FMO DATABASE

FMODB ID: 827GY

Calculation Name: 2B2A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2B2A

Chain ID: A

ChEMBL ID:

UniProt ID: O77448

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	170
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1856543.164792
FMO2-HF: Nuclear repulsion	1787404.58331
FMO2-HF: Total energy	-69138.581482
FMO2-MP2: Total energy	-69343.540335

3D Structure Molmil

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(A:13:MET)

Summations of interaction energy for fragment #1(A:13: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.
-2.645	-0.48	-0.01	-1.141	-1.017	0.005

Interaction energy analysis for fragmet #1(A:13:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.004

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	A	15	THR	0	-0.056	-0.016	3.820	-0.924	1.161	-0.014	-1.102	-0.971	0.005
4	A	16	ARG	1	0.917	0.991	6.506	1.109	1.109	0.000	0.000	0.000	0.000
5	A	17	LYS	1	0.994	0.989	10.010	0.608	0.608	0.000	0.000	0.000	0.000
6	A	18	GLU	-1	-0.832	-0.935	12.520	-0.772	-0.772	0.000	0.000	0.000	0.000
7	A	19	ASP	-1	-0.871	-0.941	9.783	-0.867	-0.867	0.000	0.000	0.000	0.000
8	A	20	LEU	0	-0.023	-0.007	8.311	0.010	0.010	0.000	0.000	0.000	0.000
9	A	21	LEU	0	0.005	-0.013	10.521	0.162	0.162	0.000	0.000	0.000	0.000
10	A	22	THR	0	-0.017	-0.011	13.769	0.097	0.097	0.000	0.000	0.000	0.000
11	A	23	VAL	0	-0.027	-0.012	9.977	0.099	0.099	0.000	0.000	0.000	0.000
12	A	24	LEU	0	-0.024	-0.029	12.060	0.099	0.099	0.000	0.000	0.000	0.000
13	A	25	LYN	0	-0.014	0.018	14.342	0.064	0.064	0.000	0.000	0.000	0.000
14	A	26	GLN	0	-0.053	-0.026	15.746	0.082	0.082	0.000	0.000	0.000	0.000
15	A	27	ILE	0	-0.056	-0.020	12.646	0.063	0.063	0.000	0.000	0.000	0.000
16	A	28	SER	0	-0.013	-0.001	17.205	0.002	0.002	0.000	0.000	0.000	0.000
17	A	29	ALA	0	-0.022	-0.014	18.369	0.011	0.011	0.000	0.000	0.000	0.000
18	A	30	LEU	0	-0.031	-0.009	14.084	0.002	0.002	0.000	0.000	0.000	0.000
19	A	31	LYS	1	0.922	0.969	18.657	0.166	0.166	0.000	0.000	0.000	0.000
20	A	32	TYR	0	-0.031	0.005	20.287	0.007	0.007	0.000	0.000	0.000	0.000
21	A	33	VAL	0	0.031	0.005	16.287	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	34	SER	0	-0.011	-0.007	18.346	0.048	0.048	0.000	0.000	0.000	0.000
23	A	35	ASN	0	-0.014	0.014	18.046	-0.046	-0.046	0.000	0.000	0.000	0.000
24	A	36	LEU	0	0.055	0.009	18.531	0.040	0.040	0.000	0.000	0.000	0.000
25	A	37	TYR	0	-0.001	-0.005	20.269	0.041	0.041	0.000	0.000	0.000	0.000
26	A	38	GLU	-1	-0.883	-0.966	23.225	-0.258	-0.258	0.000	0.000	0.000	0.000
27	A	39	PHE	0	-0.022	0.010	22.295	0.023	0.023	0.000	0.000	0.000	0.000
28	A	40	LEU	0	0.004	-0.006	23.462	0.025	0.025	0.000	0.000	0.000	0.000
29	A	41	LEU	0	0.002	0.015	26.005	0.024	0.024	0.000	0.000	0.000	0.000
30	A	42	ALA	0	-0.017	0.001	27.395	0.018	0.018	0.000	0.000	0.000	0.000
31	A	43	THR	0	-0.086	-0.057	26.415	0.017	0.017	0.000	0.000	0.000	0.000
32	A	44	GLU	-1	-0.964	-0.985	29.373	-0.137	-0.137	0.000	0.000	0.000	0.000
33	A	45	LYS	1	0.748	0.888	27.099	0.196	0.196	0.000	0.000	0.000	0.000
34	A	46	ILE	0	-0.040	-0.017	27.108	0.002	0.002	0.000	0.000	0.000	0.000
35	A	47	VAL	0	0.043	0.006	30.758	0.003	0.003	0.000	0.000	0.000	0.000
36	A	48	GLN	0	0.016	0.004	32.329	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	49	THR	0	-0.064	-0.042	33.238	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	50	SER	0	0.002	0.014	31.353	0.005	0.005	0.000	0.000	0.000	0.000
39	A	51	GLU	-1	-0.944	-0.960	32.181	-0.164	-0.164	0.000	0.000	0.000	0.000
40	A	52	LEU	0	-0.024	-0.025	26.889	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	53	ASP	-1	-0.829	-0.919	25.968	-0.256	-0.256	0.000	0.000	0.000	0.000
42	A	54	THR	0	0.007	-0.006	26.371	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	55	GLN	0	-0.003	0.012	21.064	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	56	PHE	0	0.004	-0.010	21.544	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	57	GLN	0	0.015	0.015	22.291	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	58	GLU	-1	-0.904	-0.955	19.841	-0.439	-0.439	0.000	0.000	0.000	0.000
47	A	59	PHE	0	-0.020	0.001	15.499	-0.065	-0.065	0.000	0.000	0.000	0.000
48	A	60	LEU	0	-0.014	0.013	18.268	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	61	THR	0	-0.007	0.007	20.145	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	62	THR	0	-0.119	-0.060	16.070	-0.064	-0.064	0.000	0.000	0.000	0.000
51	A	63	THR	0	0.003	0.000	14.535	-0.155	-0.155	0.000	0.000	0.000	0.000
52	A	64	ILE	0	-0.038	-0.010	13.208	0.086	0.086	0.000	0.000	0.000	0.000
53	A	65	ILE	0	-0.012	-0.002	13.803	-0.102	-0.102	0.000	0.000	0.000	0.000
54	A	66	ALA	0	0.016	-0.001	14.574	0.023	0.023	0.000	0.000	0.000	0.000
55	A	67	SER	0	0.037	0.017	16.385	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	68	GLU	-1	-0.840	-0.904	18.724	-0.192	-0.192	0.000	0.000	0.000	0.000
57	A	69	GLN	0	0.022	-0.009	20.616	0.009	0.009	0.000	0.000	0.000	0.000
58	A	70	ASN	0	-0.017	0.010	23.086	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	71	LEU	0	0.042	0.019	22.358	0.018	0.018	0.000	0.000	0.000	0.000
60	A	72	VAL	0	0.032	0.017	25.949	0.003	0.003	0.000	0.000	0.000	0.000
61	A	73	GLU	-1	-0.860	-0.943	27.637	-0.139	-0.139	0.000	0.000	0.000	0.000
62	A	74	ASN	0	-0.076	-0.038	27.433	0.000	0.000	0.000	0.000	0.000	0.000
63	A	75	TYR	0	-0.028	-0.056	23.331	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	76	LYS	1	0.854	0.949	28.319	0.151	0.151	0.000	0.000	0.000	0.000
65	A	77	GLN	0	0.012	0.022	31.481	0.004	0.004	0.000	0.000	0.000	0.000
66	A	87	MET	0	-0.013	-0.007	27.910	0.006	0.006	0.000	0.000	0.000	0.000
67	A	88	THR	0	-0.057	-0.010	24.731	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	89	ILE	0	0.039	0.006	20.237	0.005	0.005	0.000	0.000	0.000	0.000
69	A	90	LYS	1	0.963	0.963	21.397	0.110	0.110	0.000	0.000	0.000	0.000
70	A	91	GLN	0	0.072	0.036	22.478	0.006	0.006	0.000	0.000	0.000	0.000
71	A	92	VAL	0	0.038	0.036	23.255	0.005	0.005	0.000	0.000	0.000	0.000
72	A	93	ILE	0	-0.019	-0.018	17.614	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	94	ASP	-1	-0.881	-0.933	20.785	-0.066	-0.066	0.000	0.000	0.000	0.000
74	A	95	ASP	-1	-0.889	-0.960	22.451	-0.070	-0.070	0.000	0.000	0.000	0.000
75	A	96	SER	0	-0.104	-0.057	20.455	0.003	0.003	0.000	0.000	0.000	0.000
76	A	97	ILE	0	0.000	-0.018	17.388	0.002	0.002	0.000	0.000	0.000	0.000
77	A	98	ILE	0	-0.010	0.013	20.593	0.019	0.019	0.000	0.000	0.000	0.000
78	A	99	LEU	0	-0.052	-0.020	23.555	0.011	0.011	0.000	0.000	0.000	0.000
79	A	100	LEU	0	-0.078	-0.018	17.520	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	101	GLY	0	-0.018	-0.004	21.783	0.010	0.010	0.000	0.000	0.000	0.000
81	A	102	ASN	0	-0.031	-0.032	23.076	0.018	0.018	0.000	0.000	0.000	0.000
82	A	103	LYS	1	0.919	0.981	19.630	0.097	0.097	0.000	0.000	0.000	0.000
83	A	104	GLN	0	0.028	0.010	16.892	0.040	0.040	0.000	0.000	0.000	0.000
84	A	105	ASN	0	-0.014	-0.011	12.857	0.033	0.033	0.000	0.000	0.000	0.000
85	A	106	TYR	0	0.044	0.050	12.317	-0.061	-0.061	0.000	0.000	0.000	0.000
86	A	107	VAL	0	0.002	-0.004	8.197	0.101	0.101	0.000	0.000	0.000	0.000
87	A	108	GLN	0	0.017	-0.012	10.516	0.039	0.039	0.000	0.000	0.000	0.000
88	A	109	GLN	0	0.016	-0.001	13.550	0.029	0.029	0.000	0.000	0.000	0.000
89	A	110	ILE	0	-0.048	-0.015	8.308	0.088	0.088	0.000	0.000	0.000	0.000
90	A	111	GLY	0	0.016	0.008	12.446	-0.046	-0.046	0.000	0.000	0.000	0.000
91	A	112	THR	0	0.013	0.002	14.136	-0.070	-0.070	0.000	0.000	0.000	0.000
92	A	113	THR	0	-0.022	0.000	17.337	0.037	0.037	0.000	0.000	0.000	0.000
93	A	114	THR	0	-0.003	-0.006	20.892	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	115	ILE	0	-0.012	-0.004	23.311	0.010	0.010	0.000	0.000	0.000	0.000
95	A	116	GLY	0	-0.009	-0.001	27.073	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	117	PHE	0	-0.012	-0.026	27.474	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	118	TYR	0	-0.004	0.005	26.612	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	119	VAL	0	0.028	0.010	20.009	0.013	0.013	0.000	0.000	0.000	0.000
99	A	120	GLU	-1	-0.958	-0.965	21.975	0.060	0.060	0.000	0.000	0.000	0.000
100	A	121	TYR	0	0.040	-0.001	16.920	0.004	0.004	0.000	0.000	0.000	0.000
101	A	122	GLU	-1	-0.877	-0.957	18.071	0.018	0.018	0.000	0.000	0.000	0.000
102	A	123	ASN	0	-0.004	0.026	17.664	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	124	ILE	0	-0.071	-0.060	15.614	0.035	0.035	0.000	0.000	0.000	0.000
104	A	125	ASN	0	-0.068	-0.029	13.553	0.091	0.091	0.000	0.000	0.000	0.000
105	A	126	LEU	0	-0.046	-0.003	11.611	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	127	SER	0	-0.008	0.001	14.260	-0.050	-0.050	0.000	0.000	0.000	0.000
107	A	128	ARG	1	0.990	1.003	8.712	0.527	0.527	0.000	0.000	0.000	0.000
108	A	129	GLN	0	0.049	0.009	10.261	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	130	THR	0	-0.010	-0.001	11.108	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	131	LEU	0	0.025	0.029	13.297	0.016	0.016	0.000	0.000	0.000	0.000
111	A	132	TYR	0	0.030	0.015	15.717	0.037	0.037	0.000	0.000	0.000	0.000
112	A	133	SER	0	-0.041	-0.027	16.545	0.029	0.029	0.000	0.000	0.000	0.000
113	A	134	SER	0	0.022	-0.006	18.546	0.003	0.003	0.000	0.000	0.000	0.000
114	A	135	ASN	0	0.060	0.035	17.409	0.052	0.052	0.000	0.000	0.000	0.000
115	A	136	PHE	0	0.087	0.022	14.510	0.007	0.007	0.000	0.000	0.000	0.000
116	A	137	ARG	1	0.926	0.981	19.545	0.229	0.229	0.000	0.000	0.000	0.000
117	A	138	ASN	0	-0.008	-0.002	22.818	0.036	0.036	0.000	0.000	0.000	0.000
118	A	139	LEU	0	-0.001	0.008	19.381	0.009	0.009	0.000	0.000	0.000	0.000
119	A	140	LEU	0	-0.011	-0.004	22.995	0.012	0.012	0.000	0.000	0.000	0.000
120	A	141	ASN	0	-0.045	-0.033	24.342	0.021	0.021	0.000	0.000	0.000	0.000
121	A	142	ILE	0	-0.021	0.005	25.805	0.009	0.009	0.000	0.000	0.000	0.000
122	A	143	PHE	0	-0.034	-0.013	21.902	0.003	0.003	0.000	0.000	0.000	0.000
123	A	144	GLY	0	0.069	0.045	26.816	0.014	0.014	0.000	0.000	0.000	0.000
124	A	145	GLU	-1	-0.920	-0.995	27.168	-0.123	-0.123	0.000	0.000	0.000	0.000
125	A	146	GLU	-1	-0.948	-0.984	26.549	-0.123	-0.123	0.000	0.000	0.000	0.000
126	A	147	ASP	-1	-0.754	-0.874	26.196	-0.178	-0.178	0.000	0.000	0.000	0.000
127	A	148	PHE	0	-0.024	-0.014	19.416	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	149	LYS	1	0.949	0.968	21.722	0.094	0.094	0.000	0.000	0.000	0.000
129	A	150	TYR	0	0.039	0.023	21.674	0.001	0.001	0.000	0.000	0.000	0.000
130	A	151	PHE	0	0.036	0.046	17.909	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	152	LEU	0	-0.071	-0.042	16.561	-0.045	-0.045	0.000	0.000	0.000	0.000
132	A	153	ILE	0	-0.058	-0.025	16.526	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	154	ASP	-1	-0.850	-0.907	18.010	-0.211	-0.211	0.000	0.000	0.000	0.000
134	A	155	PHE	0	-0.040	-0.021	16.696	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	156	LEU	0	-0.092	-0.018	10.850	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	157	VAL	0	0.007	-0.002	12.223	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	158	PHE	0	0.006	-0.008	7.494	-0.183	-0.183	0.000	0.000	0.000	0.000
138	A	159	THR	0	0.038	0.009	10.162	0.210	0.210	0.000	0.000	0.000	0.000
139	A	160	LYS	1	0.929	0.970	9.958	0.453	0.453	0.000	0.000	0.000	0.000
140	A	161	VAL	0	-0.020	-0.016	7.753	0.147	0.147	0.000	0.000	0.000	0.000
141	A	162	GLU	-1	-0.895	-0.938	9.564	-0.752	-0.752	0.000	0.000	0.000	0.000
142	A	163	GLN	0	-0.025	-0.027	11.830	-0.113	-0.113	0.000	0.000	0.000	0.000
143	A	164	ASN	0	-0.042	-0.023	12.047	-0.094	-0.094	0.000	0.000	0.000	0.000
144	A	165	GLY	0	0.071	0.046	8.547	-0.047	-0.047	0.000	0.000	0.000	0.000
145	A	166	TYR	0	-0.097	-0.091	8.205	0.242	0.242	0.000	0.000	0.000	0.000
146	A	167	LEU	0	0.030	0.016	3.685	-1.499	-1.419	0.004	-0.039	-0.046	0.000
147	A	168	GLN	0	-0.012	-0.006	5.606	0.392	0.392	0.000	0.000	0.000	0.000
148	A	169	VAL	0	-0.069	-0.054	7.533	0.129	0.129	0.000	0.000	0.000	0.000
149	A	170	ALA	0	0.016	0.006	10.174	0.175	0.175	0.000	0.000	0.000	0.000
150	A	171	GLY	0	0.141	0.080	11.869	-0.129	-0.129	0.000	0.000	0.000	0.000
151	A	172	VAL	0	-0.026	-0.008	12.087	0.021	0.021	0.000	0.000	0.000	0.000
152	A	173	CYS	0	-0.022	-0.025	8.321	-0.100	-0.100	0.000	0.000	0.000	0.000
153	A	174	LEU	0	0.065	0.028	7.284	0.115	0.115	0.000	0.000	0.000	0.000
154	A	175	ASN	0	-0.019	-0.015	7.312	0.082	0.082	0.000	0.000	0.000	0.000
155	A	176	GLN	0	-0.028	-0.010	9.099	0.206	0.206	0.000	0.000	0.000	0.000
156	A	177	TYR	0	-0.021	-0.039	12.076	0.030	0.030	0.000	0.000	0.000	0.000
157	A	178	PHE	0	0.006	0.011	10.954	0.036	0.036	0.000	0.000	0.000	0.000
158	A	179	SER	0	-0.018	-0.015	12.146	0.097	0.097	0.000	0.000	0.000	0.000
159	A	180	VAL	0	-0.007	0.001	14.373	0.040	0.040	0.000	0.000	0.000	0.000
160	A	181	GLN	0	-0.002	0.001	16.125	0.016	0.016	0.000	0.000	0.000	0.000
161	A	182	VAL	0	-0.044	-0.028	15.391	0.027	0.027	0.000	0.000	0.000	0.000
162	A	183	LYS	1	0.919	0.979	16.346	0.056	0.056	0.000	0.000	0.000	0.000
163	A	184	GLN	0	-0.011	-0.021	16.836	-0.030	-0.030	0.000	0.000	0.000	0.000
164	A	185	LYS	1	0.898	0.948	17.676	-0.132	-0.132	0.000	0.000	0.000	0.000
165	A	186	LYS	1	1.014	0.994	18.263	-0.280	-0.280	0.000	0.000	0.000	0.000
166	A	187	TRP	0	0.053	0.041	11.897	-0.140	-0.140	0.000	0.000	0.000	0.000
167	A	188	TYR	0	0.011	0.009	16.458	0.048	0.048	0.000	0.000	0.000	0.000
168	A	189	LYS	1	0.907	0.927	10.624	-0.732	-0.732	0.000	0.000	0.000	0.000
169	A	190	ASN	0	-0.022	-0.007	10.821	0.003	0.003	0.000	0.000	0.000	0.000
170	A	191	ASN	0	0.107	0.084	6.117	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:MET)