0.002	0.002	0.000	0.000	0.000	0.000
111	A	278	ASN	0	-0.032	-0.038	22.372	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	279	TYR	0	0.030	0.014	24.129	0.001	0.001	0.000	0.000	0.000	0.000
113	A	280	LYS	1	0.954	0.983	27.418	-0.045	-0.045	0.000	0.000	0.000	0.000
114	A	281	THR	0	-0.036	-0.033	30.068	0.000	0.000	0.000	0.000	0.000	0.000
115	A	282	LYS	1	0.969	0.996	32.736	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	283	ILE	0	0.044	0.016	33.911	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	284	THR	0	-0.081	-0.052	37.014	0.001	0.001	0.000	0.000	0.000	0.000
118	A	285	ASN	0	-0.016	-0.011	39.540	0.000	0.000	0.000	0.000	0.000	0.000
119	A	286	GLU	-1	-0.902	-0.960	39.582	0.009	0.009	0.000	0.000	0.000	0.000
120	A	287	GLN	0	-0.038	-0.020	40.675	0.000	0.000	0.000	0.000	0.000	0.000
121	A	288	GLN	0	-0.118	-0.054	35.302	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	289	LYS	1	0.915	0.954	35.544	0.005	0.005	0.000	0.000	0.000	0.000
123	A	290	GLU	-1	-0.887	-0.935	31.685	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	291	PHE	0	0.009	0.014	31.013	0.001	0.001	0.000	0.000	0.000	0.000
125	A	292	VAL	0	-0.013	-0.002	28.984	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	293	ASN	0	-0.036	-0.045	25.593	0.002	0.002	0.000	0.000	0.000	0.000
127	A	294	ASN	0	0.016	-0.004	26.680	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	295	SER	0	0.049	0.008	23.502	0.005	0.005	0.000	0.000	0.000	0.000
129	A	296	GLN	0	-0.062	-0.044	24.923	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	297	ALA	0	-0.003	0.000	21.074	0.008	0.008	0.000	0.000	0.000	0.000
131	A	298	TRP	0	-0.038	-0.006	23.025	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	299	TYR	0	0.036	0.007	16.368	0.016	0.016	0.000	0.000	0.000	0.000
133	A	300	GLN	0	0.033	-0.007	18.986	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	301	GLU	-1	-0.851	-0.908	11.826	-0.141	-0.141	0.000	0.000	0.000	0.000
135	A	302	HIS	0	-0.002	-0.013	15.276	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	303	GLY	0	-0.004	0.005	15.364	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	304	LYS	1	0.922	0.977	10.291	0.334	0.334	0.000	0.000	0.000	0.000
138	A	305	GLU	-1	-0.926	-0.961	17.167	-0.139	-0.139	0.000	0.000	0.000	0.000
139	A	306	GLU	-1	-0.898	-0.958	19.131	-0.053	-0.053	0.000	0.000	0.000	0.000
140	A	307	VAL	0	-0.041	-0.009	18.405	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	308	ASN	0	0.029	-0.026	21.534	0.016	0.016	0.000	0.000	0.000	0.000
142	A	309	GLY	0	0.003	0.004	24.996	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	310	LYS	1	0.920	0.984	19.459	0.114	0.114	0.000	0.000	0.000	0.000
144	A	311	SER	0	0.009	-0.004	23.771	0.009	0.009	0.000	0.000	0.000	0.000
145	A	312	PHE	0	-0.035	-0.024	17.602	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	313	ASN	0	0.077	0.052	22.172	0.012	0.012	0.000	0.000	0.000	0.000
147	A	314	HIS	0	-0.030	-0.009	21.663	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	315	THR	0	0.038	0.012	24.561	0.004	0.004	0.000	0.000	0.000	0.000
149	A	316	VAL	0	-0.018	0.009	25.904	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	317	HIS	0	-0.068	-0.045	27.079	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	318	ASN	-1	-0.878	-0.939	30.053	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:168:ACE )