FMO DATABASE

FMODB ID: 3JGYL

Calculation Name: 1AL0-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AL0

Chain ID: G

ChEMBL ID:

UniProt ID: P03641

Base Structure: X-ray

Registration Date: 2023-09-23

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	175
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1723479.584816
FMO2-HF: Nuclear repulsion	1655989.834976
FMO2-HF: Total energy	-67489.749839
FMO2-MP2: Total energy	-67684.144599

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(G:1:MET)

Summations of interaction energy for fragment #1(G:1:MET)

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.
-0.67	1.203	0.05	-0.883	-1.04	-0.001

Interaction energy analysis for fragmet #1(G:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.013

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	G	3	GLN	0	0.030	0.021	3.232	-1.827	0.046	0.050	-0.883	-1.040	-0.001
4	G	4	THR	0	-0.008	0.004	5.738	0.310	0.310	0.000	0.000	0.000	0.000
5	G	5	PHE	0	0.010	-0.018	7.791	0.114	0.114	0.000	0.000	0.000	0.000
6	G	6	ILE	0	0.043	0.027	11.286	0.116	0.116	0.000	0.000	0.000	0.000
7	G	7	SER	0	-0.014	-0.023	12.730	-0.052	-0.052	0.000	0.000	0.000	0.000
8	G	8	ARG	1	0.923	0.966	15.277	0.398	0.398	0.000	0.000	0.000	0.000
9	G	9	HIS	0	0.007	-0.009	18.033	0.034	0.034	0.000	0.000	0.000	0.000
10	G	10	ASN	0	0.009	0.009	18.463	-0.042	-0.042	0.000	0.000	0.000	0.000
11	G	11	SER	0	-0.038	-0.028	20.951	0.016	0.016	0.000	0.000	0.000	0.000
12	G	12	ASN	0	0.036	0.015	23.384	-0.011	-0.011	0.000	0.000	0.000	0.000
13	G	13	PHE	0	-0.022	-0.015	21.965	-0.002	-0.002	0.000	0.000	0.000	0.000
14	G	14	PHE	0	-0.026	-0.006	25.837	0.007	0.007	0.000	0.000	0.000	0.000
15	G	15	SER	0	0.010	-0.023	28.008	0.000	0.000	0.000	0.000	0.000	0.000
16	G	16	ASP	-1	-0.905	-0.959	29.859	-0.094	-0.094	0.000	0.000	0.000	0.000
17	G	17	LYS	1	0.955	0.971	33.273	0.062	0.062	0.000	0.000	0.000	0.000
18	G	18	LEU	0	-0.074	-0.020	35.205	0.002	0.002	0.000	0.000	0.000	0.000
19	G	19	VAL	0	0.014	0.004	37.274	0.003	0.003	0.000	0.000	0.000	0.000
20	G	20	LEU	0	-0.020	0.002	40.774	0.004	0.004	0.000	0.000	0.000	0.000
21	G	21	THR	0	0.076	0.020	40.855	-0.001	-0.001	0.000	0.000	0.000	0.000
22	G	22	SER	0	-0.023	-0.012	42.001	0.000	0.000	0.000	0.000	0.000	0.000
23	G	23	VAL	0	0.014	0.028	39.249	0.000	0.000	0.000	0.000	0.000	0.000
24	G	24	THR	0	0.014	0.002	42.653	0.001	0.001	0.000	0.000	0.000	0.000
25	G	25	PRO	0	-0.068	-0.015	40.681	-0.001	-0.001	0.000	0.000	0.000	0.000
26	G	26	ALA	0	0.028	0.014	42.635	0.003	0.003	0.000	0.000	0.000	0.000
27	G	27	SER	0	0.049	0.020	43.273	-0.004	-0.004	0.000	0.000	0.000	0.000
28	G	28	SER	0	-0.020	0.005	44.495	-0.001	-0.001	0.000	0.000	0.000	0.000
29	G	29	ALA	0	0.021	0.004	40.257	0.001	0.001	0.000	0.000	0.000	0.000
30	G	30	PRO	0	0.004	0.020	41.306	-0.001	-0.001	0.000	0.000	0.000	0.000
31	G	31	VAL	0	-0.020	-0.019	39.109	-0.004	-0.004	0.000	0.000	0.000	0.000
32	G	32	LEU	0	-0.040	-0.025	35.352	0.003	0.003	0.000	0.000	0.000	0.000
33	G	33	GLN	0	0.047	0.019	37.048	0.007	0.007	0.000	0.000	0.000	0.000
34	G	34	THR	0	-0.025	-0.007	39.237	-0.002	-0.002	0.000	0.000	0.000	0.000
35	G	35	PRO	0	0.019	0.013	37.726	-0.003	-0.003	0.000	0.000	0.000	0.000
36	G	36	LYS	1	0.928	0.966	34.111	0.101	0.101	0.000	0.000	0.000	0.000
37	G	37	ALA	0	0.003	-0.017	35.234	-0.003	-0.003	0.000	0.000	0.000	0.000
38	G	38	THR	0	0.087	0.058	30.147	0.001	0.001	0.000	0.000	0.000	0.000
39	G	39	SER	0	-0.023	-0.022	27.629	-0.010	-0.010	0.000	0.000	0.000	0.000
40	G	40	SER	0	-0.089	-0.032	29.651	0.010	0.010	0.000	0.000	0.000	0.000
41	G	41	THR	0	0.000	0.034	26.775	-0.003	-0.003	0.000	0.000	0.000	0.000
42	G	42	LEU	0	0.044	0.039	29.133	0.007	0.007	0.000	0.000	0.000	0.000
43	G	43	TYR	0	-0.007	-0.016	29.654	-0.003	-0.003	0.000	0.000	0.000	0.000
44	G	44	PHE	0	0.009	-0.014	31.535	0.006	0.006	0.000	0.000	0.000	0.000
45	G	45	ASP	-1	-0.906	-0.958	33.026	-0.066	-0.066	0.000	0.000	0.000	0.000
46	G	46	SER	0	-0.014	-0.022	34.263	0.005	0.005	0.000	0.000	0.000	0.000
47	G	47	LEU	0	-0.022	0.033	36.688	0.002	0.002	0.000	0.000	0.000	0.000
48	G	48	THR	0	-0.070	-0.065	38.243	0.001	0.001	0.000	0.000	0.000	0.000
49	G	49	VAL	0	0.007	0.009	37.773	0.000	0.000	0.000	0.000	0.000	0.000
50	G	50	ASN	0	-0.007	-0.011	40.928	0.002	0.002	0.000	0.000	0.000	0.000
51	G	51	ALA	0	0.014	-0.017	43.341	-0.002	-0.002	0.000	0.000	0.000	0.000
52	G	52	GLY	0	0.002	0.002	44.450	0.001	0.001	0.000	0.000	0.000	0.000
53	G	53	ASN	0	-0.003	0.003	43.557	-0.001	-0.001	0.000	0.000	0.000	0.000
54	G	54	GLY	0	-0.012	-0.010	42.065	0.002	0.002	0.000	0.000	0.000	0.000
55	G	55	GLY	0	0.057	0.017	38.794	-0.002	-0.002	0.000	0.000	0.000	0.000
56	G	56	PHE	0	0.014	0.020	35.392	0.004	0.004	0.000	0.000	0.000	0.000
57	G	57	LEU	0	-0.007	-0.003	35.453	-0.005	-0.005	0.000	0.000	0.000	0.000
58	G	58	HIS	0	-0.003	-0.011	31.457	0.009	0.009	0.000	0.000	0.000	0.000
59	G	59	CYS	0	-0.006	0.010	33.772	-0.005	-0.005	0.000	0.000	0.000	0.000
60	G	60	ILE	0	-0.025	0.008	30.926	-0.001	-0.001	0.000	0.000	0.000	0.000
61	G	61	GLN	0	-0.016	-0.024	34.446	0.004	0.004	0.000	0.000	0.000	0.000
62	G	62	MET	0	-0.047	0.000	31.901	-0.006	-0.006	0.000	0.000	0.000	0.000
63	G	63	ASP	-1	-0.874	-0.905	34.524	-0.099	-0.099	0.000	0.000	0.000	0.000
64	G	64	THR	0	-0.022	-0.044	35.731	-0.005	-0.005	0.000	0.000	0.000	0.000
65	G	65	SER	0	-0.051	-0.036	37.047	0.004	0.004	0.000	0.000	0.000	0.000
66	G	66	VAL	0	-0.012	0.005	33.174	0.003	0.003	0.000	0.000	0.000	0.000
67	G	67	ASN	0	-0.063	-0.038	36.165	-0.003	-0.003	0.000	0.000	0.000	0.000
68	G	68	ALA	0	0.041	0.010	33.289	-0.003	-0.003	0.000	0.000	0.000	0.000
69	G	69	ALA	0	0.020	0.021	35.380	-0.001	-0.001	0.000	0.000	0.000	0.000
70	G	70	ASN	0	0.004	-0.003	31.818	0.004	0.004	0.000	0.000	0.000	0.000
71	G	71	GLN	0	0.036	0.022	29.798	-0.010	-0.010	0.000	0.000	0.000	0.000
72	G	72	VAL	0	0.017	0.003	23.668	0.000	0.000	0.000	0.000	0.000	0.000
73	G	73	VAL	0	0.022	0.014	27.079	0.001	0.001	0.000	0.000	0.000	0.000
74	G	74	SER	0	-0.054	-0.050	23.041	-0.009	-0.009	0.000	0.000	0.000	0.000
75	G	75	VAL	0	0.025	0.034	24.136	-0.004	-0.004	0.000	0.000	0.000	0.000
76	G	76	GLY	0	0.013	0.011	22.628	-0.019	-0.019	0.000	0.000	0.000	0.000
77	G	77	ALA	0	-0.075	-0.038	23.336	0.014	0.014	0.000	0.000	0.000	0.000
78	G	78	ASP	-1	-0.893	-0.943	23.069	-0.151	-0.151	0.000	0.000	0.000	0.000
79	G	79	ILE	0	-0.044	-0.021	24.885	0.008	0.008	0.000	0.000	0.000	0.000
80	G	80	ALA	0	0.026	0.007	28.068	-0.001	-0.001	0.000	0.000	0.000	0.000
81	G	81	PHE	0	-0.025	-0.017	29.802	0.004	0.004	0.000	0.000	0.000	0.000
82	G	82	ASP	-1	-0.877	-0.943	33.000	-0.054	-0.054	0.000	0.000	0.000	0.000
83	G	83	ALA	0	-0.046	-0.016	35.402	0.003	0.003	0.000	0.000	0.000	0.000
84	G	84	ASP	-1	-0.840	-0.932	33.462	-0.079	-0.079	0.000	0.000	0.000	0.000
85	G	85	PRO	0	-0.011	-0.014	34.201	0.003	0.003	0.000	0.000	0.000	0.000
86	G	86	LYS	1	0.919	0.973	34.104	0.067	0.067	0.000	0.000	0.000	0.000
87	G	87	PHE	0	-0.014	-0.005	30.258	0.002	0.002	0.000	0.000	0.000	0.000
88	G	88	PHE	0	-0.008	0.007	31.918	-0.005	-0.005	0.000	0.000	0.000	0.000
89	G	89	ALA	0	0.036	-0.001	29.014	0.003	0.003	0.000	0.000	0.000	0.000
90	G	90	CYS	0	-0.088	-0.024	30.105	0.000	0.000	0.000	0.000	0.000	0.000
91	G	91	LEU	0	0.045	0.023	28.263	0.002	0.002	0.000	0.000	0.000	0.000
92	G	92	VAL	0	-0.008	-0.012	31.213	0.004	0.004	0.000	0.000	0.000	0.000
93	G	93	ARG	1	0.834	0.921	34.660	0.099	0.099	0.000	0.000	0.000	0.000
94	G	94	PHE	0	0.026	0.009	36.543	0.004	0.004	0.000	0.000	0.000	0.000
95	G	95	GLU	-1	-0.737	-0.887	40.055	-0.087	-0.087	0.000	0.000	0.000	0.000
96	G	96	SER	0	-0.022	-0.029	42.337	0.004	0.004	0.000	0.000	0.000	0.000
97	G	97	SER	0	0.017	0.026	45.097	-0.002	-0.002	0.000	0.000	0.000	0.000
98	G	98	SER	0	0.006	-0.014	46.687	0.002	0.002	0.000	0.000	0.000	0.000
99	G	99	VAL	0	-0.008	0.000	43.732	-0.003	-0.003	0.000	0.000	0.000	0.000
100	G	100	PRO	0	-0.016	0.021	41.694	0.003	0.003	0.000	0.000	0.000	0.000
101	G	101	THR	0	0.021	-0.005	43.660	-0.002	-0.002	0.000	0.000	0.000	0.000
102	G	102	THR	0	-0.003	-0.034	43.692	0.000	0.000	0.000	0.000	0.000	0.000
103	G	103	LEU	0	-0.045	0.000	39.387	-0.001	-0.001	0.000	0.000	0.000	0.000
104	G	104	PRO	0	-0.022	-0.005	42.442	0.003	0.003	0.000	0.000	0.000	0.000
105	G	105	THR	0	0.036	0.000	44.576	-0.001	-0.001	0.000	0.000	0.000	0.000
106	G	106	ALA	0	-0.026	-0.005	44.750	0.000	0.000	0.000	0.000	0.000	0.000
107	G	107	TYR	0	-0.047	-0.023	38.820	-0.001	-0.001	0.000	0.000	0.000	0.000
108	G	108	ASP	-1	-0.874	-0.926	37.261	-0.093	-0.093	0.000	0.000	0.000	0.000
109	G	109	VAL	0	0.019	-0.006	34.409	-0.003	-0.003	0.000	0.000	0.000	0.000
110	G	110	TYR	0	0.015	-0.003	30.397	0.000	0.000	0.000	0.000	0.000	0.000
111	G	111	PRO	0	-0.018	-0.003	28.072	0.000	0.000	0.000	0.000	0.000	0.000
112	G	112	LEU	0	0.034	0.009	25.108	-0.008	-0.008	0.000	0.000	0.000	0.000
113	G	113	ASN	0	-0.043	-0.024	19.044	0.027	0.027	0.000	0.000	0.000	0.000
114	G	114	GLY	0	-0.013	0.002	20.967	-0.021	-0.021	0.000	0.000	0.000	0.000
115	G	115	ARG	1	0.903	0.953	15.245	0.255	0.255	0.000	0.000	0.000	0.000
116	G	116	HIS	0	0.008	-0.002	22.787	-0.003	-0.003	0.000	0.000	0.000	0.000
117	G	117	ASP	-1	-0.947	-0.975	24.603	-0.094	-0.094	0.000	0.000	0.000	0.000
118	G	118	GLY	0	0.058	0.042	26.632	0.005	0.005	0.000	0.000	0.000	0.000
119	G	119	GLY	0	-0.015	-0.004	30.220	-0.003	-0.003	0.000	0.000	0.000	0.000
120	G	120	TYR	0	-0.025	-0.010	25.667	0.000	0.000	0.000	0.000	0.000	0.000
121	G	121	TYR	0	0.025	-0.007	25.549	-0.004	-0.004	0.000	0.000	0.000	0.000
122	G	122	THR	0	0.024	0.035	20.988	-0.008	-0.008	0.000	0.000	0.000	0.000
123	G	123	VAL	0	-0.012	-0.014	21.275	-0.007	-0.007	0.000	0.000	0.000	0.000
124	G	124	LYS	1	0.943	0.965	16.279	0.353	0.353	0.000	0.000	0.000	0.000
125	G	125	ASP	-1	-0.888	-0.921	19.243	-0.285	-0.285	0.000	0.000	0.000	0.000
126	G	126	CYS	0	-0.023	-0.007	20.840	0.002	0.002	0.000	0.000	0.000	0.000
127	G	127	VAL	0	0.037	0.013	23.362	-0.002	-0.002	0.000	0.000	0.000	0.000
128	G	128	THR	0	-0.068	-0.037	26.372	0.003	0.003	0.000	0.000	0.000	0.000
129	G	129	ILE	0	-0.004	0.027	28.717	0.006	0.006	0.000	0.000	0.000	0.000
130	G	130	ASP	-1	-0.772	-0.886	32.233	-0.112	-0.112	0.000	0.000	0.000	0.000
131	G	131	VAL	0	-0.017	-0.021	33.069	0.005	0.005	0.000	0.000	0.000	0.000
132	G	132	LEU	0	0.022	0.030	35.789	0.003	0.003	0.000	0.000	0.000	0.000
133	G	133	PRO	0	-0.042	-0.020	39.194	-0.001	-0.001	0.000	0.000	0.000	0.000
134	G	134	ARG	1	0.820	0.887	37.570	0.100	0.100	0.000	0.000	0.000	0.000
135	G	135	THR	0	-0.043	-0.017	43.679	0.004	0.004	0.000	0.000	0.000	0.000
136	G	136	PRO	0	-0.022	-0.034	46.630	-0.001	-0.001	0.000	0.000	0.000	0.000
137	G	137	GLY	0	-0.012	-0.004	47.584	-0.001	-0.001	0.000	0.000	0.000	0.000
138	G	138	ASN	0	-0.090	-0.022	44.709	0.003	0.003	0.000	0.000	0.000	0.000
139	G	139	ASN	0	0.058	0.059	41.767	0.000	0.000	0.000	0.000	0.000	0.000
140	G	140	VAL	0	0.026	-0.005	37.109	0.002	0.002	0.000	0.000	0.000	0.000
141	G	141	TYR	0	-0.025	-0.018	37.093	-0.001	-0.001	0.000	0.000	0.000	0.000
142	G	142	VAL	0	0.018	0.001	31.310	-0.001	-0.001	0.000	0.000	0.000	0.000
143	G	143	GLY	0	0.015	-0.011	32.738	0.000	0.000	0.000	0.000	0.000	0.000
144	G	144	PHE	0	-0.024	-0.004	28.328	-0.004	-0.004	0.000	0.000	0.000	0.000
145	G	145	MET	0	-0.009	-0.007	31.510	0.008	0.008	0.000	0.000	0.000	0.000
146	G	146	VAL	0	0.010	0.027	31.643	-0.005	-0.005	0.000	0.000	0.000	0.000
147	G	147	TRP	0	0.025	-0.017	34.035	0.005	0.005	0.000	0.000	0.000	0.000
148	G	148	SER	0	-0.021	-0.021	36.475	-0.002	-0.002	0.000	0.000	0.000	0.000
149	G	149	ASN	0	-0.029	-0.004	38.837	0.003	0.003	0.000	0.000	0.000	0.000
150	G	150	PHE	0	-0.006	-0.002	36.320	0.001	0.001	0.000	0.000	0.000	0.000
151	G	151	THR	0	0.053	0.031	41.211	0.004	0.004	0.000	0.000	0.000	0.000
152	G	152	ALA	0	-0.039	-0.031	41.580	-0.002	-0.002	0.000	0.000	0.000	0.000
153	G	153	THR	0	0.008	0.004	38.181	0.001	0.001	0.000	0.000	0.000	0.000
154	G	154	LYS	1	0.974	0.993	37.851	0.047	0.047	0.000	0.000	0.000	0.000
155	G	155	CYS	0	-0.041	0.007	33.224	-0.002	-0.002	0.000	0.000	0.000	0.000
156	G	156	ARG	1	0.866	0.928	31.330	0.066	0.066	0.000	0.000	0.000	0.000
157	G	157	GLY	0	0.060	0.020	28.597	-0.004	-0.004	0.000	0.000	0.000	0.000
158	G	158	LEU	0	-0.027	-0.009	24.677	0.006	0.006	0.000	0.000	0.000	0.000
159	G	159	VAL	0	0.023	0.006	27.397	-0.008	-0.008	0.000	0.000	0.000	0.000
160	G	160	SER	0	-0.002	0.001	25.300	0.011	0.011	0.000	0.000	0.000	0.000
161	G	161	LEU	0	-0.009	0.019	26.403	-0.013	-0.013	0.000	0.000	0.000	0.000
162	G	162	ASN	0	0.040	-0.010	24.202	0.020	0.020	0.000	0.000	0.000	0.000
163	G	163	GLN	0	0.078	0.059	27.355	-0.005	-0.005	0.000	0.000	0.000	0.000
164	G	164	VAL	0	-0.058	-0.039	23.881	0.001	0.001	0.000	0.000	0.000	0.000
165	G	165	ILE	0	0.042	0.027	26.621	0.001	0.001	0.000	0.000	0.000	0.000
166	G	166	LYS	1	0.938	0.958	26.667	0.174	0.174	0.000	0.000	0.000	0.000
167	G	167	GLU	-1	-0.932	-0.954	20.613	-0.312	-0.312	0.000	0.000	0.000	0.000
168	G	168	ILE	0	-0.070	-0.027	20.291	0.021	0.021	0.000	0.000	0.000	0.000
169	G	169	ILE	0	0.010	0.007	19.598	-0.024	-0.024	0.000	0.000	0.000	0.000
170	G	170	CYS	0	0.003	-0.027	15.254	-0.011	-0.011	0.000	0.000	0.000	0.000
171	G	171	LEU	0	0.019	0.013	14.533	-0.014	-0.014	0.000	0.000	0.000	0.000
172	G	172	GLN	0	0.045	0.066	12.170	0.001	0.001	0.000	0.000	0.000	0.000
173	G	173	PRO	0	0.019	-0.020	10.636	0.059	0.059	0.000	0.000	0.000	0.000
174	G	174	LEU	0	-0.014	0.000	9.089	0.063	0.063	0.000	0.000	0.000	0.000
175	G	175	LYS	1	0.893	0.954	13.000	0.343	0.343	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:1:MET)