FMO DATABASE

FMODB ID: 2JVRR

Calculation Name: 2RBB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2RBB

Chain ID: A

ChEMBL ID:

UniProt ID: B2TEV0

Base Structure: X-ray

Registration Date: 2023-09-20

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	129
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1098611.154669
FMO2-HF: Nuclear repulsion	1047437.837384
FMO2-HF: Total energy	-51173.317285
FMO2-MP2: Total energy	-51323.293355

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(A:32:ASN)

Summations of interaction energy for fragment #1(A:32:ASN)

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.
-13.36	-9.083	0.534	-2.085	-2.726	-0.009

Interaction energy analysis for fragmet #1(A:32:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.011

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	34	ALA	0	-0.010	-0.010	2.515	-0.971	1.471	0.184	-1.109	-1.516	0.001
4	A	35	ASP	-1	-0.907	-0.950	2.876	-14.526	-12.786	0.351	-0.970	-1.121	-0.010
5	A	36	LEU	0	-0.033	0.005	4.902	2.003	2.098	-0.001	-0.006	-0.089	0.000
6	A	37	SER	0	0.044	0.016	7.683	0.340	0.340	0.000	0.000	0.000	0.000
7	A	38	TYR	0	0.029	-0.002	9.434	0.419	0.419	0.000	0.000	0.000	0.000
8	A	39	VAL	0	-0.025	0.011	12.723	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	40	ASN	0	-0.014	-0.022	14.830	0.025	0.025	0.000	0.000	0.000	0.000
10	A	41	ILE	0	-0.008	-0.001	18.198	0.033	0.033	0.000	0.000	0.000	0.000
11	A	42	PHE	0	-0.033	-0.005	21.565	0.000	0.000	0.000	0.000	0.000	0.000
12	A	43	THR	0	0.021	-0.008	24.663	0.010	0.010	0.000	0.000	0.000	0.000
13	A	44	ARG	1	0.864	0.926	27.300	0.404	0.404	0.000	0.000	0.000	0.000
14	A	45	ASP	-1	-0.846	-0.920	30.265	-0.422	-0.422	0.000	0.000	0.000	0.000
15	A	46	ILE	0	0.006	0.003	26.006	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	47	VAL	0	-0.040	-0.012	26.974	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	48	ALA	0	0.004	0.001	29.220	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	49	MET	0	-0.030	0.002	25.054	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	50	SER	0	0.011	0.004	24.429	-0.051	-0.051	0.000	0.000	0.000	0.000
20	A	51	ALA	0	0.014	0.001	25.445	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	52	PHE	0	-0.015	-0.003	26.070	0.013	0.013	0.000	0.000	0.000	0.000
22	A	53	TYR	0	-0.029	-0.052	22.293	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	54	GLN	0	-0.016	0.002	24.116	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	55	GLN	0	-0.008	0.012	25.261	0.005	0.005	0.000	0.000	0.000	0.000
25	A	56	VAL	0	-0.078	-0.035	25.826	0.028	0.028	0.000	0.000	0.000	0.000
26	A	57	PHE	0	-0.035	-0.036	21.828	0.015	0.015	0.000	0.000	0.000	0.000
27	A	58	GLY	0	-0.005	0.009	23.097	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	59	PHE	0	-0.045	-0.024	18.591	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	60	GLN	0	0.044	0.021	20.450	0.069	0.069	0.000	0.000	0.000	0.000
30	A	61	GLU	-1	-0.881	-0.956	20.290	-0.771	-0.771	0.000	0.000	0.000	0.000
31	A	62	ILE	0	-0.044	-0.012	16.046	0.012	0.012	0.000	0.000	0.000	0.000
32	A	63	GLU	-1	-0.922	-0.979	20.289	-0.568	-0.568	0.000	0.000	0.000	0.000
33	A	64	SER	0	-0.058	-0.032	18.848	0.017	0.017	0.000	0.000	0.000	0.000
34	A	65	ILE	0	-0.020	-0.001	16.556	0.011	0.011	0.000	0.000	0.000	0.000
35	A	66	ARG	1	0.924	0.982	20.441	0.553	0.553	0.000	0.000	0.000	0.000
36	A	67	SER	0	0.001	-0.003	23.834	0.048	0.048	0.000	0.000	0.000	0.000
37	A	68	PRO	0	-0.026	-0.035	25.923	0.000	0.000	0.000	0.000	0.000	0.000
38	A	69	ILE	0	0.013	0.013	25.374	0.019	0.019	0.000	0.000	0.000	0.000
39	A	70	PHE	0	0.015	0.021	18.010	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	71	ARG	1	0.905	0.961	22.895	0.653	0.653	0.000	0.000	0.000	0.000
41	A	72	GLY	0	0.060	0.033	19.008	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	73	LEU	0	-0.030	-0.006	18.557	0.073	0.073	0.000	0.000	0.000	0.000
43	A	74	ASP	-1	-0.857	-0.942	14.979	-1.726	-1.726	0.000	0.000	0.000	0.000
44	A	75	THR	0	-0.043	-0.045	13.579	0.082	0.082	0.000	0.000	0.000	0.000
45	A	76	GLY	0	-0.001	0.014	13.386	0.101	0.101	0.000	0.000	0.000	0.000
46	A	77	LYS	1	0.871	0.917	9.535	1.989	1.989	0.000	0.000	0.000	0.000
47	A	78	SER	0	-0.007	0.000	8.719	-0.114	-0.114	0.000	0.000	0.000	0.000
48	A	79	CYS	0	-0.004	0.026	10.544	0.328	0.328	0.000	0.000	0.000	0.000
49	A	80	ILE	0	0.014	0.016	13.772	-0.047	-0.047	0.000	0.000	0.000	0.000
50	A	81	GLY	0	0.033	0.008	16.862	0.058	0.058	0.000	0.000	0.000	0.000
51	A	82	PHE	0	-0.015	-0.006	18.874	0.030	0.030	0.000	0.000	0.000	0.000
52	A	83	ASN	0	0.025	-0.010	21.146	0.052	0.052	0.000	0.000	0.000	0.000
53	A	84	ALA	0	0.039	0.033	24.064	0.028	0.028	0.000	0.000	0.000	0.000
54	A	85	HIS	0	0.014	-0.023	27.267	0.004	0.004	0.000	0.000	0.000	0.000
55	A	86	GLU	-1	-0.881	-0.935	29.238	-0.433	-0.433	0.000	0.000	0.000	0.000
56	A	87	ALA	0	-0.038	-0.024	24.182	0.003	0.003	0.000	0.000	0.000	0.000
57	A	88	TYR	0	0.001	-0.005	25.459	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	89	GLU	-1	-0.913	-0.956	27.185	-0.358	-0.358	0.000	0.000	0.000	0.000
59	A	90	LEU	0	-0.019	0.003	25.604	0.005	0.005	0.000	0.000	0.000	0.000
60	A	91	MET	0	-0.057	-0.022	21.077	-0.047	-0.047	0.000	0.000	0.000	0.000
61	A	92	GLN	0	-0.011	0.002	24.381	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	93	LEU	0	-0.034	-0.032	22.288	0.010	0.010	0.000	0.000	0.000	0.000
63	A	94	ALA	0	0.052	0.032	26.903	0.003	0.003	0.000	0.000	0.000	0.000
64	A	95	GLN	0	-0.045	-0.025	29.127	0.023	0.023	0.000	0.000	0.000	0.000
65	A	96	PHE	0	-0.060	-0.035	25.726	0.014	0.014	0.000	0.000	0.000	0.000
66	A	97	SER	0	-0.028	-0.010	28.985	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	98	GLU	-1	-0.956	-0.958	30.705	-0.287	-0.287	0.000	0.000	0.000	0.000
68	A	99	THR	0	-0.031	-0.016	28.187	0.008	0.008	0.000	0.000	0.000	0.000
69	A	100	SER	0	-0.030	-0.021	30.850	0.025	0.025	0.000	0.000	0.000	0.000
70	A	101	GLY	0	-0.017	-0.001	30.676	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	102	ILE	0	0.018	0.011	25.800	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	103	LYS	1	0.950	0.963	23.150	0.534	0.534	0.000	0.000	0.000	0.000
73	A	104	PHE	0	-0.011	-0.005	19.546	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	105	LEU	0	-0.003	0.001	19.647	0.063	0.063	0.000	0.000	0.000	0.000
75	A	106	LEU	0	0.019	0.028	17.052	-0.092	-0.092	0.000	0.000	0.000	0.000
76	A	107	ASN	0	0.020	0.008	17.601	0.213	0.213	0.000	0.000	0.000	0.000
77	A	108	PHE	0	0.017	0.015	17.386	-0.117	-0.117	0.000	0.000	0.000	0.000
78	A	109	ASP	-1	-0.836	-0.912	17.287	-0.700	-0.700	0.000	0.000	0.000	0.000
79	A	110	VAL	0	-0.034	-0.021	19.735	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	111	ASP	-1	-0.843	-0.936	22.362	-0.385	-0.385	0.000	0.000	0.000	0.000
81	A	112	THR	0	-0.018	-0.005	23.317	0.042	0.042	0.000	0.000	0.000	0.000
82	A	113	LYS	1	0.983	0.983	26.638	0.199	0.199	0.000	0.000	0.000	0.000
83	A	114	GLU	-1	-0.856	-0.945	28.822	-0.254	-0.254	0.000	0.000	0.000	0.000
84	A	115	ALA	0	-0.027	-0.007	26.631	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	116	VAL	0	-0.008	0.000	25.935	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	117	ASP	-1	-0.860	-0.912	28.360	-0.277	-0.277	0.000	0.000	0.000	0.000
87	A	118	LYS	1	0.894	0.938	31.103	0.286	0.286	0.000	0.000	0.000	0.000
88	A	119	LEU	0	0.021	0.018	25.373	0.007	0.007	0.000	0.000	0.000	0.000
89	A	120	VAL	0	0.012	0.012	29.747	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	121	PRO	0	-0.016	-0.011	31.275	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	122	VAL	0	0.009	0.016	30.358	0.005	0.005	0.000	0.000	0.000	0.000
92	A	123	ALA	0	0.039	0.015	28.800	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	124	ILE	0	-0.030	-0.026	30.576	0.001	0.001	0.000	0.000	0.000	0.000
94	A	125	ALA	0	-0.039	-0.009	33.761	0.008	0.008	0.000	0.000	0.000	0.000
95	A	126	ALA	0	-0.036	-0.010	31.058	0.008	0.008	0.000	0.000	0.000	0.000
96	A	127	GLY	0	0.006	-0.001	32.677	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	128	ALA	0	-0.046	-0.006	30.089	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	129	THR	0	-0.039	-0.023	31.578	0.036	0.036	0.000	0.000	0.000	0.000
99	A	130	LEU	0	-0.007	-0.007	31.835	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	131	ILE	0	-0.038	-0.013	30.856	0.019	0.019	0.000	0.000	0.000	0.000
101	A	132	LYS	1	0.871	0.935	30.864	0.286	0.286	0.000	0.000	0.000	0.000
102	A	133	ALA	0	0.032	0.017	31.497	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	134	PRO	0	0.021	0.004	30.624	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	135	TYR	0	-0.051	-0.016	28.090	0.035	0.035	0.000	0.000	0.000	0.000
105	A	136	GLU	-1	-0.862	-0.939	28.788	-0.209	-0.209	0.000	0.000	0.000	0.000
106	A	137	THR	0	-0.060	-0.024	24.893	0.026	0.026	0.000	0.000	0.000	0.000
107	A	138	TYR	0	0.058	0.010	24.180	0.006	0.006	0.000	0.000	0.000	0.000
108	A	139	TYR	0	-0.039	-0.017	22.408	0.015	0.015	0.000	0.000	0.000	0.000
109	A	140	HIS	1	0.846	0.921	23.817	0.148	0.148	0.000	0.000	0.000	0.000
110	A	141	TRP	0	0.016	0.025	17.328	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	142	TYR	0	-0.049	-0.050	24.648	0.030	0.030	0.000	0.000	0.000	0.000
112	A	143	GLN	0	-0.004	-0.025	23.436	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	144	ALA	0	0.032	0.031	26.791	0.039	0.039	0.000	0.000	0.000	0.000
114	A	145	VAL	0	-0.031	-0.022	26.718	-0.042	-0.042	0.000	0.000	0.000	0.000
115	A	146	LEU	0	0.013	-0.002	27.286	0.043	0.043	0.000	0.000	0.000	0.000
116	A	147	LEU	0	-0.022	-0.004	27.502	-0.025	-0.025	0.000	0.000	0.000	0.000
117	A	148	ASP	-1	-0.709	-0.831	25.581	-0.577	-0.577	0.000	0.000	0.000	0.000
118	A	149	PRO	0	0.031	-0.002	28.331	0.023	0.023	0.000	0.000	0.000	0.000
119	A	150	GLU	-1	-0.852	-0.931	28.444	-0.483	-0.483	0.000	0.000	0.000	0.000
120	A	151	ARG	1	0.876	0.938	29.519	0.353	0.353	0.000	0.000	0.000	0.000
121	A	152	ASN	0	0.020	0.018	24.335	0.006	0.006	0.000	0.000	0.000	0.000
122	A	153	VAL	0	-0.022	-0.013	24.606	0.017	0.017	0.000	0.000	0.000	0.000
123	A	154	PHE	0	0.021	0.010	22.445	-0.067	-0.067	0.000	0.000	0.000	0.000
124	A	155	ARG	1	0.824	0.903	20.426	0.646	0.646	0.000	0.000	0.000	0.000
125	A	156	ILE	0	0.035	0.037	22.441	-0.061	-0.061	0.000	0.000	0.000	0.000
126	A	157	ASN	0	0.016	-0.037	20.504	0.115	0.115	0.000	0.000	0.000	0.000
127	A	158	ASN	0	-0.005	0.017	22.481	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	159	VAL	0	-0.036	0.001	18.673	0.032	0.032	0.000	0.000	0.000	0.000
129	A	160	LEU	0	0.008	0.009	22.004	0.022	0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:ASN)