FMO DATABASE

FMODB ID: 3QKGL

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:

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	150
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1466684.574894
FMO2-HF: Nuclear repulsion	1407372.664887
FMO2-HF: Total energy	-59311.910007
FMO2-MP2: Total energy	-59488.282734

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.
-3.821	-2.009	-0.001	-0.953	-0.859	0.003

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 : 0.012 / q_NPA : 0.004

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	-0.028	-0.016	3.665	-3.136	-1.324	-0.001	-0.953	-0.859	0.003
4	A	172	VAL	0	-0.022	-0.012	6.143	0.459	0.459	0.000	0.000	0.000	0.000
5	A	173	PHE	0	0.018	0.026	9.936	0.150	0.150	0.000	0.000	0.000	0.000
6	A	174	TYR	0	-0.001	-0.032	12.105	0.073	0.073	0.000	0.000	0.000	0.000
7	A	175	TYR	0	-0.040	-0.009	12.455	0.030	0.030	0.000	0.000	0.000	0.000
8	A	176	LYN	0	0.002	0.025	16.247	0.006	0.006	0.000	0.000	0.000	0.000
9	A	177	THR	0	-0.030	-0.023	17.762	0.017	0.017	0.000	0.000	0.000	0.000
10	A	178	GLY	0	0.064	0.021	20.173	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	179	ASP	-1	-0.863	-0.911	22.710	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	180	MET	0	0.023	0.008	24.862	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	181	LEU	0	0.010	0.020	26.204	0.006	0.006	0.000	0.000	0.000	0.000
14	A	182	PRO	0	-0.021	-0.005	28.389	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	183	GLU	-1	-0.894	-0.960	30.320	0.015	0.015	0.000	0.000	0.000	0.000
16	A	184	ASP	-1	-0.796	-0.884	32.261	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	185	THR	0	0.019	0.012	32.924	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	186	THR	0	-0.071	-0.032	34.333	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	187	HIS	0	-0.039	-0.059	32.291	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	188	VAL	0	0.001	0.022	27.642	0.006	0.006	0.000	0.000	0.000	0.000
21	A	189	ARG	1	0.817	0.899	23.566	0.026	0.026	0.000	0.000	0.000	0.000
22	A	190	TRP	0	0.032	0.005	24.192	0.002	0.002	0.000	0.000	0.000	0.000
23	A	191	PHE	0	-0.028	-0.013	19.633	0.000	0.000	0.000	0.000	0.000	0.000
24	A	192	LEU	0	0.013	0.014	20.246	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	193	ASN	0	0.017	0.018	15.280	0.015	0.015	0.000	0.000	0.000	0.000
26	A	194	ILE	0	0.052	0.015	15.768	-0.056	-0.056	0.000	0.000	0.000	0.000
27	A	195	ASN	0	0.006	-0.007	13.043	-0.092	-0.092	0.000	0.000	0.000	0.000
28	A	196	ASN	0	-0.045	-0.006	10.576	0.090	0.090	0.000	0.000	0.000	0.000
29	A	197	GLU	-1	-0.832	-0.928	6.774	-1.939	-1.939	0.000	0.000	0.000	0.000
30	A	198	LYS	1	0.791	0.909	9.088	0.643	0.643	0.000	0.000	0.000	0.000
31	A	199	SER	0	0.025	-0.009	10.628	0.029	0.029	0.000	0.000	0.000	0.000
32	A	200	TYR	0	0.022	0.022	12.398	0.086	0.086	0.000	0.000	0.000	0.000
33	A	201	VAL	0	-0.033	-0.017	15.301	-0.061	-0.061	0.000	0.000	0.000	0.000
34	A	202	SER	0	0.000	-0.003	17.753	0.026	0.026	0.000	0.000	0.000	0.000
35	A	203	LYS	1	0.802	0.903	20.477	0.264	0.264	0.000	0.000	0.000	0.000
36	A	204	ASP	-1	-0.836	-0.919	21.554	-0.215	-0.215	0.000	0.000	0.000	0.000
37	A	205	ILE	0	-0.030	0.001	18.466	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	206	THR	0	-0.014	-0.009	22.029	0.030	0.030	0.000	0.000	0.000	0.000
39	A	207	ILE	0	-0.034	-0.020	20.142	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	208	LYS	1	0.855	0.931	24.254	0.143	0.143	0.000	0.000	0.000	0.000
41	A	209	ASP	-1	-0.748	-0.864	26.153	-0.123	-0.123	0.000	0.000	0.000	0.000
42	A	210	GLN	0	-0.016	-0.013	27.857	0.008	0.008	0.000	0.000	0.000	0.000
43	A	211	ILE	0	0.076	0.056	29.610	0.003	0.003	0.000	0.000	0.000	0.000
44	A	212	GLN	0	-0.038	-0.006	31.099	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	213	GLY	0	0.022	0.000	33.243	0.003	0.003	0.000	0.000	0.000	0.000
46	A	214	GLY	0	0.060	0.026	35.488	0.002	0.002	0.000	0.000	0.000	0.000
47	A	215	GLN	0	-0.007	0.017	30.603	0.005	0.005	0.000	0.000	0.000	0.000
48	A	216	GLN	0	-0.045	-0.006	35.923	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	217	LEU	0	0.003	0.004	31.184	0.002	0.002	0.000	0.000	0.000	0.000
50	A	218	ASP	-1	-0.824	-0.888	33.433	-0.044	-0.044	0.000	0.000	0.000	0.000
51	A	219	LEU	0	0.012	0.001	33.173	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	220	SER	0	-0.070	-0.048	33.874	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	221	THR	0	-0.042	-0.037	30.767	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	222	LEU	0	-0.046	-0.003	28.007	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	223	ASN	0	-0.077	-0.050	25.507	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	224	ILE	0	0.004	-0.004	23.777	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	225	ASN	0	-0.002	0.000	19.271	0.010	0.010	0.000	0.000	0.000	0.000
58	A	226	VAL	0	0.020	0.015	19.869	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	227	THR	0	-0.004	-0.004	16.009	0.001	0.001	0.000	0.000	0.000	0.000
60	A	228	GLY	0	0.032	0.006	16.253	-0.062	-0.062	0.000	0.000	0.000	0.000
61	A	229	THR	0	-0.048	-0.023	17.195	0.037	0.037	0.000	0.000	0.000	0.000
62	A	230	HIS	0	0.010	0.005	19.968	0.029	0.029	0.000	0.000	0.000	0.000
63	A	231	SER	0	-0.003	-0.008	19.798	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	232	ASN	0	-0.062	-0.037	21.673	0.028	0.028	0.000	0.000	0.000	0.000
65	A	233	TYR	0	-0.005	-0.002	23.398	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	234	TYR	0	0.020	0.019	25.355	0.005	0.005	0.000	0.000	0.000	0.000
67	A	235	SER	0	0.033	-0.004	28.098	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	236	GLY	0	0.047	0.035	30.540	0.003	0.003	0.000	0.000	0.000	0.000
69	A	237	GLN	0	-0.005	-0.019	33.855	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	238	SER	0	-0.028	-0.028	35.455	0.001	0.001	0.000	0.000	0.000	0.000
71	A	239	ALA	0	0.019	0.026	30.065	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	240	ILE	0	0.058	0.021	30.557	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	241	THR	0	0.000	0.000	31.763	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	242	ASP	-1	-0.836	-0.897	32.316	-0.075	-0.075	0.000	0.000	0.000	0.000
75	A	243	PHE	0	0.014	0.016	24.102	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	244	GLU	-1	-0.773	-0.886	29.142	-0.111	-0.111	0.000	0.000	0.000	0.000
77	A	245	LYS	1	0.805	0.900	31.071	0.076	0.076	0.000	0.000	0.000	0.000
78	A	246	ALA	0	-0.022	-0.002	28.548	0.002	0.002	0.000	0.000	0.000	0.000
79	A	247	PHE	0	-0.027	0.005	24.105	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	248	PRO	0	0.026	0.024	28.206	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	249	GLY	0	0.014	-0.006	30.259	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	250	SER	0	-0.043	-0.043	26.818	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	251	LYS	1	0.740	0.854	28.352	0.113	0.113	0.000	0.000	0.000	0.000
84	A	252	ILE	0	0.005	0.002	26.551	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	253	THR	0	-0.023	-0.005	30.014	0.012	0.012	0.000	0.000	0.000	0.000
86	A	254	VAL	0	0.028	0.002	31.812	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	255	ASP	-1	-0.799	-0.864	34.082	-0.060	-0.060	0.000	0.000	0.000	0.000
88	A	256	ASN	0	0.003	-0.021	36.432	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	257	THR	0	-0.001	0.003	37.820	0.004	0.004	0.000	0.000	0.000	0.000
90	A	258	LYS	1	0.785	0.864	36.427	0.077	0.077	0.000	0.000	0.000	0.000
91	A	259	ASN	0	-0.012	0.005	34.389	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	260	THR	0	0.047	0.030	32.128	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	261	ILE	0	-0.024	-0.006	28.489	0.004	0.004	0.000	0.000	0.000	0.000
94	A	262	ASP	-1	-0.870	-0.924	28.985	-0.123	-0.123	0.000	0.000	0.000	0.000
95	A	263	VAL	0	-0.013	-0.008	24.386	0.006	0.006	0.000	0.000	0.000	0.000
96	A	264	THR	0	0.010	-0.006	25.733	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	265	ILE	0	0.001	-0.001	21.427	0.011	0.011	0.000	0.000	0.000	0.000
98	A	266	PRO	0	0.041	0.045	23.666	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	267	GLN	0	0.006	-0.034	21.448	0.007	0.007	0.000	0.000	0.000	0.000
100	A	268	GLY	0	-0.002	0.017	21.328	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	269	TYR	0	-0.044	-0.024	22.645	0.001	0.001	0.000	0.000	0.000	0.000
102	A	270	GLY	0	0.012	-0.004	20.000	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	271	SER	0	-0.001	-0.005	17.187	-0.063	-0.063	0.000	0.000	0.000	0.000
104	A	272	TYR	0	-0.048	-0.021	14.761	0.032	0.032	0.000	0.000	0.000	0.000
105	A	273	ASN	0	-0.001	-0.001	16.224	0.048	0.048	0.000	0.000	0.000	0.000
106	A	274	SER	0	-0.021	-0.008	13.403	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	275	PHE	0	-0.034	-0.023	15.818	0.053	0.053	0.000	0.000	0.000	0.000
108	A	276	SER	0	-0.039	-0.026	17.813	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	277	ILE	0	0.017	0.010	19.570	0.021	0.021	0.000	0.000	0.000	0.000
110	A	278	ASN	0	-0.020	-0.013	22.723	0.004	0.004	0.000	0.000	0.000	0.000
111	A	279	TYR	0	-0.023	-0.029	24.512	0.007	0.007	0.000	0.000	0.000	0.000
112	A	280	LYS	1	0.862	0.929	27.468	0.033	0.033	0.000	0.000	0.000	0.000
113	A	281	THR	0	-0.011	-0.025	30.248	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	282	LYS	1	0.837	0.933	32.696	0.026	0.026	0.000	0.000	0.000	0.000
115	A	283	ILE	0	0.026	0.010	33.601	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	284	THR	0	-0.059	-0.044	36.709	0.001	0.001	0.000	0.000	0.000	0.000
117	A	285	ASN	0	-0.020	-0.008	38.859	0.004	0.004	0.000	0.000	0.000	0.000
118	A	286	GLU	-1	-0.798	-0.899	38.594	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	287	GLN	0	-0.004	-0.007	39.005	0.002	0.002	0.000	0.000	0.000	0.000
120	A	288	GLN	0	-0.069	-0.025	34.445	0.003	0.003	0.000	0.000	0.000	0.000
121	A	289	LYS	1	0.828	0.893	34.128	0.003	0.003	0.000	0.000	0.000	0.000
122	A	290	GLU	-1	-0.850	-0.897	29.664	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	291	PHE	0	0.010	0.017	30.101	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	292	VAL	0	0.010	0.006	28.039	0.000	0.000	0.000	0.000	0.000	0.000
125	A	293	ASN	0	-0.006	-0.027	25.499	0.003	0.003	0.000	0.000	0.000	0.000
126	A	294	ASN	0	-0.038	-0.020	26.017	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	295	SER	0	0.046	0.011	22.844	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	296	GLN	0	-0.042	-0.027	23.776	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	297	ALA	0	-0.002	0.004	20.273	0.000	0.000	0.000	0.000	0.000	0.000
130	A	298	TRP	0	-0.029	-0.015	22.251	0.003	0.003	0.000	0.000	0.000	0.000
131	A	299	TYR	0	0.037	0.014	15.034	0.019	0.019	0.000	0.000	0.000	0.000
132	A	300	GLN	0	0.025	-0.001	17.813	0.025	0.025	0.000	0.000	0.000	0.000
133	A	301	GLU	-1	-0.787	-0.853	10.795	-1.091	-1.091	0.000	0.000	0.000	0.000
134	A	302	HIS	0	0.016	0.001	14.926	0.030	0.030	0.000	0.000	0.000	0.000
135	A	303	GLY	0	-0.011	-0.001	14.227	-0.058	-0.058	0.000	0.000	0.000	0.000
136	A	304	LYS	1	0.826	0.907	8.905	1.276	1.276	0.000	0.000	0.000	0.000
137	A	305	GLU	-1	-0.904	-0.953	15.410	-0.308	-0.308	0.000	0.000	0.000	0.000
138	A	306	GLU	-1	-0.839	-0.891	17.727	-0.258	-0.258	0.000	0.000	0.000	0.000
139	A	307	VAL	0	-0.033	-0.002	17.043	0.015	0.015	0.000	0.000	0.000	0.000
140	A	308	ASN	0	-0.004	-0.046	20.243	0.009	0.009	0.000	0.000	0.000	0.000
141	A	309	GLY	0	0.019	0.018	23.779	0.005	0.005	0.000	0.000	0.000	0.000
142	A	310	LYS	1	0.847	0.933	17.109	0.303	0.303	0.000	0.000	0.000	0.000
143	A	311	SER	0	0.022	0.000	22.374	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	312	PHE	0	-0.025	-0.024	15.884	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	313	ASN	0	0.063	0.045	21.087	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	314	HIS	0	-0.020	0.008	20.350	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	315	THR	0	0.030	0.007	23.540	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	316	VAL	0	-0.017	0.012	24.372	0.008	0.008	0.000	0.000	0.000	0.000
149	A	317	HIS	0	-0.049	-0.045	24.875	0.000	0.000	0.000	0.000	0.000	0.000
150	A	318	ASN	0	-0.009	-0.001	28.380	0.008	0.008	0.000	0.000	0.000	0.000

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