FMO DATABASE

FMODB ID: GNR81

Calculation Name: 2B2A-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B2A

Chain ID: B

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:

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	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1679637.887465
FMO2-HF: Nuclear repulsion	1614329.424473
FMO2-HF: Total energy	-65308.462992
FMO2-MP2: Total energy	-65502.677358

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(B:14:LEU)

Summations of interaction energy for fragment #1(B:14:LEU)

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.
-11.136	-1.174	6.731	-5.871	-10.822	-0.029

Interaction energy analysis for fragmet #1(B:14:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.023

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	B	16	ARG	1	0.889	0.958	3.895	0.205	2.785	-0.015	-1.420	-1.145	0.005
4	B	17	LYS	1	0.948	0.972	6.251	0.242	0.242	0.000	0.000	0.000	0.000
5	B	18	GLU	-1	-0.788	-0.892	9.190	-0.683	-0.683	0.000	0.000	0.000	0.000
6	B	19	ASP	-1	-0.824	-0.893	8.075	-1.485	-1.485	0.000	0.000	0.000	0.000
7	B	20	LEU	0	-0.011	-0.003	7.258	0.076	0.076	0.000	0.000	0.000	0.000
8	B	21	LEU	0	0.005	-0.008	9.465	0.154	0.154	0.000	0.000	0.000	0.000
9	B	22	THR	0	-0.044	-0.032	13.090	0.055	0.055	0.000	0.000	0.000	0.000
10	B	23	VAL	0	0.006	-0.001	10.945	0.070	0.070	0.000	0.000	0.000	0.000
11	B	24	LEU	0	-0.013	-0.017	11.614	0.086	0.086	0.000	0.000	0.000	0.000
12	B	25	LYN	0	-0.041	-0.007	14.528	0.046	0.046	0.000	0.000	0.000	0.000
13	B	26	GLN	0	-0.056	-0.025	16.968	0.033	0.033	0.000	0.000	0.000	0.000
14	B	27	ILE	0	-0.013	0.010	14.313	0.026	0.026	0.000	0.000	0.000	0.000
15	B	28	SER	0	-0.008	-0.010	18.562	0.021	0.021	0.000	0.000	0.000	0.000
16	B	29	ALA	0	0.003	0.003	20.403	0.017	0.017	0.000	0.000	0.000	0.000
17	B	30	LEU	0	-0.013	-0.004	15.479	0.022	0.022	0.000	0.000	0.000	0.000
18	B	31	LYS	1	0.854	0.922	19.613	0.050	0.050	0.000	0.000	0.000	0.000
19	B	32	TYR	0	-0.031	0.004	20.415	0.006	0.006	0.000	0.000	0.000	0.000
20	B	33	VAL	0	0.042	0.012	15.376	-0.003	-0.003	0.000	0.000	0.000	0.000
21	B	34	SER	0	-0.036	-0.014	16.929	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	35	ASN	0	0.003	0.011	15.473	0.010	0.010	0.000	0.000	0.000	0.000
23	B	36	LEU	0	0.049	0.022	15.354	0.005	0.005	0.000	0.000	0.000	0.000
24	B	37	TYR	0	0.012	0.009	17.344	0.011	0.011	0.000	0.000	0.000	0.000
25	B	38	GLU	-1	-0.859	-0.953	19.901	-0.026	-0.026	0.000	0.000	0.000	0.000
26	B	39	PHE	0	-0.003	0.012	20.159	0.001	0.001	0.000	0.000	0.000	0.000
27	B	40	LEU	0	0.017	0.019	20.213	0.004	0.004	0.000	0.000	0.000	0.000
28	B	41	LEU	0	-0.036	-0.003	23.215	0.001	0.001	0.000	0.000	0.000	0.000
29	B	42	ALA	0	-0.006	-0.004	25.158	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	43	THR	0	-0.058	-0.055	24.702	0.002	0.002	0.000	0.000	0.000	0.000
31	B	44	GLU	-1	-0.934	-0.974	27.320	0.019	0.019	0.000	0.000	0.000	0.000
32	B	45	LYS	1	0.776	0.890	25.299	-0.064	-0.064	0.000	0.000	0.000	0.000
33	B	46	ILE	0	-0.059	-0.024	22.931	0.008	0.008	0.000	0.000	0.000	0.000
34	B	47	VAL	0	0.037	0.002	27.140	-0.008	-0.008	0.000	0.000	0.000	0.000
35	B	48	GLN	0	-0.015	-0.009	28.050	0.002	0.002	0.000	0.000	0.000	0.000
36	B	49	THR	0	-0.019	-0.015	28.976	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	50	SER	0	0.001	0.010	27.016	0.001	0.001	0.000	0.000	0.000	0.000
38	B	51	GLU	-1	-0.957	-0.967	27.415	0.057	0.057	0.000	0.000	0.000	0.000
39	B	52	LEU	0	-0.003	-0.016	22.433	0.009	0.009	0.000	0.000	0.000	0.000
40	B	53	ASP	-1	-0.796	-0.888	19.235	0.110	0.110	0.000	0.000	0.000	0.000
41	B	54	THR	0	-0.003	-0.002	20.110	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	55	GLN	0	-0.055	-0.035	14.838	0.012	0.012	0.000	0.000	0.000	0.000
43	B	56	PHE	0	0.007	-0.001	15.714	0.009	0.009	0.000	0.000	0.000	0.000
44	B	57	GLN	0	0.013	0.006	17.399	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	58	GLU	-1	-0.774	-0.861	12.795	0.055	0.055	0.000	0.000	0.000	0.000
46	B	59	PHE	0	0.010	0.018	11.830	-0.010	-0.010	0.000	0.000	0.000	0.000
47	B	60	LEU	0	-0.011	0.004	13.550	0.000	0.000	0.000	0.000	0.000	0.000
48	B	61	THR	0	-0.018	-0.015	16.100	-0.022	-0.022	0.000	0.000	0.000	0.000
49	B	62	THR	0	-0.126	-0.070	11.335	-0.031	-0.031	0.000	0.000	0.000	0.000
50	B	63	THR	0	-0.015	0.005	10.699	-0.025	-0.025	0.000	0.000	0.000	0.000
51	B	64	ILE	0	-0.014	0.001	10.405	-0.031	-0.031	0.000	0.000	0.000	0.000
52	B	65	ILE	0	-0.021	-0.011	12.312	0.059	0.059	0.000	0.000	0.000	0.000
53	B	66	ALA	0	0.011	-0.003	14.713	-0.045	-0.045	0.000	0.000	0.000	0.000
54	B	67	SER	0	0.045	0.015	16.258	0.029	0.029	0.000	0.000	0.000	0.000
55	B	68	GLU	-1	-0.859	-0.908	19.285	-0.047	-0.047	0.000	0.000	0.000	0.000
56	B	69	GLN	0	0.008	0.000	21.965	-0.014	-0.014	0.000	0.000	0.000	0.000
57	B	70	ASN	0	0.022	0.022	23.284	0.008	0.008	0.000	0.000	0.000	0.000
58	B	71	LEU	0	0.015	0.008	22.975	0.001	0.001	0.000	0.000	0.000	0.000
59	B	72	VAL	0	0.024	0.012	25.253	0.008	0.008	0.000	0.000	0.000	0.000
60	B	73	GLU	-1	-0.818	-0.925	27.071	0.010	0.010	0.000	0.000	0.000	0.000
61	B	74	ASN	0	-0.090	-0.046	27.744	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	75	TYR	0	-0.028	-0.038	23.476	0.010	0.010	0.000	0.000	0.000	0.000
63	B	76	LYS	1	0.805	0.938	27.763	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	77	GLN	0	-0.068	-0.030	30.022	0.013	0.013	0.000	0.000	0.000	0.000
65	B	87	MET	0	0.018	0.015	26.750	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	88	THR	0	-0.079	-0.051	22.677	0.005	0.005	0.000	0.000	0.000	0.000
67	B	89	ILE	0	0.018	-0.004	18.309	0.003	0.003	0.000	0.000	0.000	0.000
68	B	90	LYS	1	0.941	0.973	19.280	-0.287	-0.287	0.000	0.000	0.000	0.000
69	B	91	GLN	0	0.121	0.072	20.828	0.007	0.007	0.000	0.000	0.000	0.000
70	B	92	VAL	0	0.012	0.022	22.093	-0.007	-0.007	0.000	0.000	0.000	0.000
71	B	93	ILE	0	-0.009	-0.006	16.410	0.003	0.003	0.000	0.000	0.000	0.000
72	B	94	ASP	-1	-0.891	-0.954	20.006	0.268	0.268	0.000	0.000	0.000	0.000
73	B	95	ASP	-1	-0.845	-0.928	22.219	0.129	0.129	0.000	0.000	0.000	0.000
74	B	96	SER	0	-0.048	-0.029	20.560	-0.006	-0.006	0.000	0.000	0.000	0.000
75	B	97	ILE	0	-0.030	-0.029	17.786	-0.005	-0.005	0.000	0.000	0.000	0.000
76	B	98	ILE	0	-0.023	-0.003	21.343	-0.015	-0.015	0.000	0.000	0.000	0.000
77	B	99	LEU	0	-0.020	-0.006	24.632	-0.014	-0.014	0.000	0.000	0.000	0.000
78	B	100	LEU	0	-0.076	-0.017	19.139	-0.013	-0.013	0.000	0.000	0.000	0.000
79	B	101	GLY	0	-0.011	-0.008	23.802	-0.015	-0.015	0.000	0.000	0.000	0.000
80	B	102	ASN	0	-0.040	-0.022	25.839	0.010	0.010	0.000	0.000	0.000	0.000
81	B	103	LYS	1	0.954	0.988	22.241	-0.088	-0.088	0.000	0.000	0.000	0.000
82	B	104	GLN	0	-0.004	0.006	19.987	0.020	0.020	0.000	0.000	0.000	0.000
83	B	105	ASN	0	-0.011	-0.013	15.607	-0.024	-0.024	0.000	0.000	0.000	0.000
84	B	106	TYR	0	0.023	0.036	15.026	-0.022	-0.022	0.000	0.000	0.000	0.000
85	B	107	VAL	0	0.015	0.003	9.520	0.048	0.048	0.000	0.000	0.000	0.000
86	B	108	GLN	0	-0.014	-0.030	12.448	0.137	0.137	0.000	0.000	0.000	0.000
87	B	109	GLN	0	0.005	-0.018	14.658	-0.021	-0.021	0.000	0.000	0.000	0.000
88	B	110	ILE	0	-0.046	-0.015	10.397	-0.026	-0.026	0.000	0.000	0.000	0.000
89	B	111	GLY	0	0.006	-0.002	14.042	0.059	0.059	0.000	0.000	0.000	0.000
90	B	112	THR	0	-0.005	0.005	16.005	-0.011	-0.011	0.000	0.000	0.000	0.000
91	B	113	THR	0	-0.008	0.004	18.715	-0.031	-0.031	0.000	0.000	0.000	0.000
92	B	114	THR	0	-0.010	-0.019	22.469	0.010	0.010	0.000	0.000	0.000	0.000
93	B	115	ILE	0	-0.005	0.000	24.843	-0.014	-0.014	0.000	0.000	0.000	0.000
94	B	116	GLY	0	-0.005	-0.002	28.667	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	117	PHE	0	0.003	-0.008	28.524	0.005	0.005	0.000	0.000	0.000	0.000
96	B	118	TYR	0	-0.009	0.006	27.438	0.001	0.001	0.000	0.000	0.000	0.000
97	B	119	VAL	0	-0.005	-0.006	20.840	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	120	GLU	-1	-0.956	-0.972	22.779	0.206	0.206	0.000	0.000	0.000	0.000
99	B	121	TYR	0	0.050	0.019	17.826	0.011	0.011	0.000	0.000	0.000	0.000
100	B	122	GLU	-1	-0.892	-0.941	18.951	0.360	0.360	0.000	0.000	0.000	0.000
101	B	123	ASN	0	-0.046	-0.029	19.312	0.021	0.021	0.000	0.000	0.000	0.000
102	B	124	ILE	0	-0.023	-0.011	15.947	-0.014	-0.014	0.000	0.000	0.000	0.000
103	B	125	ASN	0	-0.065	-0.035	14.414	0.037	0.037	0.000	0.000	0.000	0.000
104	B	126	LEU	0	-0.024	0.028	12.458	0.104	0.104	0.000	0.000	0.000	0.000
105	B	127	SER	0	0.005	-0.010	13.860	-0.085	-0.085	0.000	0.000	0.000	0.000
106	B	128	ARG	1	0.927	0.963	7.870	-1.087	-1.087	0.000	0.000	0.000	0.000
107	B	129	GLN	0	0.081	0.033	9.218	0.029	0.029	0.000	0.000	0.000	0.000
108	B	130	THR	0	0.020	0.006	7.414	-0.040	-0.040	0.000	0.000	0.000	0.000
109	B	131	LEU	0	0.030	0.033	10.314	-0.095	-0.095	0.000	0.000	0.000	0.000
110	B	132	TYR	0	0.011	-0.014	13.653	-0.063	-0.063	0.000	0.000	0.000	0.000
111	B	133	SER	0	-0.021	-0.020	12.703	-0.065	-0.065	0.000	0.000	0.000	0.000
112	B	134	SER	0	0.016	-0.008	14.837	-0.014	-0.014	0.000	0.000	0.000	0.000
113	B	135	ASN	0	0.048	0.028	12.624	-0.055	-0.055	0.000	0.000	0.000	0.000
114	B	136	PHE	0	0.059	0.018	11.356	-0.019	-0.019	0.000	0.000	0.000	0.000
115	B	137	ARG	1	0.911	0.970	16.331	-0.261	-0.261	0.000	0.000	0.000	0.000
116	B	138	ASN	0	-0.003	0.000	19.483	-0.020	-0.020	0.000	0.000	0.000	0.000
117	B	139	LEU	0	-0.005	0.012	16.376	-0.013	-0.013	0.000	0.000	0.000	0.000
118	B	140	LEU	0	-0.007	0.003	20.002	-0.014	-0.014	0.000	0.000	0.000	0.000
119	B	141	ASN	0	-0.069	-0.044	21.983	-0.013	-0.013	0.000	0.000	0.000	0.000
120	B	142	ILE	0	-0.017	0.006	22.625	-0.010	-0.010	0.000	0.000	0.000	0.000
121	B	143	PHE	0	0.008	0.002	19.410	-0.010	-0.010	0.000	0.000	0.000	0.000
122	B	144	GLY	0	0.072	0.053	24.650	-0.012	-0.012	0.000	0.000	0.000	0.000
123	B	145	GLU	-1	-0.867	-0.955	25.449	0.135	0.135	0.000	0.000	0.000	0.000
124	B	146	GLU	-1	-0.878	-0.932	25.452	0.088	0.088	0.000	0.000	0.000	0.000
125	B	147	ASP	-1	-0.797	-0.892	24.930	0.079	0.079	0.000	0.000	0.000	0.000
126	B	148	PHE	0	-0.009	-0.017	17.468	0.012	0.012	0.000	0.000	0.000	0.000
127	B	149	LYS	1	0.807	0.882	21.132	-0.111	-0.111	0.000	0.000	0.000	0.000
128	B	150	TYR	0	-0.005	0.001	22.318	0.012	0.012	0.000	0.000	0.000	0.000
129	B	151	PHE	0	0.052	0.036	16.115	0.005	0.005	0.000	0.000	0.000	0.000
130	B	152	LEU	0	-0.053	-0.035	15.768	0.010	0.010	0.000	0.000	0.000	0.000
131	B	153	ILE	0	-0.058	-0.027	17.525	0.019	0.019	0.000	0.000	0.000	0.000
132	B	154	ASP	-1	-0.823	-0.890	19.976	0.053	0.053	0.000	0.000	0.000	0.000
133	B	155	PHE	0	-0.047	-0.027	16.798	-0.031	-0.031	0.000	0.000	0.000	0.000
134	B	156	LEU	0	-0.072	-0.008	12.403	0.038	0.038	0.000	0.000	0.000	0.000
135	B	157	VAL	0	0.012	0.003	11.785	-0.038	-0.038	0.000	0.000	0.000	0.000
136	B	158	PHE	0	0.014	-0.010	7.224	0.129	0.129	0.000	0.000	0.000	0.000
137	B	159	THR	0	0.023	0.006	7.421	-0.105	-0.105	0.000	0.000	0.000	0.000
138	B	160	LYS	1	0.812	0.893	5.642	0.082	0.082	0.000	0.000	0.000	0.000
139	B	161	VAL	0	-0.032	-0.014	2.423	-1.031	-0.050	0.564	-0.307	-1.238	0.001
140	B	162	GLU	-1	-0.906	-0.950	2.653	-2.834	-0.500	0.786	-1.246	-1.874	-0.011
141	B	163	GLN	0	-0.033	-0.042	4.799	-0.053	0.009	-0.001	-0.002	-0.059	0.000
142	B	164	ASN	0	-0.049	-0.034	6.155	-0.116	-0.116	0.000	0.000	0.000	0.000
143	B	165	GLY	0	0.059	0.041	2.322	-0.986	-0.596	1.205	-0.809	-0.787	0.001
144	B	166	TYR	0	-0.066	-0.067	3.067	0.382	0.757	0.184	0.644	-1.202	-0.002
145	B	167	LEU	0	0.025	0.006	2.438	-4.555	-1.462	4.004	-2.678	-4.419	-0.023
146	B	168	GLN	0	-0.029	-0.024	4.096	-0.638	-0.491	0.004	-0.053	-0.098	0.000
147	B	169	VAL	0	-0.078	-0.055	7.237	0.400	0.400	0.000	0.000	0.000	0.000
148	B	170	ALA	0	0.023	0.013	9.485	-0.027	-0.027	0.000	0.000	0.000	0.000
149	B	171	GLY	0	0.128	0.080	12.624	-0.043	-0.043	0.000	0.000	0.000	0.000
150	B	172	VAL	0	-0.005	-0.001	14.259	0.058	0.058	0.000	0.000	0.000	0.000
151	B	173	CYS	0	-0.032	-0.018	11.031	0.017	0.017	0.000	0.000	0.000	0.000
152	B	174	LEU	0	0.037	0.001	9.111	-0.053	-0.053	0.000	0.000	0.000	0.000
153	B	175	ASN	0	-0.043	-0.025	10.448	-0.099	-0.099	0.000	0.000	0.000	0.000
154	B	176	GLN	0	-0.032	-0.006	12.036	-0.018	-0.018	0.000	0.000	0.000	0.000
155	B	177	TYR	0	-0.108	-0.069	14.891	-0.009	-0.009	0.000	0.000	0.000	0.000
156	B	186	LYS	1	0.977	0.977	38.614	0.036	0.036	0.000	0.000	0.000	0.000
157	B	187	TRP	0	0.011	-0.003	39.650	-0.004	-0.004	0.000	0.000	0.000	0.000
158	B	188	TYR	0	0.057	0.036	33.131	0.001	0.001	0.000	0.000	0.000	0.000
159	B	189	LYS	1	0.935	0.965	39.836	0.031	0.031	0.000	0.000	0.000	0.000
160	B	190	ASN	0	0.015	0.013	43.424	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	191	ASN	0	0.004	0.012	46.355	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:14:LEU)