FMO DATABASE

FMODB ID: 66Z5Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1357953.316344
FMO2-HF: Nuclear repulsion	1300906.510097
FMO2-HF: Total energy	-57046.806247
FMO2-MP2: Total energy	-57213.005728

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.
-2.534	-0.619	-0.006	-0.893	-1.015	0.003

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 : 0.004 / q_NPA : -0.007

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	4	9	VAL	0	0.034	0.033	3.890	-0.392	1.523	-0.006	-0.893	-1.015	0.003
4	4	10	ARG	0	0.044	0.044	6.000	0.276	0.276	0.000	0.000	0.000	0.000
5	4	11	PHE	0	0.069	0.029	9.504	0.010	0.010	0.000	0.000	0.000	0.000
6	4	12	GLN	0	0.025	0.003	12.142	0.033	0.033	0.000	0.000	0.000	0.000
7	4	13	THR	0	-0.049	-0.043	10.027	-0.056	-0.056	0.000	0.000	0.000	0.000
8	4	14	ALA	0	0.030	0.030	9.907	0.001	0.001	0.000	0.000	0.000	0.000
9	4	15	LEU	0	0.018	0.010	11.601	0.109	0.109	0.000	0.000	0.000	0.000
10	4	16	ALA	0	-0.004	0.000	14.957	0.073	0.073	0.000	0.000	0.000	0.000
11	4	17	SER	0	-0.043	-0.037	11.914	0.050	0.050	0.000	0.000	0.000	0.000
12	4	18	ILE	0	0.005	0.003	12.378	0.057	0.057	0.000	0.000	0.000	0.000
13	4	19	LYS	1	0.852	0.930	15.699	0.456	0.456	0.000	0.000	0.000	0.000
14	4	20	LEU	0	-0.068	-0.034	15.946	0.058	0.058	0.000	0.000	0.000	0.000
15	4	21	ILE	0	-0.015	-0.012	14.937	0.055	0.055	0.000	0.000	0.000	0.000
16	4	22	GLN	0	0.007	0.019	17.500	-0.038	-0.038	0.000	0.000	0.000	0.000
17	4	23	ALA	0	-0.007	-0.007	16.371	0.041	0.041	0.000	0.000	0.000	0.000
18	4	24	SER	0	0.001	-0.003	17.814	-0.053	-0.053	0.000	0.000	0.000	0.000
19	4	25	ALA	0	0.046	0.017	19.269	-0.011	-0.011	0.000	0.000	0.000	0.000
20	4	26	VAL	0	-0.068	-0.026	12.764	-0.027	-0.027	0.000	0.000	0.000	0.000
21	4	27	LEU	0	-0.055	-0.020	14.847	-0.053	-0.053	0.000	0.000	0.000	0.000
22	4	28	ASP	-1	-0.915	-0.949	17.536	-0.426	-0.426	0.000	0.000	0.000	0.000
23	4	29	LEU	0	-0.091	-0.053	20.644	0.042	0.042	0.000	0.000	0.000	0.000
24	4	30	THR	0	-0.050	-0.067	22.929	-0.014	-0.014	0.000	0.000	0.000	0.000
25	4	31	GLU	-1	-0.925	-0.975	25.348	-0.305	-0.305	0.000	0.000	0.000	0.000
26	4	32	ASP	-1	-0.837	-0.897	26.749	-0.240	-0.240	0.000	0.000	0.000	0.000
27	4	33	ASP	-1	-0.806	-0.877	25.640	-0.271	-0.271	0.000	0.000	0.000	0.000
28	4	34	PHE	0	0.042	0.018	20.495	-0.002	-0.002	0.000	0.000	0.000	0.000
29	4	35	ASP	-1	-0.794	-0.855	25.654	-0.208	-0.208	0.000	0.000	0.000	0.000
30	4	36	PHE	0	0.005	-0.002	29.109	0.014	0.014	0.000	0.000	0.000	0.000
31	4	37	LEU	0	-0.054	-0.010	23.324	0.013	0.013	0.000	0.000	0.000	0.000
32	4	38	THR	0	0.004	-0.019	24.926	0.015	0.015	0.000	0.000	0.000	0.000
33	4	39	SER	0	-0.044	-0.020	27.928	0.018	0.018	0.000	0.000	0.000	0.000
34	4	40	ASN	0	-0.041	-0.034	31.623	0.002	0.002	0.000	0.000	0.000	0.000
35	4	41	LYS	1	0.798	0.874	33.947	0.207	0.207	0.000	0.000	0.000	0.000
36	4	42	VAL	0	-0.005	0.004	35.138	-0.007	-0.007	0.000	0.000	0.000	0.000
37	4	43	TRP	0	-0.028	-0.014	28.729	0.005	0.005	0.000	0.000	0.000	0.000
38	4	44	ILE	0	0.015	0.006	36.227	0.009	0.009	0.000	0.000	0.000	0.000
39	4	45	ALA	0	-0.002	-0.013	37.866	-0.006	-0.006	0.000	0.000	0.000	0.000
40	4	46	THR	0	-0.053	-0.051	38.961	0.002	0.002	0.000	0.000	0.000	0.000
41	4	47	ASP	-1	-0.815	-0.886	34.705	-0.159	-0.159	0.000	0.000	0.000	0.000
42	4	48	ARG	1	0.827	0.901	33.559	0.134	0.134	0.000	0.000	0.000	0.000
43	4	49	SER	0	0.010	-0.001	32.310	-0.011	-0.011	0.000	0.000	0.000	0.000
44	4	50	ARG	1	0.964	0.984	30.653	0.168	0.168	0.000	0.000	0.000	0.000
45	4	51	ALA	0	0.056	0.038	28.992	-0.018	-0.018	0.000	0.000	0.000	0.000
46	4	52	ARG	1	0.845	0.897	27.189	0.180	0.180	0.000	0.000	0.000	0.000
47	4	53	ARG	1	0.840	0.899	26.280	0.240	0.240	0.000	0.000	0.000	0.000
48	4	54	CYS	0	-0.024	-0.004	24.628	-0.022	-0.022	0.000	0.000	0.000	0.000
49	4	55	VAL	0	0.031	0.012	23.029	-0.035	-0.035	0.000	0.000	0.000	0.000
50	4	56	GLU	-1	-0.786	-0.898	21.878	-0.271	-0.271	0.000	0.000	0.000	0.000
51	4	57	ALA	0	0.027	0.023	20.595	-0.030	-0.030	0.000	0.000	0.000	0.000
52	4	58	CYS	0	-0.059	-0.019	18.636	-0.053	-0.053	0.000	0.000	0.000	0.000
53	4	59	VAL	0	-0.012	0.008	17.035	-0.078	-0.078	0.000	0.000	0.000	0.000
54	4	60	TYR	0	0.032	-0.003	16.218	-0.056	-0.056	0.000	0.000	0.000	0.000
55	4	61	GLY	0	0.070	0.055	15.366	-0.037	-0.037	0.000	0.000	0.000	0.000
56	4	62	THR	0	-0.031	-0.059	12.648	-0.103	-0.103	0.000	0.000	0.000	0.000
57	4	63	LEU	0	-0.077	-0.029	11.353	-0.182	-0.182	0.000	0.000	0.000	0.000
58	4	64	ASP	-1	-0.778	-0.875	10.856	-0.661	-0.661	0.000	0.000	0.000	0.000
59	4	65	PHE	0	-0.062	-0.026	9.183	-0.166	-0.166	0.000	0.000	0.000	0.000
60	4	66	VAL	0	-0.069	-0.034	6.668	-0.426	-0.426	0.000	0.000	0.000	0.000
61	4	67	GLY	0	-0.018	0.000	7.034	-0.112	-0.112	0.000	0.000	0.000	0.000
62	4	68	TYR	0	-0.077	-0.069	8.484	0.302	0.302	0.000	0.000	0.000	0.000
63	4	69	PRO	0	-0.015	-0.021	11.337	0.024	0.024	0.000	0.000	0.000	0.000
64	4	70	ARG	1	0.794	0.877	14.198	0.490	0.490	0.000	0.000	0.000	0.000
65	4	71	PHE	0	0.022	0.016	15.071	-0.004	-0.004	0.000	0.000	0.000	0.000
66	4	72	PRO	0	0.001	0.000	19.378	-0.021	-0.021	0.000	0.000	0.000	0.000
67	4	73	ALA	0	0.032	0.015	19.407	-0.005	-0.005	0.000	0.000	0.000	0.000
68	4	74	PRO	0	-0.012	0.007	18.015	0.033	0.033	0.000	0.000	0.000	0.000
69	4	75	VAL	0	0.037	0.019	21.154	-0.023	-0.023	0.000	0.000	0.000	0.000
70	4	76	GLU	-1	-0.844	-0.949	20.270	-0.220	-0.220	0.000	0.000	0.000	0.000
71	4	77	PHE	0	0.012	-0.002	14.319	-0.029	-0.029	0.000	0.000	0.000	0.000
72	4	78	ILE	0	0.051	0.023	19.294	-0.029	-0.029	0.000	0.000	0.000	0.000
73	4	79	ALA	0	-0.014	-0.012	22.181	-0.002	-0.002	0.000	0.000	0.000	0.000
74	4	80	ALA	0	0.019	0.008	18.884	0.005	0.005	0.000	0.000	0.000	0.000
75	4	81	VAL	0	0.009	0.012	18.768	-0.011	-0.011	0.000	0.000	0.000	0.000
76	4	82	ILE	0	-0.017	-0.015	21.004	0.011	0.011	0.000	0.000	0.000	0.000
77	4	83	ALA	0	-0.033	-0.011	22.771	0.016	0.016	0.000	0.000	0.000	0.000
78	4	84	TYR	0	0.012	0.017	19.313	0.002	0.002	0.000	0.000	0.000	0.000
79	4	85	TYR	0	0.004	-0.014	17.149	-0.003	-0.003	0.000	0.000	0.000	0.000
80	4	86	VAL	0	-0.013	0.017	23.468	0.015	0.015	0.000	0.000	0.000	0.000
81	4	87	HIS	0	0.024	0.034	27.009	0.007	0.007	0.000	0.000	0.000	0.000
82	4	88	PRO	0	-0.035	-0.042	29.961	0.007	0.007	0.000	0.000	0.000	0.000
83	4	89	VAL	0	-0.028	-0.007	31.896	0.011	0.011	0.000	0.000	0.000	0.000
84	4	90	ASN	0	0.018	-0.004	31.595	0.020	0.020	0.000	0.000	0.000	0.000
85	4	91	ILE	0	0.021	0.032	28.849	-0.002	-0.002	0.000	0.000	0.000	0.000
86	4	92	GLN	0	0.015	-0.001	31.123	-0.005	-0.005	0.000	0.000	0.000	0.000
87	4	93	THR	0	0.025	0.008	34.122	0.001	0.001	0.000	0.000	0.000	0.000
88	4	94	ALA	0	0.040	0.014	28.545	0.002	0.002	0.000	0.000	0.000	0.000
89	4	95	CYS	0	-0.064	-0.022	29.989	-0.005	-0.005	0.000	0.000	0.000	0.000
90	4	96	LEU	0	0.020	0.003	30.967	0.004	0.004	0.000	0.000	0.000	0.000
91	4	97	ILE	0	-0.092	-0.033	30.190	0.008	0.008	0.000	0.000	0.000	0.000
92	4	98	MET	0	-0.013	0.009	25.178	-0.006	-0.006	0.000	0.000	0.000	0.000
93	4	99	GLU	-1	-0.887	-0.933	29.204	-0.116	-0.116	0.000	0.000	0.000	0.000
94	4	100	GLY	0	-0.030	-0.013	31.814	0.002	0.002	0.000	0.000	0.000	0.000
95	4	101	ALA	0	-0.039	-0.026	30.665	-0.011	-0.011	0.000	0.000	0.000	0.000
96	4	102	GLU	-1	-0.855	-0.903	31.125	-0.147	-0.147	0.000	0.000	0.000	0.000
97	4	103	PHE	0	-0.029	-0.010	30.106	-0.010	-0.010	0.000	0.000	0.000	0.000
98	4	104	THR	0	-0.018	-0.026	25.927	-0.009	-0.009	0.000	0.000	0.000	0.000
99	4	105	GLU	-1	-0.934	-0.959	21.975	-0.287	-0.287	0.000	0.000	0.000	0.000
100	4	106	ASN	0	-0.025	-0.025	24.536	0.024	0.024	0.000	0.000	0.000	0.000
101	4	107	ILE	0	0.005	0.030	21.838	0.007	0.007	0.000	0.000	0.000	0.000
102	4	108	ILE	0	0.027	0.000	21.199	0.018	0.018	0.000	0.000	0.000	0.000
103	4	109	ASN	0	0.040	0.021	25.413	0.012	0.012	0.000	0.000	0.000	0.000
104	4	110	GLY	0	-0.024	-0.008	29.076	0.008	0.008	0.000	0.000	0.000	0.000
105	4	111	VAL	0	-0.061	-0.036	24.102	0.010	0.010	0.000	0.000	0.000	0.000
106	4	112	GLU	-1	-0.828	-0.894	26.885	-0.158	-0.158	0.000	0.000	0.000	0.000
107	4	113	ARG	1	0.922	0.951	27.779	0.098	0.098	0.000	0.000	0.000	0.000
108	4	114	PRO	0	-0.022	-0.004	29.160	-0.011	-0.011	0.000	0.000	0.000	0.000
109	4	115	VAL	0	0.055	0.036	26.752	0.008	0.008	0.000	0.000	0.000	0.000
110	4	116	LYS	1	0.861	0.918	29.748	0.103	0.103	0.000	0.000	0.000	0.000
111	4	117	ALA	0	0.051	0.016	31.099	-0.009	-0.009	0.000	0.000	0.000	0.000
112	4	118	ALA	0	-0.020	-0.022	32.048	-0.007	-0.007	0.000	0.000	0.000	0.000
113	4	119	GLU	-1	-0.847	-0.901	28.807	-0.109	-0.109	0.000	0.000	0.000	0.000
114	4	120	LEU	0	0.058	0.031	26.114	-0.008	-0.008	0.000	0.000	0.000	0.000
115	4	121	PHE	0	0.035	0.013	28.104	-0.007	-0.007	0.000	0.000	0.000	0.000
116	4	122	ALA	0	-0.006	0.001	30.077	-0.005	-0.005	0.000	0.000	0.000	0.000
117	4	123	PHE	0	0.027	0.007	24.056	0.002	0.002	0.000	0.000	0.000	0.000
118	4	124	THR	0	-0.054	-0.036	25.784	-0.013	-0.013	0.000	0.000	0.000	0.000
119	4	125	LEU	0	-0.042	-0.021	26.845	-0.008	-0.008	0.000	0.000	0.000	0.000
120	4	126	ARG	1	0.857	0.922	26.221	0.106	0.106	0.000	0.000	0.000	0.000
121	4	127	VAL	0	0.014	0.011	20.997	-0.001	-0.001	0.000	0.000	0.000	0.000
122	4	128	ARG	1	0.862	0.932	23.474	0.214	0.214	0.000	0.000	0.000	0.000
123	4	129	ALA	0	-0.033	-0.001	26.087	0.006	0.006	0.000	0.000	0.000	0.000
124	4	130	GLY	0	0.008	0.003	24.262	-0.020	-0.020	0.000	0.000	0.000	0.000
125	4	131	ASN	0	-0.061	-0.044	24.035	0.032	0.032	0.000	0.000	0.000	0.000
126	4	132	THR	0	0.050	-0.001	17.338	0.004	0.004	0.000	0.000	0.000	0.000
127	4	133	ASP	-1	-0.820	-0.895	19.063	-0.136	-0.136	0.000	0.000	0.000	0.000
128	4	134	VAL	0	-0.047	-0.020	20.292	0.003	0.003	0.000	0.000	0.000	0.000
129	4	135	LEU	0	-0.014	-0.008	16.821	-0.012	-0.012	0.000	0.000	0.000	0.000
130	4	136	THR	0	-0.011	-0.006	14.903	-0.057	-0.057	0.000	0.000	0.000	0.000
131	4	137	ASP	-1	-0.881	-0.928	15.900	-0.044	-0.044	0.000	0.000	0.000	0.000
132	4	138	ALA	0	0.004	-0.002	18.408	0.019	0.019	0.000	0.000	0.000	0.000
133	4	139	GLU	-1	-0.782	-0.858	10.213	-0.879	-0.879	0.000	0.000	0.000	0.000
134	4	140	GLU	-1	-0.837	-0.901	12.755	0.130	0.130	0.000	0.000	0.000	0.000
135	4	141	ASN	0	-0.019	0.003	15.388	0.060	0.060	0.000	0.000	0.000	0.000
136	4	142	VAL	0	0.007	0.011	14.127	0.028	0.028	0.000	0.000	0.000	0.000
137	4	143	ARG	1	0.798	0.876	9.301	0.447	0.447	0.000	0.000	0.000	0.000
138	4	144	GLN	0	-0.079	-0.056	13.757	0.063	0.063	0.000	0.000	0.000	0.000
139	4	145	LYS	1	0.824	0.911	16.784	0.060	0.060	0.000	0.000	0.000	0.000
140	4	146	LEU	0	0.043	0.008	13.663	0.021	0.021	0.000	0.000	0.000	0.000
141	4	147	ARG	1	0.908	0.949	12.317	-0.335	-0.335	0.000	0.000	0.000	0.000
142	4	148	ALA	0	-0.027	-0.012	15.724	0.035	0.035	0.000	0.000	0.000	0.000
143	4	149	GLU	-1	-0.925	-0.943	18.106	-0.070	-0.070	0.000	0.000	0.000	0.000
144	4	150	GLY	0	-0.021	0.003	17.673	-0.009	-0.009	0.000	0.000	0.000	0.000
145	4	151	VAL	0	-0.020	-0.007	12.822	0.020	0.020	0.000	0.000	0.000	0.000
146	4	152	MET	0	-0.036	-0.008	9.493	0.072	0.072	0.000	0.000	0.000	0.000

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