FMO DATABASE

FMODB ID: 98QJ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1720126.832726
FMO2-HF: Nuclear repulsion	1652634.480999
FMO2-HF: Total energy	-67492.351727
FMO2-MP2: Total energy	-67686.634696

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.
0.071	2.137	0.003	-1.041	-1.029	0.005

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 : 0.033 / q_NPA : 0.012

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	0.039	0.031	3.629	-1.573	0.493	0.003	-1.041	-1.029	0.005
4	G	4	THR	0	-0.016	-0.004	5.838	0.377	0.377	0.000	0.000	0.000	0.000
5	G	5	PHE	0	-0.007	-0.027	7.938	0.135	0.135	0.000	0.000	0.000	0.000
6	G	6	ILE	0	0.029	0.019	11.430	0.114	0.114	0.000	0.000	0.000	0.000
7	G	7	SER	0	-0.007	-0.018	12.351	0.004	0.004	0.000	0.000	0.000	0.000
8	G	8	ARG	1	0.925	0.954	15.009	0.199	0.199	0.000	0.000	0.000	0.000
9	G	9	HIS	0	0.040	0.043	17.995	0.030	0.030	0.000	0.000	0.000	0.000
10	G	10	ASN	0	0.003	0.011	18.023	-0.026	-0.026	0.000	0.000	0.000	0.000
11	G	11	SER	0	0.027	0.005	20.627	0.014	0.014	0.000	0.000	0.000	0.000
12	G	12	ASN	0	-0.016	-0.014	23.466	-0.026	-0.026	0.000	0.000	0.000	0.000
13	G	13	PHE	0	-0.014	-0.011	21.927	-0.002	-0.002	0.000	0.000	0.000	0.000
14	G	14	PHE	0	-0.019	0.002	25.793	0.004	0.004	0.000	0.000	0.000	0.000
15	G	15	SER	0	-0.016	-0.008	27.977	0.000	0.000	0.000	0.000	0.000	0.000
16	G	16	ASP	-1	-0.813	-0.886	29.998	-0.101	-0.101	0.000	0.000	0.000	0.000
17	G	17	LYS	1	0.869	0.928	32.837	0.047	0.047	0.000	0.000	0.000	0.000
18	G	18	LEU	0	-0.038	-0.019	34.853	-0.001	-0.001	0.000	0.000	0.000	0.000
19	G	19	VAL	0	-0.022	-0.011	36.829	0.004	0.004	0.000	0.000	0.000	0.000
20	G	20	LEU	0	-0.010	0.008	40.546	0.004	0.004	0.000	0.000	0.000	0.000
21	G	21	THR	0	0.041	0.005	40.301	-0.001	-0.001	0.000	0.000	0.000	0.000
22	G	22	SER	0	-0.045	-0.012	41.633	0.003	0.003	0.000	0.000	0.000	0.000
23	G	23	VAL	0	0.007	0.016	39.271	-0.003	-0.003	0.000	0.000	0.000	0.000
24	G	24	THR	0	0.050	0.020	42.649	0.004	0.004	0.000	0.000	0.000	0.000
25	G	25	PRO	0	-0.068	-0.014	40.441	-0.003	-0.003	0.000	0.000	0.000	0.000
26	G	26	ALA	0	0.016	0.013	42.534	0.003	0.003	0.000	0.000	0.000	0.000
27	G	27	SER	0	0.060	0.008	43.111	-0.001	-0.001	0.000	0.000	0.000	0.000
28	G	28	SER	0	-0.038	-0.003	43.887	-0.001	-0.001	0.000	0.000	0.000	0.000
29	G	29	ALA	0	0.010	0.015	39.924	0.000	0.000	0.000	0.000	0.000	0.000
30	G	30	PRO	0	0.004	0.002	41.610	-0.004	-0.004	0.000	0.000	0.000	0.000
31	G	31	VAL	0	-0.020	-0.021	38.218	-0.001	-0.001	0.000	0.000	0.000	0.000
32	G	32	LEU	0	-0.047	-0.025	34.901	0.001	0.001	0.000	0.000	0.000	0.000
33	G	33	GLN	0	0.039	0.003	37.099	0.006	0.006	0.000	0.000	0.000	0.000
34	G	34	THR	0	-0.005	0.001	38.561	-0.001	-0.001	0.000	0.000	0.000	0.000
35	G	35	PRO	0	-0.006	-0.001	37.188	-0.004	-0.004	0.000	0.000	0.000	0.000
36	G	36	LYS	1	0.838	0.913	33.797	0.111	0.111	0.000	0.000	0.000	0.000
37	G	37	ALA	0	0.057	0.029	35.408	0.002	0.002	0.000	0.000	0.000	0.000
38	G	38	THR	0	0.052	0.019	29.993	0.001	0.001	0.000	0.000	0.000	0.000
39	G	39	SER	0	-0.045	-0.041	27.500	-0.011	-0.011	0.000	0.000	0.000	0.000
40	G	40	SER	0	-0.016	0.005	29.421	0.005	0.005	0.000	0.000	0.000	0.000
41	G	41	THR	0	-0.011	-0.006	26.326	0.004	0.004	0.000	0.000	0.000	0.000
42	G	42	LEU	0	0.028	0.031	28.747	0.001	0.001	0.000	0.000	0.000	0.000
43	G	43	TYR	0	0.009	-0.002	29.433	0.007	0.007	0.000	0.000	0.000	0.000
44	G	44	PHE	0	0.020	-0.003	31.266	0.001	0.001	0.000	0.000	0.000	0.000
45	G	45	ASP	-1	-0.804	-0.898	32.653	-0.034	-0.034	0.000	0.000	0.000	0.000
46	G	46	SER	0	-0.023	-0.032	34.477	0.009	0.009	0.000	0.000	0.000	0.000
47	G	47	LEU	0	0.011	0.043	35.652	-0.001	-0.001	0.000	0.000	0.000	0.000
48	G	48	THR	0	-0.039	-0.040	38.023	0.005	0.005	0.000	0.000	0.000	0.000
49	G	49	VAL	0	0.019	0.010	37.615	-0.004	-0.004	0.000	0.000	0.000	0.000
50	G	50	ASN	0	-0.004	-0.017	41.036	0.002	0.002	0.000	0.000	0.000	0.000
51	G	51	ALA	0	0.003	-0.008	43.383	0.000	0.000	0.000	0.000	0.000	0.000
52	G	52	GLY	0	0.007	0.011	44.457	-0.002	-0.002	0.000	0.000	0.000	0.000
53	G	53	ASN	0	-0.028	-0.012	43.482	0.003	0.003	0.000	0.000	0.000	0.000
54	G	54	GLY	0	0.008	0.001	42.153	-0.002	-0.002	0.000	0.000	0.000	0.000
55	G	55	GLY	0	0.058	0.021	38.629	0.002	0.002	0.000	0.000	0.000	0.000
56	G	56	PHE	0	0.005	-0.011	35.274	0.000	0.000	0.000	0.000	0.000	0.000
57	G	57	LEU	0	0.008	0.002	35.032	0.000	0.000	0.000	0.000	0.000	0.000
58	G	58	HIS	0	0.024	0.023	30.966	0.008	0.008	0.000	0.000	0.000	0.000
59	G	59	CYS	0	-0.028	-0.015	33.630	0.000	0.000	0.000	0.000	0.000	0.000
60	G	60	ILE	0	-0.028	-0.002	30.590	-0.002	-0.002	0.000	0.000	0.000	0.000
61	G	61	GLN	0	-0.021	-0.024	33.964	0.002	0.002	0.000	0.000	0.000	0.000
62	G	62	MET	0	-0.059	-0.025	31.617	-0.009	-0.009	0.000	0.000	0.000	0.000
63	G	63	ASP	-1	-0.870	-0.901	34.233	-0.123	-0.123	0.000	0.000	0.000	0.000
64	G	64	THR	0	0.034	-0.007	35.300	-0.003	-0.003	0.000	0.000	0.000	0.000
65	G	65	SER	0	-0.061	-0.042	36.626	0.002	0.002	0.000	0.000	0.000	0.000
66	G	66	VAL	0	-0.018	-0.009	32.826	0.001	0.001	0.000	0.000	0.000	0.000
67	G	67	ASN	0	-0.008	-0.006	36.031	0.003	0.003	0.000	0.000	0.000	0.000
68	G	68	ALA	0	0.014	0.000	32.825	-0.003	-0.003	0.000	0.000	0.000	0.000
69	G	69	ALA	0	0.033	0.020	34.588	-0.001	-0.001	0.000	0.000	0.000	0.000
70	G	70	ASN	0	-0.026	-0.007	31.674	0.006	0.006	0.000	0.000	0.000	0.000
71	G	71	GLN	0	0.033	0.011	29.322	-0.016	-0.016	0.000	0.000	0.000	0.000
72	G	72	VAL	0	0.006	0.003	23.175	0.010	0.010	0.000	0.000	0.000	0.000
73	G	73	VAL	0	0.019	0.017	26.631	-0.007	-0.007	0.000	0.000	0.000	0.000
74	G	74	SER	0	-0.016	-0.009	22.397	-0.004	-0.004	0.000	0.000	0.000	0.000
75	G	75	VAL	0	0.027	0.001	23.551	0.005	0.005	0.000	0.000	0.000	0.000
76	G	76	GLY	0	-0.032	-0.022	22.116	-0.007	-0.007	0.000	0.000	0.000	0.000
77	G	77	ALA	0	-0.027	-0.014	22.740	0.000	0.000	0.000	0.000	0.000	0.000
78	G	78	ASP	-1	-0.913	-0.953	22.843	0.000	0.000	0.000	0.000	0.000	0.000
79	G	79	ILE	0	-0.029	-0.001	24.777	-0.007	-0.007	0.000	0.000	0.000	0.000
80	G	80	ALA	0	0.041	0.017	27.943	0.009	0.009	0.000	0.000	0.000	0.000
81	G	81	PHE	0	-0.007	-0.020	29.930	-0.005	-0.005	0.000	0.000	0.000	0.000
82	G	82	ASP	-1	-0.847	-0.896	33.112	0.019	0.019	0.000	0.000	0.000	0.000
83	G	83	ALA	0	-0.020	-0.010	35.541	0.005	0.005	0.000	0.000	0.000	0.000
84	G	84	ASP	-1	-0.808	-0.898	33.948	0.029	0.029	0.000	0.000	0.000	0.000
85	G	85	PRO	0	-0.011	0.006	33.774	0.000	0.000	0.000	0.000	0.000	0.000
86	G	86	LYS	1	0.833	0.908	34.082	-0.037	-0.037	0.000	0.000	0.000	0.000
87	G	87	PHE	0	0.016	0.019	29.883	-0.002	-0.002	0.000	0.000	0.000	0.000
88	G	88	PHE	0	0.017	0.012	32.035	0.002	0.002	0.000	0.000	0.000	0.000
89	G	89	ALA	0	0.015	-0.013	28.805	-0.002	-0.002	0.000	0.000	0.000	0.000
90	G	90	CYS	0	-0.086	-0.019	29.647	0.001	0.001	0.000	0.000	0.000	0.000
91	G	91	LEU	0	0.054	0.026	27.161	-0.003	-0.003	0.000	0.000	0.000	0.000
92	G	92	VAL	0	-0.004	-0.011	30.704	0.006	0.006	0.000	0.000	0.000	0.000
93	G	93	ARG	1	0.781	0.903	34.036	0.069	0.069	0.000	0.000	0.000	0.000
94	G	94	PHE	0	0.035	0.007	36.078	0.006	0.006	0.000	0.000	0.000	0.000
95	G	95	GLU	-1	-0.708	-0.830	39.530	-0.070	-0.070	0.000	0.000	0.000	0.000
96	G	96	SER	0	-0.004	-0.005	42.180	0.006	0.006	0.000	0.000	0.000	0.000
97	G	97	SER	0	0.055	0.048	44.848	-0.003	-0.003	0.000	0.000	0.000	0.000
98	G	98	SER	0	-0.040	-0.018	46.703	-0.001	-0.001	0.000	0.000	0.000	0.000
99	G	99	VAL	0	0.037	0.024	42.928	-0.002	-0.002	0.000	0.000	0.000	0.000
100	G	100	PRO	0	-0.029	0.010	41.081	0.003	0.003	0.000	0.000	0.000	0.000
101	G	101	THR	0	0.039	0.003	42.755	-0.002	-0.002	0.000	0.000	0.000	0.000
102	G	102	THR	0	-0.039	-0.023	43.265	0.002	0.002	0.000	0.000	0.000	0.000
103	G	103	LEU	0	-0.013	0.008	39.080	-0.003	-0.003	0.000	0.000	0.000	0.000
104	G	104	PRO	0	-0.011	0.002	42.215	0.004	0.004	0.000	0.000	0.000	0.000
105	G	105	THR	0	-0.005	-0.028	44.283	0.000	0.000	0.000	0.000	0.000	0.000
106	G	106	ALA	0	-0.017	0.005	44.583	0.002	0.002	0.000	0.000	0.000	0.000
107	G	107	TYR	0	-0.035	-0.021	38.375	-0.003	-0.003	0.000	0.000	0.000	0.000
108	G	108	ASP	-1	-0.774	-0.856	36.576	-0.057	-0.057	0.000	0.000	0.000	0.000
109	G	109	VAL	0	0.009	-0.016	33.723	-0.002	-0.002	0.000	0.000	0.000	0.000
110	G	110	TYR	0	0.009	-0.003	29.984	0.000	0.000	0.000	0.000	0.000	0.000
111	G	111	PRO	0	0.006	0.007	27.861	0.001	0.001	0.000	0.000	0.000	0.000
112	G	112	LEU	0	0.023	0.002	24.665	-0.011	-0.011	0.000	0.000	0.000	0.000
113	G	113	ASN	0	-0.041	-0.013	18.668	0.019	0.019	0.000	0.000	0.000	0.000
114	G	114	GLY	0	-0.034	-0.022	20.422	-0.007	-0.007	0.000	0.000	0.000	0.000
115	G	115	ARG	1	0.864	0.918	15.936	-0.017	-0.017	0.000	0.000	0.000	0.000
116	G	116	HIS	0	0.001	-0.003	23.025	-0.001	-0.001	0.000	0.000	0.000	0.000
117	G	117	ASP	-1	-0.930	-0.964	24.813	0.095	0.095	0.000	0.000	0.000	0.000
118	G	118	GLY	0	0.022	0.014	26.805	-0.002	-0.002	0.000	0.000	0.000	0.000
119	G	119	GLY	0	0.006	0.011	30.650	-0.008	-0.008	0.000	0.000	0.000	0.000
120	G	120	TYR	0	-0.006	0.001	25.800	-0.011	-0.011	0.000	0.000	0.000	0.000
121	G	121	TYR	0	0.012	-0.007	25.629	-0.003	-0.003	0.000	0.000	0.000	0.000
122	G	122	THR	0	0.010	0.029	20.883	-0.005	-0.005	0.000	0.000	0.000	0.000
123	G	123	VAL	0	0.010	-0.005	21.117	0.005	0.005	0.000	0.000	0.000	0.000
124	G	124	LYS	1	0.872	0.932	15.796	0.289	0.289	0.000	0.000	0.000	0.000
125	G	125	ASP	-1	-0.799	-0.878	18.501	-0.140	-0.140	0.000	0.000	0.000	0.000
126	G	126	CYS	0	-0.073	-0.039	20.875	-0.008	-0.008	0.000	0.000	0.000	0.000
127	G	127	VAL	0	0.039	0.030	23.131	0.005	0.005	0.000	0.000	0.000	0.000
128	G	128	THR	0	-0.031	-0.008	26.165	-0.008	-0.008	0.000	0.000	0.000	0.000
129	G	129	ILE	0	-0.014	-0.001	28.322	0.011	0.011	0.000	0.000	0.000	0.000
130	G	130	ASP	-1	-0.787	-0.882	31.765	-0.087	-0.087	0.000	0.000	0.000	0.000
131	G	131	VAL	0	0.003	-0.002	32.081	0.005	0.005	0.000	0.000	0.000	0.000
132	G	132	LEU	0	0.028	0.030	35.257	0.000	0.000	0.000	0.000	0.000	0.000
133	G	133	PRO	0	-0.039	-0.011	38.907	0.002	0.002	0.000	0.000	0.000	0.000
134	G	134	ARG	1	0.745	0.810	37.812	0.067	0.067	0.000	0.000	0.000	0.000
135	G	135	THR	0	-0.039	-0.030	43.620	0.004	0.004	0.000	0.000	0.000	0.000
136	G	136	PRO	0	-0.018	-0.027	46.488	-0.001	-0.001	0.000	0.000	0.000	0.000
137	G	137	GLY	0	0.012	0.021	47.706	-0.002	-0.002	0.000	0.000	0.000	0.000
138	G	138	ASN	0	-0.090	-0.063	44.225	0.002	0.002	0.000	0.000	0.000	0.000
139	G	139	ASN	0	-0.003	0.002	41.684	-0.006	-0.006	0.000	0.000	0.000	0.000
140	G	140	VAL	0	0.019	-0.003	37.120	0.005	0.005	0.000	0.000	0.000	0.000
141	G	141	TYR	0	-0.042	-0.020	36.722	-0.007	-0.007	0.000	0.000	0.000	0.000
142	G	142	VAL	0	0.021	0.001	30.999	0.003	0.003	0.000	0.000	0.000	0.000
143	G	143	GLY	0	0.023	0.012	32.456	-0.004	-0.004	0.000	0.000	0.000	0.000
144	G	144	PHE	0	-0.023	-0.003	27.727	0.000	0.000	0.000	0.000	0.000	0.000
145	G	145	MET	0	-0.018	-0.007	31.307	0.002	0.002	0.000	0.000	0.000	0.000
146	G	146	VAL	0	0.001	0.010	31.460	0.002	0.002	0.000	0.000	0.000	0.000
147	G	147	TRP	0	0.022	-0.005	34.006	-0.002	-0.002	0.000	0.000	0.000	0.000
148	G	148	SER	0	-0.019	-0.027	36.422	0.003	0.003	0.000	0.000	0.000	0.000
149	G	149	ASN	0	-0.011	0.002	38.894	-0.004	-0.004	0.000	0.000	0.000	0.000
150	G	150	PHE	0	0.018	0.016	36.184	0.003	0.003	0.000	0.000	0.000	0.000
151	G	151	THR	0	0.018	0.005	41.279	0.000	0.000	0.000	0.000	0.000	0.000
152	G	152	ALA	0	-0.034	-0.025	41.717	-0.001	-0.001	0.000	0.000	0.000	0.000
153	G	153	THR	0	0.002	0.005	38.281	0.003	0.003	0.000	0.000	0.000	0.000
154	G	154	LYS	1	0.925	0.960	37.761	0.000	0.000	0.000	0.000	0.000	0.000
155	G	155	CYS	0	-0.032	0.008	33.273	0.002	0.002	0.000	0.000	0.000	0.000
156	G	156	ARG	1	0.808	0.880	31.340	-0.013	-0.013	0.000	0.000	0.000	0.000
157	G	157	GLY	0	0.065	0.026	28.493	0.005	0.005	0.000	0.000	0.000	0.000
158	G	158	LEU	0	-0.038	-0.021	24.225	-0.006	-0.006	0.000	0.000	0.000	0.000
159	G	159	VAL	0	0.021	0.007	27.132	0.003	0.003	0.000	0.000	0.000	0.000
160	G	160	SER	0	-0.020	-0.025	24.643	-0.005	-0.005	0.000	0.000	0.000	0.000
161	G	161	LEU	0	0.032	0.013	25.987	0.001	0.001	0.000	0.000	0.000	0.000
162	G	162	ASN	0	-0.045	-0.030	24.095	0.006	0.006	0.000	0.000	0.000	0.000
163	G	163	GLN	0	0.049	0.043	26.280	0.001	0.001	0.000	0.000	0.000	0.000
164	G	164	VAL	0	-0.025	-0.013	23.224	-0.007	-0.007	0.000	0.000	0.000	0.000
165	G	165	ILE	0	0.002	0.002	26.271	-0.001	-0.001	0.000	0.000	0.000	0.000
166	G	166	LYS	1	0.847	0.913	25.704	0.258	0.258	0.000	0.000	0.000	0.000
167	G	167	GLU	-1	-0.852	-0.928	21.104	-0.364	-0.364	0.000	0.000	0.000	0.000
168	G	168	ILE	0	-0.079	-0.032	20.816	0.024	0.024	0.000	0.000	0.000	0.000
169	G	169	ILE	0	0.009	0.021	19.784	-0.039	-0.039	0.000	0.000	0.000	0.000
170	G	170	CYS	0	0.007	-0.003	15.335	-0.002	-0.002	0.000	0.000	0.000	0.000
171	G	171	LEU	0	0.024	0.011	14.939	-0.022	-0.022	0.000	0.000	0.000	0.000
172	G	172	GLN	0	0.024	0.012	12.609	-0.035	-0.035	0.000	0.000	0.000	0.000
173	G	173	PRO	0	0.008	-0.010	11.470	0.061	0.061	0.000	0.000	0.000	0.000
174	G	174	LEU	0	-0.014	0.012	8.617	0.054	0.054	0.000	0.000	0.000	0.000
175	G	175	LYS	1	0.926	0.969	12.869	0.833	0.833	0.000	0.000	0.000	0.000

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