FMO DATABASE

FMODB ID: 7GY4K

Calculation Name: 1AL0-4-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AL0

Chain ID: 4

ChEMBL ID:

UniProt ID: P03641

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	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	146
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1355987.770691
FMO2-HF: Nuclear repulsion	1298944.602012
FMO2-HF: Total energy	-57043.168679
FMO2-MP2: Total energy	-57209.950654

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(4:7:GLN)

Summations of interaction energy for fragment #1(4:7:GLN)

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.
-0.755	0.832	-0.008	-0.71	-0.87	0

Interaction energy analysis for fragmet #1(4:7:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.041

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].
3	4	9	VAL	0	0.062	0.051	3.866	-1.601	-0.014	-0.008	-0.710	-0.870
4	4	10	ARG	0	0.110	0.091	6.128	0.368	0.368	0.000	0.000	0.000
5	4	11	PHE	0	0.091	0.019	9.610	-0.043	-0.043	0.000	0.000	0.000
6	4	12	GLN	0	0.001	-0.003	12.624	-0.021	-0.021	0.000	0.000	0.000
7	4	13	THR	0	-0.056	-0.031	10.095	-0.042	-0.042	0.000	0.000	0.000
8	4	14	ALA	0	-0.001	0.001	10.480	-0.036	-0.036	0.000	0.000	0.000
9	4	15	LEU	0	0.039	0.017	11.633	-0.011	-0.011	0.000	0.000	0.000
10	4	16	ALA	0	-0.004	-0.008	15.222	-0.005	-0.005	0.000	0.000	0.000
11	4	17	SER	0	-0.048	-0.014	11.927	-0.018	-0.018	0.000	0.000	0.000
12	4	18	ILE	0	0.025	-0.005	12.985	-0.002	-0.002	0.000	0.000	0.000
13	4	19	LYS	1	0.887	0.967	15.611	-0.005	-0.005	0.000	0.000	0.000
14	4	20	LEU	0	-0.057	-0.022	16.407	0.003	0.003	0.000	0.000	0.000
15	4	21	ILE	0	-0.056	-0.015	14.577	0.001	0.001	0.000	0.000	0.000
16	4	22	GLN	0	0.032	-0.009	18.090	-0.010	-0.010	0.000	0.000	0.000
17	4	23	ALA	0	-0.014	0.023	16.475	-0.004	-0.004	0.000	0.000	0.000
18	4	24	SER	0	-0.018	-0.011	17.971	-0.001	-0.001	0.000	0.000	0.000
19	4	25	ALA	0	0.011	-0.010	18.552	0.006	0.006	0.000	0.000	0.000
20	4	26	VAL	0	-0.057	-0.009	13.308	-0.003	-0.003	0.000	0.000	0.000
21	4	27	LEU	0	-0.046	-0.009	16.010	0.024	0.024	0.000	0.000	0.000
22	4	28	ASP	-1	-0.864	-0.935	18.124	-0.031	-0.031	0.000	0.000	0.000
23	4	29	LEU	0	-0.101	-0.048	21.190	0.005	0.005	0.000	0.000	0.000
24	4	30	THR	0	0.009	0.001	23.500	-0.009	-0.009	0.000	0.000	0.000
25	4	31	GLU	-1	-0.927	-0.978	26.101	-0.052	-0.052	0.000	0.000	0.000
26	4	32	ASP	-1	-0.905	-0.953	26.974	-0.030	-0.030	0.000	0.000	0.000
27	4	33	ASP	-1	-0.863	-0.933	26.472	-0.012	-0.012	0.000	0.000	0.000
28	4	34	PHE	0	-0.016	-0.020	21.179	0.005	0.005	0.000	0.000	0.000
29	4	35	ASP	-1	-0.836	-0.923	26.103	-0.007	-0.007	0.000	0.000	0.000
30	4	36	PHE	0	-0.003	-0.004	29.476	0.005	0.005	0.000	0.000	0.000
31	4	37	LEU	0	-0.030	-0.021	24.072	0.004	0.004	0.000	0.000	0.000
32	4	38	THR	0	-0.055	-0.029	24.980	0.004	0.004	0.000	0.000	0.000
33	4	39	SER	0	-0.007	0.025	28.013	0.000	0.000	0.000	0.000	0.000
34	4	40	ASN	0	-0.098	-0.067	31.683	0.005	0.005	0.000	0.000	0.000
35	4	41	LYS	1	0.919	0.959	34.484	0.009	0.009	0.000	0.000	0.000
36	4	42	VAL	0	0.001	-0.001	35.608	0.001	0.001	0.000	0.000	0.000
37	4	43	TRP	0	-0.028	0.004	29.210	0.000	0.000	0.000	0.000	0.000
38	4	44	ILE	0	0.059	0.027	36.836	0.002	0.002	0.000	0.000	0.000
39	4	45	ALA	0	-0.041	-0.027	38.439	0.000	0.000	0.000	0.000	0.000
40	4	46	THR	0	-0.013	-0.017	40.045	0.000	0.000	0.000	0.000	0.000
41	4	47	ASP	-1	-0.857	-0.935	35.367	0.001	0.001	0.000	0.000	0.000
42	4	48	ARG	1	0.962	0.984	34.498	-0.021	-0.021	0.000	0.000	0.000
43	4	49	SER	0	0.023	0.007	33.416	0.001	0.001	0.000	0.000	0.000
44	4	50	ARG	1	0.941	0.964	31.354	0.006	0.006	0.000	0.000	0.000
45	4	51	ALA	0	0.034	0.045	29.911	-0.001	-0.001	0.000	0.000	0.000
46	4	52	ARG	1	0.909	0.958	28.467	-0.036	-0.036	0.000	0.000	0.000
47	4	53	ARG	1	0.873	0.943	27.059	0.012	0.012	0.000	0.000	0.000
48	4	54	CYS	0	-0.008	-0.013	25.371	0.000	0.000	0.000	0.000	0.000
49	4	55	VAL	0	0.040	0.017	23.813	0.001	0.001	0.000	0.000	0.000
50	4	56	GLU	-1	-0.867	-0.947	22.680	0.042	0.042	0.000	0.000	0.000
51	4	57	ALA	0	0.027	0.011	21.543	0.009	0.009	0.000	0.000	0.000
52	4	58	CYS	0	-0.047	-0.012	19.212	-0.003	-0.003	0.000	0.000	0.000
53	4	59	VAL	0	-0.046	-0.018	17.818	0.009	0.009	0.000	0.000	0.000
54	4	60	TYR	0	0.002	-0.019	17.244	0.020	0.020	0.000	0.000	0.000
55	4	61	GLY	0	0.086	0.069	16.646	0.014	0.014	0.000	0.000	0.000
56	4	62	THR	0	0.016	-0.043	13.284	0.027	0.027	0.000	0.000	0.000
57	4	63	LEU	0	-0.047	-0.013	11.913	0.046	0.046	0.000	0.000	0.000
58	4	64	ASP	-1	-0.809	-0.887	11.796	0.227	0.227	0.000	0.000	0.000
59	4	65	PHE	0	-0.093	-0.025	9.649	0.040	0.040	0.000	0.000	0.000
60	4	66	VAL	0	-0.077	-0.041	6.995	0.092	0.092	0.000	0.000	0.000
61	4	67	GLY	0	-0.032	-0.002	8.587	0.182	0.182	0.000	0.000	0.000
62	4	68	TYR	0	-0.145	-0.146	9.591	-0.091	-0.091	0.000	0.000	0.000
63	4	69	PRO	0	0.003	0.004	12.088	-0.067	-0.067	0.000	0.000	0.000
64	4	70	ARG	1	0.906	0.931	14.851	-0.096	-0.096	0.000	0.000	0.000
65	4	71	PHE	0	-0.078	-0.042	15.438	0.017	0.017	0.000	0.000	0.000
66	4	72	PRO	0	0.019	0.005	20.348	-0.004	-0.004	0.000	0.000	0.000
67	4	73	ALA	0	0.046	0.038	20.077	0.014	0.014	0.000	0.000	0.000
68	4	74	PRO	0	-0.008	-0.001	18.816	-0.012	-0.012	0.000	0.000	0.000
69	4	75	VAL	0	0.069	0.031	21.860	-0.003	-0.003	0.000	0.000	0.000
70	4	76	GLU	-1	-0.870	-0.968	20.853	0.115	0.115	0.000	0.000	0.000
71	4	77	PHE	0	-0.003	-0.003	15.285	-0.002	-0.002	0.000	0.000	0.000
72	4	78	ILE	0	0.034	0.019	19.952	-0.010	-0.010	0.000	0.000	0.000
73	4	79	ALA	0	-0.004	-0.006	22.818	-0.009	-0.009	0.000	0.000	0.000
74	4	80	ALA	0	0.061	0.021	19.171	-0.007	-0.007	0.000	0.000	0.000
75	4	81	VAL	0	0.001	0.015	19.457	-0.010	-0.010	0.000	0.000	0.000
76	4	82	ILE	0	-0.026	-0.025	21.438	-0.008	-0.008	0.000	0.000	0.000
77	4	83	ALA	0	-0.037	-0.009	23.096	-0.003	-0.003	0.000	0.000	0.000
78	4	84	TYR	0	-0.090	-0.058	19.188	-0.005	-0.005	0.000	0.000	0.000
79	4	85	TYR	0	0.006	-0.037	17.860	-0.008	-0.008	0.000	0.000	0.000
80	4	86	VAL	0	0.032	0.038	23.656	-0.004	-0.004	0.000	0.000	0.000
81	4	87	HIS	0	0.034	0.032	27.313	0.004	0.004	0.000	0.000	0.000
82	4	88	PRO	0	-0.068	-0.050	30.173	0.002	0.002	0.000	0.000	0.000
83	4	89	VAL	0	0.026	0.014	32.291	0.002	0.002	0.000	0.000	0.000
84	4	90	ASN	0	0.009	-0.012	32.138	0.000	0.000	0.000	0.000	0.000
85	4	91	ILE	0	0.038	0.047	29.186	0.001	0.001	0.000	0.000	0.000
86	4	92	GLN	0	0.008	0.002	31.540	0.004	0.004	0.000	0.000	0.000
87	4	93	THR	0	0.020	-0.007	34.267	0.002	0.002	0.000	0.000	0.000
88	4	94	ALA	0	0.042	0.033	29.290	0.000	0.000	0.000	0.000	0.000
89	4	95	CYS	0	-0.048	-0.023	30.388	0.003	0.003	0.000	0.000	0.000
90	4	96	LEU	0	-0.030	-0.027	31.367	0.001	0.001	0.000	0.000	0.000
91	4	97	ILE	0	-0.109	-0.043	31.382	-0.001	-0.001	0.000	0.000	0.000
92	4	98	MET	0	-0.017	0.001	26.356	-0.002	-0.002	0.000	0.000	0.000
93	4	99	GLU	-1	-0.964	-0.979	30.271	0.042	0.042	0.000	0.000	0.000
94	4	100	GLY	0	-0.048	-0.019	32.651	-0.003	-0.003	0.000	0.000	0.000
95	4	101	ALA	0	-0.037	-0.033	31.631	0.001	0.001	0.000	0.000	0.000
96	4	102	GLU	-1	-0.937	-0.954	32.108	0.024	0.024	0.000	0.000	0.000
97	4	103	PHE	0	0.000	-0.006	31.265	0.002	0.002	0.000	0.000	0.000
98	4	104	THR	0	-0.001	0.002	26.755	-0.002	-0.002	0.000	0.000	0.000
99	4	105	GLU	-1	-0.917	-0.972	23.912	0.041	0.041	0.000	0.000	0.000
100	4	106	ASN	0	-0.051	-0.026	25.945	-0.006	-0.006	0.000	0.000	0.000
101	4	107	ILE	0	-0.019	0.006	23.085	0.006	0.006	0.000	0.000	0.000
102	4	108	ILE	0	-0.024	-0.009	22.219	-0.005	-0.005	0.000	0.000	0.000
103	4	109	ASN	0	0.075	0.035	26.313	0.003	0.003	0.000	0.000	0.000
104	4	110	GLY	0	-0.017	-0.001	29.622	0.000	0.000	0.000	0.000	0.000
105	4	111	VAL	0	-0.060	-0.045	24.611	0.004	0.004	0.000	0.000	0.000
106	4	112	GLU	-1	-0.866	-0.937	27.795	0.049	0.049	0.000	0.000	0.000
107	4	113	ARG	1	0.911	0.958	27.567	-0.087	-0.087	0.000	0.000	0.000
108	4	114	PRO	0	-0.034	-0.008	29.825	0.002	0.002	0.000	0.000	0.000
109	4	115	VAL	0	0.050	0.036	28.293	0.004	0.004	0.000	0.000	0.000
110	4	116	LYS	1	0.930	0.971	30.761	-0.073	-0.073	0.000	0.000	0.000
111	4	117	ALA	0	0.108	0.045	31.785	0.002	0.002	0.000	0.000	0.000
112	4	118	ALA	0	-0.010	-0.013	32.365	0.002	0.002	0.000	0.000	0.000
113	4	119	GLU	-1	-0.861	-0.937	29.298	0.073	0.073	0.000	0.000	0.000
114	4	120	LEU	0	0.058	0.026	26.457	0.004	0.004	0.000	0.000	0.000
115	4	121	PHE	0	0.043	0.012	28.363	0.002	0.002	0.000	0.000	0.000
116	4	122	ALA	0	-0.037	-0.012	30.190	0.002	0.002	0.000	0.000	0.000
117	4	123	PHE	0	0.009	0.001	24.073	0.002	0.002	0.000	0.000	0.000
118	4	124	THR	0	-0.032	-0.001	25.844	0.001	0.001	0.000	0.000	0.000
119	4	125	LEU	0	-0.028	-0.007	26.913	-0.001	-0.001	0.000	0.000	0.000
120	4	126	ARG	1	0.949	0.967	26.066	-0.094	-0.094	0.000	0.000	0.000
121	4	127	VAL	0	0.000	0.004	21.410	0.003	0.003	0.000	0.000	0.000
122	4	128	ARG	1	0.889	0.944	24.071	-0.045	-0.045	0.000	0.000	0.000
123	4	129	ALA	0	-0.070	-0.005	26.306	-0.003	-0.003	0.000	0.000	0.000
124	4	130	GLY	0	0.039	0.012	24.438	0.002	0.002	0.000	0.000	0.000
125	4	131	ASN	0	-0.090	-0.051	24.166	0.000	0.000	0.000	0.000	0.000
126	4	132	THR	0	0.067	-0.003	17.544	-0.006	-0.006	0.000	0.000	0.000
127	4	133	ASP	-1	-0.877	-0.936	19.311	0.171	0.171	0.000	0.000	0.000
128	4	134	VAL	0	-0.029	-0.002	20.506	0.001	0.001	0.000	0.000	0.000
129	4	135	LEU	0	-0.036	-0.007	16.860	0.000	0.000	0.000	0.000	0.000
130	4	136	THR	0	0.020	-0.003	15.147	0.004	0.004	0.000	0.000	0.000
131	4	137	ASP	-1	-0.897	-0.929	16.051	0.210	0.210	0.000	0.000	0.000
132	4	138	ALA	0	0.021	-0.006	17.938	0.009	0.009	0.000	0.000	0.000
133	4	139	GLU	-1	-0.767	-0.844	11.264	0.242	0.242	0.000	0.000	0.000
134	4	140	GLU	-1	-0.965	-0.967	13.462	0.357	0.357	0.000	0.000	0.000
135	4	141	ASN	0	-0.015	0.009	15.213	0.006	0.006	0.000	0.000	0.000
136	4	142	VAL	0	0.006	0.005	14.909	-0.003	-0.003	0.000	0.000	0.000
137	4	143	ARG	1	0.896	0.946	8.707	-0.322	-0.322	0.000	0.000	0.000
138	4	144	GLN	0	-0.002	-0.017	13.950	-0.018	-0.018	0.000	0.000	0.000
139	4	145	LYS	1	0.823	0.916	16.537	-0.151	-0.151	0.000	0.000	0.000
140	4	146	LEU	0	0.058	0.007	13.486	-0.016	-0.016	0.000	0.000	0.000
141	4	147	ARG	1	0.902	0.958	12.239	-0.320	-0.320	0.000	0.000	0.000
142	4	148	ALA	0	-0.043	-0.012	15.823	-0.019	-0.019	0.000	0.000	0.000
143	4	149	GLU	-1	-0.924	-0.948	18.488	0.121	0.121	0.000	0.000	0.000
144	4	150	GLY	0	0.001	0.019	17.356	-0.016	-0.016	0.000	0.000	0.000
145	4	151	VAL	0	-0.036	-0.009	12.820	-0.015	-0.015	0.000	0.000	0.000
146	4	152	MET	0	-0.041	-0.022	8.512	0.068	0.068	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(4:7:GLN)