FMO DATABASE

FMODB ID: J34K9

Calculation Name: 1AMX-A-Xray372

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: 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:

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	150
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1467157.894017
FMO2-HF: Nuclear repulsion	1407846.358917
FMO2-HF: Total energy	-59311.5351
FMO2-MP2: Total energy	-59487.846604

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:169:THR)

Summations of interaction energy for fragment #1(A:169: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.
-3.548	-1.703	-0.007	-0.932	-0.905	0.001

Interaction energy analysis for fragmet #1(A:169:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.001

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	171	SER	0	-0.047	-0.026	3.546	-3.025	-1.180	-0.007	-0.932	-0.905	0.001
4	A	172	VAL	0	0.002	0.010	6.187	0.215	0.215	0.000	0.000	0.000	0.000
5	A	173	PHE	0	0.030	0.025	9.923	0.078	0.078	0.000	0.000	0.000	0.000
6	A	174	TYR	0	0.006	-0.038	12.001	0.057	0.057	0.000	0.000	0.000	0.000
7	A	175	TYR	0	-0.044	-0.016	12.115	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	176	LYN	0	-0.003	0.031	16.094	0.014	0.014	0.000	0.000	0.000	0.000
9	A	177	THR	0	-0.023	-0.020	17.489	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	178	GLY	0	0.061	0.023	19.901	0.002	0.002	0.000	0.000	0.000	0.000
11	A	179	ASP	-1	-0.871	-0.908	22.550	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	180	MET	0	0.040	0.018	24.698	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	181	LEU	0	-0.008	0.010	25.827	0.002	0.002	0.000	0.000	0.000	0.000
14	A	182	PRO	0	-0.001	0.002	28.182	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	183	GLU	-1	-0.916	-0.969	29.954	0.004	0.004	0.000	0.000	0.000	0.000
16	A	184	ASP	-1	-0.821	-0.910	31.991	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	185	THR	0	0.017	0.011	32.704	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	186	THR	0	-0.050	-0.016	34.662	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	187	HIS	0	-0.031	-0.042	31.984	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	188	VAL	0	0.007	0.020	27.558	0.001	0.001	0.000	0.000	0.000	0.000
21	A	189	ARG	1	0.816	0.894	23.199	0.008	0.008	0.000	0.000	0.000	0.000
22	A	190	TRP	0	0.039	0.005	24.108	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	191	PHE	0	-0.029	-0.017	19.476	0.008	0.008	0.000	0.000	0.000	0.000
24	A	192	LEU	0	0.004	0.013	19.791	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	193	ASN	0	0.015	0.015	14.753	0.025	0.025	0.000	0.000	0.000	0.000
26	A	194	ILE	0	0.042	0.001	15.388	-0.042	-0.042	0.000	0.000	0.000	0.000
27	A	195	ASN	0	-0.001	0.010	12.946	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	196	ASN	0	-0.034	-0.014	9.996	0.102	0.102	0.000	0.000	0.000	0.000
29	A	197	GLU	-1	-0.853	-0.922	5.960	-1.171	-1.171	0.000	0.000	0.000	0.000
30	A	198	LYS	1	0.798	0.908	8.784	0.176	0.176	0.000	0.000	0.000	0.000
31	A	199	SER	0	0.013	-0.011	10.716	0.053	0.053	0.000	0.000	0.000	0.000
32	A	200	TYR	0	0.025	0.017	12.435	0.029	0.029	0.000	0.000	0.000	0.000
33	A	201	VAL	0	-0.030	-0.020	15.469	-0.041	-0.041	0.000	0.000	0.000	0.000
34	A	202	SER	0	0.007	-0.001	17.891	0.015	0.015	0.000	0.000	0.000	0.000
35	A	203	LYS	1	0.800	0.911	20.760	0.128	0.128	0.000	0.000	0.000	0.000
36	A	204	ASP	-1	-0.826	-0.917	21.598	-0.070	-0.070	0.000	0.000	0.000	0.000
37	A	205	ILE	0	-0.031	-0.014	18.246	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	206	THR	0	-0.029	-0.020	21.938	0.016	0.016	0.000	0.000	0.000	0.000
39	A	207	ILE	0	-0.036	-0.023	19.922	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	208	LYS	1	0.941	0.983	24.017	0.080	0.080	0.000	0.000	0.000	0.000
41	A	209	ASP	-1	-0.766	-0.874	25.616	-0.075	-0.075	0.000	0.000	0.000	0.000
42	A	210	GLN	0	-0.025	-0.012	27.471	0.005	0.005	0.000	0.000	0.000	0.000
43	A	211	ILE	0	0.069	0.052	29.359	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	212	GLN	0	-0.064	-0.026	30.648	0.000	0.000	0.000	0.000	0.000	0.000
45	A	213	GLY	0	0.007	-0.013	32.917	0.003	0.003	0.000	0.000	0.000	0.000
46	A	214	GLY	0	0.033	0.024	35.216	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	215	GLN	0	0.012	0.019	30.460	0.003	0.003	0.000	0.000	0.000	0.000
48	A	216	GLN	0	-0.052	-0.008	35.684	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	217	LEU	0	-0.002	0.012	30.884	0.002	0.002	0.000	0.000	0.000	0.000
50	A	218	ASP	-1	-0.827	-0.888	33.211	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	219	LEU	0	0.001	-0.004	32.737	0.000	0.000	0.000	0.000	0.000	0.000
52	A	220	SER	0	-0.058	-0.040	33.314	0.001	0.001	0.000	0.000	0.000	0.000
53	A	221	THR	0	-0.047	-0.040	30.653	0.001	0.001	0.000	0.000	0.000	0.000
54	A	222	LEU	0	-0.051	-0.011	27.482	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	223	ASN	0	-0.080	-0.044	25.009	0.005	0.005	0.000	0.000	0.000	0.000
56	A	224	ILE	0	0.009	0.004	22.868	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	225	ASN	0	-0.007	0.002	19.039	0.013	0.013	0.000	0.000	0.000	0.000
58	A	226	VAL	0	0.017	0.013	19.532	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	227	THR	0	-0.003	-0.006	15.775	0.014	0.014	0.000	0.000	0.000	0.000
60	A	228	GLY	0	0.043	0.004	16.018	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	229	THR	0	-0.050	-0.012	16.827	0.022	0.022	0.000	0.000	0.000	0.000
62	A	230	HIS	0	-0.019	-0.015	19.626	0.011	0.011	0.000	0.000	0.000	0.000
63	A	231	SER	0	0.007	-0.001	19.681	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	232	ASN	0	-0.045	-0.024	21.559	0.004	0.004	0.000	0.000	0.000	0.000
65	A	233	TYR	0	0.000	0.010	23.283	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	234	TYR	0	0.011	0.008	24.861	0.002	0.002	0.000	0.000	0.000	0.000
67	A	235	SER	0	0.053	0.003	27.531	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	236	GLY	0	0.007	0.016	30.101	0.001	0.001	0.000	0.000	0.000	0.000
69	A	237	GLN	0	0.017	-0.006	33.583	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	238	SER	0	-0.032	-0.035	34.959	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	239	ALA	0	0.023	0.023	29.725	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	240	ILE	0	0.070	0.030	30.238	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	241	THR	0	0.027	0.007	31.344	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	242	ASP	-1	-0.832	-0.900	31.838	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	243	PHE	0	0.012	0.011	23.728	0.001	0.001	0.000	0.000	0.000	0.000
76	A	244	GLU	-1	-0.776	-0.885	28.761	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	245	LYS	1	0.794	0.907	30.765	0.004	0.004	0.000	0.000	0.000	0.000
78	A	246	ALA	0	-0.026	-0.011	28.254	0.002	0.002	0.000	0.000	0.000	0.000
79	A	247	PHE	0	-0.048	-0.003	23.645	0.001	0.001	0.000	0.000	0.000	0.000
80	A	248	PRO	0	0.055	0.038	27.939	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	249	GLY	0	0.006	-0.005	29.466	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	250	SER	0	-0.057	-0.055	26.667	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	251	LYS	1	0.754	0.864	28.230	0.034	0.034	0.000	0.000	0.000	0.000
84	A	252	ILE	0	-0.007	-0.001	26.284	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	253	THR	0	-0.032	-0.013	29.828	0.006	0.006	0.000	0.000	0.000	0.000
86	A	254	VAL	0	0.027	0.014	31.319	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	255	ASP	-1	-0.851	-0.917	33.602	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	256	ASN	0	0.004	-0.024	36.194	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	257	THR	0	-0.003	0.012	37.624	0.001	0.001	0.000	0.000	0.000	0.000
90	A	258	LYS	1	0.896	0.936	36.900	0.041	0.041	0.000	0.000	0.000	0.000
91	A	259	ASN	0	-0.019	0.008	33.981	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	260	THR	0	0.026	0.013	31.735	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	261	ILE	0	-0.007	-0.012	27.886	0.005	0.005	0.000	0.000	0.000	0.000
94	A	262	ASP	-1	-0.911	-0.952	28.249	-0.066	-0.066	0.000	0.000	0.000	0.000
95	A	263	VAL	0	-0.015	-0.011	23.764	0.006	0.006	0.000	0.000	0.000	0.000
96	A	264	THR	0	0.008	0.002	25.649	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	265	ILE	0	-0.013	-0.004	21.006	0.008	0.008	0.000	0.000	0.000	0.000
98	A	266	PRO	0	0.042	0.039	23.708	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	267	GLN	0	0.018	-0.028	21.751	0.008	0.008	0.000	0.000	0.000	0.000
100	A	268	GLY	0	-0.007	0.011	21.344	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	269	TYR	0	-0.008	-0.014	22.313	0.007	0.007	0.000	0.000	0.000	0.000
102	A	270	GLY	0	-0.006	0.000	19.806	0.000	0.000	0.000	0.000	0.000	0.000
103	A	271	SER	0	-0.044	-0.034	17.248	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	272	TYR	0	-0.037	-0.016	14.452	0.019	0.019	0.000	0.000	0.000	0.000
105	A	273	ASN	0	-0.008	-0.001	15.846	0.040	0.040	0.000	0.000	0.000	0.000
106	A	274	SER	0	-0.024	-0.017	12.939	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	275	PHE	0	-0.032	-0.022	15.354	0.032	0.032	0.000	0.000	0.000	0.000
108	A	276	SER	0	-0.034	-0.015	17.443	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	277	ILE	0	0.017	0.003	19.059	0.014	0.014	0.000	0.000	0.000	0.000
110	A	278	ASN	0	-0.011	-0.010	22.362	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	279	TYR	0	-0.011	-0.019	24.235	0.006	0.006	0.000	0.000	0.000	0.000
112	A	280	LYS	1	0.881	0.944	27.327	0.009	0.009	0.000	0.000	0.000	0.000
113	A	281	THR	0	-0.023	-0.028	29.979	0.000	0.000	0.000	0.000	0.000	0.000
114	A	282	LYS	1	0.890	0.956	32.461	0.019	0.019	0.000	0.000	0.000	0.000
115	A	283	ILE	0	0.037	0.014	33.140	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	284	THR	0	-0.051	-0.035	36.520	0.002	0.002	0.000	0.000	0.000	0.000
117	A	285	ASN	0	-0.009	-0.001	38.778	0.002	0.002	0.000	0.000	0.000	0.000
118	A	286	GLU	-1	-0.866	-0.945	38.523	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	287	GLN	0	-0.009	-0.005	39.349	0.000	0.000	0.000	0.000	0.000	0.000
120	A	288	GLN	0	-0.088	-0.043	34.103	0.001	0.001	0.000	0.000	0.000	0.000
121	A	289	LYS	1	0.843	0.902	33.553	0.028	0.028	0.000	0.000	0.000	0.000
122	A	290	GLU	-1	-0.843	-0.903	29.668	-0.053	-0.053	0.000	0.000	0.000	0.000
123	A	291	PHE	0	0.018	0.019	29.836	0.001	0.001	0.000	0.000	0.000	0.000
124	A	292	VAL	0	-0.018	-0.001	27.849	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	293	ASN	0	-0.003	-0.028	25.085	0.006	0.006	0.000	0.000	0.000	0.000
126	A	294	ASN	0	-0.013	-0.012	25.679	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	295	SER	0	0.051	0.016	22.549	0.000	0.000	0.000	0.000	0.000	0.000
128	A	296	GLN	0	-0.049	-0.036	23.755	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	297	ALA	0	-0.009	-0.004	20.063	0.005	0.005	0.000	0.000	0.000	0.000
130	A	298	TRP	0	-0.028	-0.012	22.035	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	299	TYR	0	0.038	0.012	15.059	0.016	0.016	0.000	0.000	0.000	0.000
132	A	300	GLN	0	0.037	0.001	18.065	0.006	0.006	0.000	0.000	0.000	0.000
133	A	301	GLU	-1	-0.800	-0.850	11.063	-0.534	-0.534	0.000	0.000	0.000	0.000
134	A	302	HIS	0	0.028	0.001	15.056	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	303	GLY	0	-0.016	-0.005	14.648	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	304	LYS	1	0.844	0.922	9.192	0.652	0.652	0.000	0.000	0.000	0.000
137	A	305	GLU	-1	-0.929	-0.963	15.483	-0.197	-0.197	0.000	0.000	0.000	0.000
138	A	306	GLU	-1	-0.839	-0.896	17.496	-0.134	-0.134	0.000	0.000	0.000	0.000
139	A	307	VAL	0	-0.038	-0.009	16.892	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	308	ASN	0	-0.020	-0.055	20.144	0.015	0.015	0.000	0.000	0.000	0.000
141	A	309	GLY	0	0.019	0.018	23.704	0.002	0.002	0.000	0.000	0.000	0.000
142	A	310	LYS	1	0.869	0.956	17.279	0.224	0.224	0.000	0.000	0.000	0.000
143	A	311	SER	0	0.000	-0.005	22.435	0.007	0.007	0.000	0.000	0.000	0.000
144	A	312	PHE	0	-0.016	-0.013	15.796	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	313	ASN	0	0.072	0.043	20.926	0.006	0.006	0.000	0.000	0.000	0.000
146	A	314	HIS	0	-0.012	0.005	20.047	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	315	THR	0	0.045	0.017	23.301	0.004	0.004	0.000	0.000	0.000	0.000
148	A	316	VAL	0	-0.016	0.013	24.597	0.000	0.000	0.000	0.000	0.000	0.000
149	A	317	HIS	0	-0.066	-0.051	24.678	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	318	ASN	0	0.013	0.014	28.117	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:169:THR)