FMO DATABASE

FMODB ID: LNR89

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1722846.593989
FMO2-HF: Nuclear repulsion	1655355.160505
FMO2-HF: Total energy	-67491.433484
FMO2-MP2: Total energy	-67685.666748

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.
-0.463	2.262	-0.008	-1.339	-1.378	0.007

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 : 0.022 / q_NPA : 0.010

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	0.027	0.020	3.567	-2.180	0.545	-0.008	-1.339	-1.378	0.007
4	G	4	THR	0	-0.001	0.006	6.135	0.475	0.475	0.000	0.000	0.000	0.000
5	G	5	PHE	0	0.025	-0.013	8.114	0.070	0.070	0.000	0.000	0.000	0.000
6	G	6	ILE	0	0.024	0.021	11.529	0.131	0.131	0.000	0.000	0.000	0.000
7	G	7	SER	0	-0.003	-0.012	12.531	-0.004	-0.004	0.000	0.000	0.000	0.000
8	G	8	ARG	1	0.932	0.955	15.033	0.243	0.243	0.000	0.000	0.000	0.000
9	G	9	HIS	0	0.030	0.014	17.893	0.031	0.031	0.000	0.000	0.000	0.000
10	G	10	ASN	0	0.002	0.000	18.569	-0.033	-0.033	0.000	0.000	0.000	0.000
11	G	11	SER	0	0.008	0.000	21.045	0.022	0.022	0.000	0.000	0.000	0.000
12	G	12	ASN	0	0.007	-0.002	23.491	-0.028	-0.028	0.000	0.000	0.000	0.000
13	G	13	PHE	0	-0.021	-0.019	22.053	0.000	0.000	0.000	0.000	0.000	0.000
14	G	14	PHE	0	-0.006	0.003	25.733	0.005	0.005	0.000	0.000	0.000	0.000
15	G	15	SER	0	-0.029	-0.002	27.829	0.003	0.003	0.000	0.000	0.000	0.000
16	G	16	ASP	-1	-0.831	-0.918	29.713	-0.115	-0.115	0.000	0.000	0.000	0.000
17	G	17	LYS	1	0.870	0.924	33.126	0.061	0.061	0.000	0.000	0.000	0.000
18	G	18	LEU	0	-0.077	-0.025	35.069	0.001	0.001	0.000	0.000	0.000	0.000
19	G	19	VAL	0	0.016	-0.003	37.127	0.004	0.004	0.000	0.000	0.000	0.000
20	G	20	LEU	0	-0.009	0.008	40.633	0.004	0.004	0.000	0.000	0.000	0.000
21	G	21	THR	0	0.071	0.022	40.871	-0.001	-0.001	0.000	0.000	0.000	0.000
22	G	22	SER	0	-0.046	-0.029	42.256	0.003	0.003	0.000	0.000	0.000	0.000
23	G	23	VAL	0	-0.001	0.022	39.471	-0.002	-0.002	0.000	0.000	0.000	0.000
24	G	24	THR	0	0.052	0.015	42.879	0.004	0.004	0.000	0.000	0.000	0.000
25	G	25	PRO	0	-0.074	-0.023	40.765	-0.002	-0.002	0.000	0.000	0.000	0.000
26	G	26	ALA	0	0.020	0.015	42.882	0.003	0.003	0.000	0.000	0.000	0.000
27	G	27	SER	0	0.073	0.030	43.442	-0.001	-0.001	0.000	0.000	0.000	0.000
28	G	28	SER	0	-0.048	-0.008	44.606	-0.001	-0.001	0.000	0.000	0.000	0.000
29	G	29	ALA	0	0.020	0.007	40.294	0.000	0.000	0.000	0.000	0.000	0.000
30	G	30	PRO	0	0.027	0.023	41.700	-0.003	-0.003	0.000	0.000	0.000	0.000
31	G	31	VAL	0	-0.034	-0.027	38.762	-0.002	-0.002	0.000	0.000	0.000	0.000
32	G	32	LEU	0	-0.049	-0.027	35.352	0.001	0.001	0.000	0.000	0.000	0.000
33	G	33	GLN	0	0.048	0.023	37.304	0.006	0.006	0.000	0.000	0.000	0.000
34	G	34	THR	0	-0.008	0.006	39.006	-0.001	-0.001	0.000	0.000	0.000	0.000
35	G	35	PRO	0	0.011	0.002	37.526	-0.004	-0.004	0.000	0.000	0.000	0.000
36	G	36	LYS	1	0.841	0.912	33.802	0.124	0.124	0.000	0.000	0.000	0.000
37	G	37	ALA	0	0.020	-0.008	35.596	0.000	0.000	0.000	0.000	0.000	0.000
38	G	38	THR	0	0.078	0.059	30.455	0.001	0.001	0.000	0.000	0.000	0.000
39	G	39	SER	0	-0.052	-0.060	27.872	-0.012	-0.012	0.000	0.000	0.000	0.000
40	G	40	SER	0	-0.059	-0.017	29.641	0.006	0.006	0.000	0.000	0.000	0.000
41	G	41	THR	0	0.021	0.018	26.894	0.005	0.005	0.000	0.000	0.000	0.000
42	G	42	LEU	0	0.014	0.028	29.076	0.002	0.002	0.000	0.000	0.000	0.000
43	G	43	TYR	0	0.027	-0.005	29.504	0.004	0.004	0.000	0.000	0.000	0.000
44	G	44	PHE	0	0.020	-0.007	31.393	0.001	0.001	0.000	0.000	0.000	0.000
45	G	45	ASP	-1	-0.822	-0.906	33.241	-0.047	-0.047	0.000	0.000	0.000	0.000
46	G	46	SER	0	-0.035	-0.036	34.337	0.009	0.009	0.000	0.000	0.000	0.000
47	G	47	LEU	0	-0.012	0.039	36.400	-0.002	-0.002	0.000	0.000	0.000	0.000
48	G	48	THR	0	-0.057	-0.050	38.632	0.005	0.005	0.000	0.000	0.000	0.000
49	G	49	VAL	0	-0.003	0.001	37.925	-0.003	-0.003	0.000	0.000	0.000	0.000
50	G	50	ASN	0	0.011	-0.004	41.280	0.002	0.002	0.000	0.000	0.000	0.000
51	G	51	ALA	0	0.008	-0.015	43.675	0.000	0.000	0.000	0.000	0.000	0.000
52	G	52	GLY	0	0.011	0.003	44.752	-0.002	-0.002	0.000	0.000	0.000	0.000
53	G	53	ASN	0	-0.018	-0.005	43.787	0.003	0.003	0.000	0.000	0.000	0.000
54	G	54	GLY	0	-0.005	-0.005	42.298	-0.001	-0.001	0.000	0.000	0.000	0.000
55	G	55	GLY	0	0.048	0.012	38.973	0.002	0.002	0.000	0.000	0.000	0.000
56	G	56	PHE	0	0.017	0.020	35.434	0.000	0.000	0.000	0.000	0.000	0.000
57	G	57	LEU	0	-0.009	-0.005	35.458	-0.001	-0.001	0.000	0.000	0.000	0.000
58	G	58	HIS	0	0.006	-0.008	31.288	0.008	0.008	0.000	0.000	0.000	0.000
59	G	59	CYS	0	-0.017	0.007	33.618	-0.003	-0.003	0.000	0.000	0.000	0.000
60	G	60	ILE	0	-0.023	0.000	30.840	-0.004	-0.004	0.000	0.000	0.000	0.000
61	G	61	GLN	0	-0.020	-0.020	34.212	0.006	0.006	0.000	0.000	0.000	0.000
62	G	62	MET	0	-0.035	0.002	31.835	-0.009	-0.009	0.000	0.000	0.000	0.000
63	G	63	ASP	-1	-0.873	-0.912	34.663	-0.126	-0.126	0.000	0.000	0.000	0.000
64	G	64	THR	0	-0.006	-0.035	35.794	-0.005	-0.005	0.000	0.000	0.000	0.000
65	G	65	SER	0	-0.038	-0.033	37.100	0.003	0.003	0.000	0.000	0.000	0.000
66	G	66	VAL	0	-0.024	-0.002	33.256	0.000	0.000	0.000	0.000	0.000	0.000
67	G	67	ASN	0	-0.048	-0.033	36.392	0.002	0.002	0.000	0.000	0.000	0.000
68	G	68	ALA	0	0.046	0.016	33.121	-0.004	-0.004	0.000	0.000	0.000	0.000
69	G	69	ALA	0	0.024	0.023	35.273	0.000	0.000	0.000	0.000	0.000	0.000
70	G	70	ASN	0	-0.011	-0.009	31.659	0.005	0.005	0.000	0.000	0.000	0.000
71	G	71	GLN	0	0.036	0.024	29.638	-0.015	-0.015	0.000	0.000	0.000	0.000
72	G	72	VAL	0	0.018	0.001	23.607	0.008	0.008	0.000	0.000	0.000	0.000
73	G	73	VAL	0	0.021	0.016	26.946	-0.007	-0.007	0.000	0.000	0.000	0.000
74	G	74	SER	0	-0.038	-0.047	22.746	-0.004	-0.004	0.000	0.000	0.000	0.000
75	G	75	VAL	0	0.028	0.036	24.030	0.003	0.003	0.000	0.000	0.000	0.000
76	G	76	GLY	0	0.015	0.010	22.458	-0.008	-0.008	0.000	0.000	0.000	0.000
77	G	77	ALA	0	-0.065	-0.032	23.191	0.000	0.000	0.000	0.000	0.000	0.000
78	G	78	ASP	-1	-0.911	-0.950	23.275	-0.035	-0.035	0.000	0.000	0.000	0.000
79	G	79	ILE	0	-0.059	-0.024	25.214	-0.003	-0.003	0.000	0.000	0.000	0.000
80	G	80	ALA	0	0.037	0.017	28.452	0.007	0.007	0.000	0.000	0.000	0.000
81	G	81	PHE	0	-0.011	-0.019	30.231	-0.005	-0.005	0.000	0.000	0.000	0.000
82	G	82	ASP	-1	-0.862	-0.911	33.468	0.005	0.005	0.000	0.000	0.000	0.000
83	G	83	ALA	0	-0.035	-0.009	35.888	0.006	0.006	0.000	0.000	0.000	0.000
84	G	84	ASP	-1	-0.802	-0.902	34.087	0.013	0.013	0.000	0.000	0.000	0.000
85	G	85	PRO	0	-0.016	-0.005	34.319	0.001	0.001	0.000	0.000	0.000	0.000
86	G	86	LYS	1	0.857	0.919	34.396	-0.021	-0.021	0.000	0.000	0.000	0.000
87	G	87	PHE	0	-0.004	0.005	30.359	-0.002	-0.002	0.000	0.000	0.000	0.000
88	G	88	PHE	0	0.002	0.009	32.123	0.002	0.002	0.000	0.000	0.000	0.000
89	G	89	ALA	0	0.033	-0.005	29.199	-0.002	-0.002	0.000	0.000	0.000	0.000
90	G	90	CYS	0	-0.073	-0.019	30.169	0.002	0.002	0.000	0.000	0.000	0.000
91	G	91	LEU	0	0.049	0.028	27.790	-0.002	-0.002	0.000	0.000	0.000	0.000
92	G	92	VAL	0	-0.023	-0.030	31.212	0.005	0.005	0.000	0.000	0.000	0.000
93	G	93	ARG	1	0.826	0.913	34.599	0.079	0.079	0.000	0.000	0.000	0.000
94	G	94	PHE	0	0.014	0.006	36.494	0.005	0.005	0.000	0.000	0.000	0.000
95	G	95	GLU	-1	-0.702	-0.828	39.946	-0.078	-0.078	0.000	0.000	0.000	0.000
96	G	96	SER	0	-0.011	-0.017	42.226	0.006	0.006	0.000	0.000	0.000	0.000
97	G	97	SER	0	0.042	0.028	44.922	-0.003	-0.003	0.000	0.000	0.000	0.000
98	G	98	SER	0	-0.025	-0.022	46.514	0.000	0.000	0.000	0.000	0.000	0.000
99	G	99	VAL	0	0.009	0.012	43.478	-0.002	-0.002	0.000	0.000	0.000	0.000
100	G	100	PRO	0	-0.014	0.019	41.558	0.003	0.003	0.000	0.000	0.000	0.000
101	G	101	THR	0	0.004	-0.016	43.466	-0.002	-0.002	0.000	0.000	0.000	0.000
102	G	102	THR	0	0.000	-0.026	43.560	0.002	0.002	0.000	0.000	0.000	0.000
103	G	103	LEU	0	-0.046	0.000	39.230	-0.002	-0.002	0.000	0.000	0.000	0.000
104	G	104	PRO	0	-0.012	-0.001	42.371	0.004	0.004	0.000	0.000	0.000	0.000
105	G	105	THR	0	0.018	-0.009	44.560	0.000	0.000	0.000	0.000	0.000	0.000
106	G	106	ALA	0	-0.020	0.003	44.773	0.002	0.002	0.000	0.000	0.000	0.000
107	G	107	TYR	0	-0.028	-0.017	38.757	-0.004	-0.004	0.000	0.000	0.000	0.000
108	G	108	ASP	-1	-0.783	-0.863	36.914	-0.065	-0.065	0.000	0.000	0.000	0.000
109	G	109	VAL	0	0.025	-0.006	33.905	-0.003	-0.003	0.000	0.000	0.000	0.000
110	G	110	TYR	0	-0.003	-0.005	30.504	0.000	0.000	0.000	0.000	0.000	0.000
111	G	111	PRO	0	-0.013	-0.005	28.042	-0.001	-0.001	0.000	0.000	0.000	0.000
112	G	112	LEU	0	0.032	0.018	25.117	-0.010	-0.010	0.000	0.000	0.000	0.000
113	G	113	ASN	0	-0.048	-0.024	19.202	0.026	0.026	0.000	0.000	0.000	0.000
114	G	114	GLY	0	-0.016	-0.004	21.068	-0.009	-0.009	0.000	0.000	0.000	0.000
115	G	115	ARG	1	0.878	0.942	15.793	0.029	0.029	0.000	0.000	0.000	0.000
116	G	116	HIS	0	0.017	0.000	23.063	-0.005	-0.005	0.000	0.000	0.000	0.000
117	G	117	ASP	-1	-0.940	-0.970	25.000	0.070	0.070	0.000	0.000	0.000	0.000
118	G	118	GLY	0	0.050	0.035	27.056	-0.001	-0.001	0.000	0.000	0.000	0.000
119	G	119	GLY	0	-0.014	-0.003	30.661	-0.007	-0.007	0.000	0.000	0.000	0.000
120	G	120	TYR	0	-0.011	-0.002	26.071	-0.011	-0.011	0.000	0.000	0.000	0.000
121	G	121	TYR	0	0.025	-0.006	25.859	-0.005	-0.005	0.000	0.000	0.000	0.000
122	G	122	THR	0	0.028	0.035	21.286	-0.009	-0.009	0.000	0.000	0.000	0.000
123	G	123	VAL	0	-0.004	-0.012	21.436	0.006	0.006	0.000	0.000	0.000	0.000
124	G	124	LYS	1	0.912	0.952	16.166	0.319	0.319	0.000	0.000	0.000	0.000
125	G	125	ASP	-1	-0.882	-0.914	19.240	-0.159	-0.159	0.000	0.000	0.000	0.000
126	G	126	CYS	0	-0.042	-0.007	21.087	-0.004	-0.004	0.000	0.000	0.000	0.000
127	G	127	VAL	0	0.032	0.012	23.318	0.006	0.006	0.000	0.000	0.000	0.000
128	G	128	THR	0	-0.035	-0.021	26.396	-0.006	-0.006	0.000	0.000	0.000	0.000
129	G	129	ILE	0	-0.021	0.007	28.688	0.010	0.010	0.000	0.000	0.000	0.000
130	G	130	ASP	-1	-0.786	-0.879	32.188	-0.096	-0.096	0.000	0.000	0.000	0.000
131	G	131	VAL	0	0.003	-0.013	32.626	0.005	0.005	0.000	0.000	0.000	0.000
132	G	132	LEU	0	0.024	0.035	35.650	0.001	0.001	0.000	0.000	0.000	0.000
133	G	133	PRO	0	-0.033	-0.024	39.046	0.002	0.002	0.000	0.000	0.000	0.000
134	G	134	ARG	1	0.720	0.805	37.669	0.077	0.077	0.000	0.000	0.000	0.000
135	G	135	THR	0	-0.046	-0.028	43.606	0.005	0.005	0.000	0.000	0.000	0.000
136	G	136	PRO	0	-0.015	-0.030	46.499	-0.002	-0.002	0.000	0.000	0.000	0.000
137	G	137	GLY	0	-0.013	-0.001	47.409	-0.002	-0.002	0.000	0.000	0.000	0.000
138	G	138	ASN	0	-0.111	-0.049	44.419	0.001	0.001	0.000	0.000	0.000	0.000
139	G	139	ASN	0	0.028	0.032	41.672	-0.004	-0.004	0.000	0.000	0.000	0.000
140	G	140	VAL	0	0.036	0.004	36.996	0.005	0.005	0.000	0.000	0.000	0.000
141	G	141	TYR	0	-0.031	-0.013	36.913	-0.006	-0.006	0.000	0.000	0.000	0.000
142	G	142	VAL	0	0.019	-0.002	31.244	0.002	0.002	0.000	0.000	0.000	0.000
143	G	143	GLY	0	0.018	0.001	32.501	-0.004	-0.004	0.000	0.000	0.000	0.000
144	G	144	PHE	0	-0.029	-0.005	28.116	0.000	0.000	0.000	0.000	0.000	0.000
145	G	145	MET	0	-0.002	-0.001	31.444	0.002	0.002	0.000	0.000	0.000	0.000
146	G	146	VAL	0	-0.001	0.021	31.812	0.001	0.001	0.000	0.000	0.000	0.000
147	G	147	TRP	0	0.015	-0.019	34.236	-0.001	-0.001	0.000	0.000	0.000	0.000
148	G	148	SER	0	-0.008	-0.013	36.695	0.003	0.003	0.000	0.000	0.000	0.000
149	G	149	ASN	0	-0.006	0.003	39.084	-0.003	-0.003	0.000	0.000	0.000	0.000
150	G	150	PHE	0	-0.018	-0.008	36.415	0.003	0.003	0.000	0.000	0.000	0.000
151	G	151	THR	0	0.035	0.024	41.574	0.001	0.001	0.000	0.000	0.000	0.000
152	G	152	ALA	0	-0.031	-0.024	41.967	-0.001	-0.001	0.000	0.000	0.000	0.000
153	G	153	THR	0	0.012	0.000	38.297	0.003	0.003	0.000	0.000	0.000	0.000
154	G	154	LYS	1	0.982	1.000	38.111	0.008	0.008	0.000	0.000	0.000	0.000
155	G	155	CYS	0	-0.050	0.005	33.587	0.002	0.002	0.000	0.000	0.000	0.000
156	G	156	ARG	1	0.817	0.883	31.752	0.003	0.003	0.000	0.000	0.000	0.000
157	G	157	GLY	0	0.079	0.033	28.879	0.004	0.004	0.000	0.000	0.000	0.000
158	G	158	LEU	0	-0.025	-0.009	24.670	-0.004	-0.004	0.000	0.000	0.000	0.000
159	G	159	VAL	0	0.023	0.005	27.327	0.002	0.002	0.000	0.000	0.000	0.000
160	G	160	SER	0	-0.011	-0.006	25.109	0.000	0.000	0.000	0.000	0.000	0.000
161	G	161	LEU	0	-0.012	0.010	26.199	-0.005	-0.005	0.000	0.000	0.000	0.000
162	G	162	ASN	0	-0.011	-0.022	24.146	0.008	0.008	0.000	0.000	0.000	0.000
163	G	163	GLN	0	0.075	0.058	27.163	0.007	0.007	0.000	0.000	0.000	0.000
164	G	164	VAL	0	-0.044	-0.033	23.518	-0.005	-0.005	0.000	0.000	0.000	0.000
165	G	165	ILE	0	0.026	0.025	26.604	0.002	0.002	0.000	0.000	0.000	0.000
166	G	166	LYS	1	0.923	0.953	26.448	0.258	0.258	0.000	0.000	0.000	0.000
167	G	167	GLU	-1	-0.903	-0.939	21.545	-0.376	-0.376	0.000	0.000	0.000	0.000
168	G	168	ILE	0	-0.104	-0.049	21.188	0.018	0.018	0.000	0.000	0.000	0.000
169	G	169	ILE	0	0.023	0.014	19.940	-0.033	-0.033	0.000	0.000	0.000	0.000
170	G	170	CYS	0	-0.003	-0.024	15.557	-0.004	-0.004	0.000	0.000	0.000	0.000
171	G	171	LEU	0	0.029	0.015	14.778	-0.032	-0.032	0.000	0.000	0.000	0.000
172	G	172	GLN	0	0.025	0.043	12.324	-0.011	-0.011	0.000	0.000	0.000	0.000
173	G	173	PRO	0	0.006	-0.029	11.026	0.092	0.092	0.000	0.000	0.000	0.000
174	G	174	LEU	0	-0.029	-0.001	8.860	0.047	0.047	0.000	0.000	0.000	0.000
175	G	175	LYS	1	0.929	0.976	12.717	0.776	0.776	0.000	0.000	0.000	0.000

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