FMO DATABASE

FMODB ID: 2J12R

Calculation Name: 2RBH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2RBH

Chain ID: A

ChEMBL ID:

UniProt ID: O75223

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:

Apendix: None

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	169
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1781366.075935
FMO2-HF: Nuclear repulsion	1714067.389388
FMO2-HF: Total energy	-67298.686548
FMO2-MP2: Total energy	-67493.569887

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:14:GLU)

Summations of interaction energy for fragment #1(A:14:GLU)

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.
-221.234	-231.153	56.538	-26.361	-20.256	0.239

Interaction energy analysis for fragmet #1(A:14:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.757 / q_NPA : -0.857

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	16	SER	0	-0.079	-0.050	1.731	-44.793	-53.907	31.021	-12.990	-8.917	0.109
4	A	17	PHE	0	-0.067	-0.043	2.670	-3.350	-1.753	0.774	-0.368	-2.003	-0.012
5	A	18	LEU	0	0.019	0.019	5.178	-0.319	-0.182	-0.001	-0.002	-0.132	0.000
6	A	19	TYR	0	0.012	0.008	8.221	-2.416	-2.416	0.000	0.000	0.000	0.000
7	A	20	PHE	0	0.040	0.028	11.631	-0.178	-0.178	0.000	0.000	0.000	0.000
8	A	21	ALA	0	-0.032	0.005	14.876	-0.947	-0.947	0.000	0.000	0.000	0.000
9	A	22	TYR	0	0.041	-0.027	17.873	-0.469	-0.469	0.000	0.000	0.000	0.000
10	A	23	GLY	0	0.061	0.033	21.349	-0.756	-0.756	0.000	0.000	0.000	0.000
11	A	24	SER	0	0.007	-0.012	23.148	0.371	0.371	0.000	0.000	0.000	0.000
12	A	25	ASN	0	-0.019	-0.023	18.427	-0.641	-0.641	0.000	0.000	0.000	0.000
13	A	26	LEU	0	0.006	0.019	18.949	0.984	0.984	0.000	0.000	0.000	0.000
14	A	27	LEU	0	-0.013	0.005	20.937	0.053	0.053	0.000	0.000	0.000	0.000
15	A	28	THR	0	-0.023	-0.041	18.339	0.726	0.726	0.000	0.000	0.000	0.000
16	A	29	GLU	-1	-0.790	-0.900	20.176	12.446	12.446	0.000	0.000	0.000	0.000
17	A	30	ARG	1	0.860	0.939	22.771	-13.128	-13.128	0.000	0.000	0.000	0.000
18	A	31	ILE	0	0.002	0.003	15.177	0.047	0.047	0.000	0.000	0.000	0.000
19	A	32	HIS	0	-0.017	-0.031	15.661	-0.427	-0.427	0.000	0.000	0.000	0.000
20	A	33	LEU	0	-0.038	-0.008	19.012	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	34	ARG	1	0.912	0.956	18.920	-15.710	-15.710	0.000	0.000	0.000	0.000
22	A	35	ASN	0	-0.080	-0.037	14.502	1.207	1.207	0.000	0.000	0.000	0.000
23	A	36	PRO	0	0.064	0.033	15.632	0.972	0.972	0.000	0.000	0.000	0.000
24	A	37	SER	0	-0.032	-0.010	11.842	0.109	0.109	0.000	0.000	0.000	0.000
25	A	38	ALA	0	-0.037	-0.007	11.563	2.599	2.599	0.000	0.000	0.000	0.000
26	A	39	ALA	0	0.034	0.020	10.161	-1.854	-1.854	0.000	0.000	0.000	0.000
27	A	40	PHE	0	0.022	0.017	11.264	2.147	2.147	0.000	0.000	0.000	0.000
28	A	41	PHE	0	-0.049	-0.030	7.124	2.614	2.614	0.000	0.000	0.000	0.000
29	A	42	CYS	0	-0.019	-0.005	11.287	-0.333	-0.333	0.000	0.000	0.000	0.000
30	A	43	VAL	0	0.039	0.040	14.217	0.241	0.241	0.000	0.000	0.000	0.000
31	A	44	ALA	0	-0.031	-0.028	15.456	0.403	0.403	0.000	0.000	0.000	0.000
32	A	45	ARG	1	0.819	0.886	17.607	-13.224	-13.224	0.000	0.000	0.000	0.000
33	A	46	LEU	0	0.010	-0.003	18.651	0.658	0.658	0.000	0.000	0.000	0.000
34	A	47	GLN	0	-0.005	-0.010	20.884	-0.752	-0.752	0.000	0.000	0.000	0.000
35	A	48	ASP	-1	-0.797	-0.890	23.581	12.116	12.116	0.000	0.000	0.000	0.000
36	A	49	PHE	0	0.017	0.003	21.587	0.073	0.073	0.000	0.000	0.000	0.000
37	A	50	LYS	1	0.890	0.951	25.630	-10.125	-10.125	0.000	0.000	0.000	0.000
38	A	51	LEU	0	-0.024	-0.015	25.501	0.224	0.224	0.000	0.000	0.000	0.000
39	A	52	ASP	-1	-0.806	-0.873	27.750	9.591	9.591	0.000	0.000	0.000	0.000
40	A	53	PHE	0	-0.029	-0.035	28.797	0.504	0.504	0.000	0.000	0.000	0.000
41	A	54	GLY	0	0.061	0.028	30.551	-0.359	-0.359	0.000	0.000	0.000	0.000
42	A	55	ASN	0	0.029	0.028	31.238	0.441	0.441	0.000	0.000	0.000	0.000
43	A	56	SER	0	0.048	-0.006	27.506	-0.251	-0.251	0.000	0.000	0.000	0.000
44	A	57	GLN	0	-0.056	-0.054	28.571	-0.542	-0.542	0.000	0.000	0.000	0.000
45	A	58	GLY	0	0.048	0.035	32.572	-0.242	-0.242	0.000	0.000	0.000	0.000
46	A	59	LYS	1	0.822	0.933	32.488	-9.543	-9.543	0.000	0.000	0.000	0.000
47	A	60	THR	0	0.017	0.006	33.279	0.189	0.189	0.000	0.000	0.000	0.000
48	A	61	SER	0	-0.006	0.000	29.669	-0.060	-0.060	0.000	0.000	0.000	0.000
49	A	62	GLN	0	0.038	-0.002	32.234	-0.310	-0.310	0.000	0.000	0.000	0.000
50	A	63	THR	0	-0.054	-0.014	28.490	-0.065	-0.065	0.000	0.000	0.000	0.000
51	A	64	TRP	0	0.022	-0.007	26.429	-0.094	-0.094	0.000	0.000	0.000	0.000
52	A	65	HIS	0	0.019	0.035	32.366	-0.218	-0.218	0.000	0.000	0.000	0.000
53	A	66	GLY	0	0.041	0.005	34.168	-0.296	-0.296	0.000	0.000	0.000	0.000
54	A	67	GLY	0	-0.036	0.005	32.755	0.215	0.215	0.000	0.000	0.000	0.000
55	A	68	ILE	0	-0.032	-0.040	26.753	0.128	0.128	0.000	0.000	0.000	0.000
56	A	69	ALA	0	0.024	0.005	24.881	-0.118	-0.118	0.000	0.000	0.000	0.000
57	A	70	THR	0	0.022	0.035	24.636	0.627	0.627	0.000	0.000	0.000	0.000
58	A	71	ILE	0	-0.002	-0.002	20.476	-0.142	-0.142	0.000	0.000	0.000	0.000
59	A	72	PHE	0	0.014	0.007	25.089	0.111	0.111	0.000	0.000	0.000	0.000
60	A	73	GLN	0	-0.004	0.003	23.812	-0.232	-0.232	0.000	0.000	0.000	0.000
61	A	74	SER	0	-0.023	-0.033	26.775	-0.598	-0.598	0.000	0.000	0.000	0.000
62	A	75	PRO	0	-0.014	-0.015	29.330	0.156	0.156	0.000	0.000	0.000	0.000
63	A	76	GLY	0	-0.022	-0.001	29.660	-0.379	-0.379	0.000	0.000	0.000	0.000
64	A	77	ASP	-1	-0.855	-0.924	29.073	10.492	10.492	0.000	0.000	0.000	0.000
65	A	78	GLU	-1	-0.851	-0.898	25.294	12.171	12.171	0.000	0.000	0.000	0.000
66	A	79	VAL	0	-0.028	-0.012	22.232	-0.337	-0.337	0.000	0.000	0.000	0.000
67	A	80	TRP	0	-0.031	-0.027	20.706	0.913	0.913	0.000	0.000	0.000	0.000
68	A	81	GLY	0	-0.009	-0.019	19.401	-0.451	-0.451	0.000	0.000	0.000	0.000
69	A	82	VAL	0	-0.031	-0.001	15.337	0.073	0.073	0.000	0.000	0.000	0.000
70	A	83	VAL	0	-0.010	-0.003	10.396	0.498	0.498	0.000	0.000	0.000	0.000
71	A	84	TRP	0	0.017	0.003	11.708	0.761	0.761	0.000	0.000	0.000	0.000
72	A	85	LYS	1	0.852	0.916	1.832	-114.922	-112.384	8.593	-6.547	-4.584	0.094
73	A	86	MET	0	-0.021	-0.006	7.484	-4.131	-4.131	0.000	0.000	0.000	0.000
74	A	87	ASN	0	0.075	0.027	5.834	6.928	6.928	0.000	0.000	0.000	0.000
75	A	88	LYS	1	0.892	0.897	1.871	-76.528	-81.605	16.151	-6.454	-4.620	0.048
76	A	89	SER	0	0.008	0.012	6.274	-2.655	-2.655	0.000	0.000	0.000	0.000
77	A	90	ASN	0	-0.063	-0.037	9.289	-2.938	-2.938	0.000	0.000	0.000	0.000
78	A	91	LEU	0	-0.031	-0.003	7.820	-1.613	-1.613	0.000	0.000	0.000	0.000
79	A	92	ASN	0	0.055	0.015	10.865	-0.885	-0.885	0.000	0.000	0.000	0.000
80	A	93	SER	0	0.037	0.023	13.887	-1.614	-1.614	0.000	0.000	0.000	0.000
81	A	94	LEU	0	0.002	0.005	12.829	-1.036	-1.036	0.000	0.000	0.000	0.000
82	A	95	ASP	-1	-0.752	-0.852	14.505	19.244	19.244	0.000	0.000	0.000	0.000
83	A	96	GLU	-1	-0.901	-0.946	16.565	12.910	12.910	0.000	0.000	0.000	0.000
84	A	97	GLN	0	-0.090	-0.047	16.837	-1.065	-1.065	0.000	0.000	0.000	0.000
85	A	98	ALA	0	-0.007	0.012	18.892	-0.643	-0.643	0.000	0.000	0.000	0.000
86	A	99	GLY	0	0.077	0.036	20.691	-0.537	-0.537	0.000	0.000	0.000	0.000
87	A	100	VAL	0	-0.009	-0.008	17.955	-0.490	-0.490	0.000	0.000	0.000	0.000
88	A	101	LYS	1	0.848	0.902	19.647	-14.461	-14.461	0.000	0.000	0.000	0.000
89	A	102	SER	0	-0.042	-0.009	23.198	-0.377	-0.377	0.000	0.000	0.000	0.000
90	A	103	GLY	0	-0.006	0.003	24.962	-0.453	-0.453	0.000	0.000	0.000	0.000
91	A	104	MET	0	-0.079	-0.004	24.692	-0.249	-0.249	0.000	0.000	0.000	0.000
92	A	105	TYR	0	0.002	-0.025	21.387	-0.157	-0.157	0.000	0.000	0.000	0.000
93	A	106	VAL	0	-0.015	0.000	20.117	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	107	VAL	0	-0.007	-0.012	14.000	0.301	0.301	0.000	0.000	0.000	0.000
95	A	108	ILE	0	-0.032	-0.015	16.493	-0.489	-0.489	0.000	0.000	0.000	0.000
96	A	109	GLU	-1	-0.948	-0.984	12.065	24.544	24.544	0.000	0.000	0.000	0.000
97	A	110	VAL	0	-0.018	-0.005	13.993	-1.449	-1.449	0.000	0.000	0.000	0.000
98	A	111	LYS	1	0.844	0.897	12.993	-19.791	-19.791	0.000	0.000	0.000	0.000
99	A	112	VAL	0	0.003	-0.001	14.140	-1.197	-1.197	0.000	0.000	0.000	0.000
100	A	113	ALA	0	0.021	0.014	15.642	0.952	0.952	0.000	0.000	0.000	0.000
101	A	114	THR	0	-0.007	-0.033	14.370	-0.654	-0.654	0.000	0.000	0.000	0.000
102	A	115	GLN	0	0.003	-0.005	17.259	-0.377	-0.377	0.000	0.000	0.000	0.000
103	A	116	GLU	-1	-0.874	-0.909	15.983	18.279	18.279	0.000	0.000	0.000	0.000
104	A	117	GLY	0	-0.019	-0.011	19.587	-0.274	-0.274	0.000	0.000	0.000	0.000
105	A	118	LYS	1	0.922	0.975	10.107	-27.220	-27.220	0.000	0.000	0.000	0.000
106	A	119	GLU	-1	-0.832	-0.904	13.395	21.696	21.696	0.000	0.000	0.000	0.000
107	A	120	ILE	0	-0.031	-0.027	9.534	2.320	2.320	0.000	0.000	0.000	0.000
108	A	121	THR	0	-0.005	0.018	9.478	-1.989	-1.989	0.000	0.000	0.000	0.000
109	A	122	CYS	0	-0.062	-0.022	9.263	3.762	3.762	0.000	0.000	0.000	0.000
110	A	123	ARG	1	0.880	0.926	10.327	-24.768	-24.768	0.000	0.000	0.000	0.000
111	A	124	SER	0	-0.005	-0.032	11.938	-0.285	-0.285	0.000	0.000	0.000	0.000
112	A	125	TYR	0	-0.015	-0.034	14.509	0.431	0.431	0.000	0.000	0.000	0.000
113	A	126	LEU	0	-0.008	0.037	18.844	-0.142	-0.142	0.000	0.000	0.000	0.000
114	A	127	MET	0	0.020	0.024	22.440	0.017	0.017	0.000	0.000	0.000	0.000
115	A	128	THR	0	-0.020	-0.015	24.541	-0.164	-0.164	0.000	0.000	0.000	0.000
116	A	129	ASN	0	-0.016	-0.022	27.252	-0.474	-0.474	0.000	0.000	0.000	0.000
117	A	130	TYR	0	-0.090	-0.069	29.162	0.196	0.196	0.000	0.000	0.000	0.000
118	A	131	GLU	-1	-0.880	-0.919	32.095	8.308	8.308	0.000	0.000	0.000	0.000
119	A	132	SER	0	-0.033	-0.014	34.068	0.090	0.090	0.000	0.000	0.000	0.000
120	A	133	ALA	0	0.012	-0.012	34.466	-0.313	-0.313	0.000	0.000	0.000	0.000
121	A	134	PRO	0	0.054	0.038	34.424	0.330	0.330	0.000	0.000	0.000	0.000
122	A	135	PRO	0	0.012	0.026	31.929	0.008	0.008	0.000	0.000	0.000	0.000
123	A	136	SER	0	0.010	0.004	33.895	-0.220	-0.220	0.000	0.000	0.000	0.000
124	A	137	PRO	0	0.046	0.008	34.552	0.301	0.301	0.000	0.000	0.000	0.000
125	A	138	GLN	0	-0.052	-0.037	33.419	0.244	0.244	0.000	0.000	0.000	0.000
126	A	139	TYR	0	0.027	0.017	25.756	0.410	0.410	0.000	0.000	0.000	0.000
127	A	140	LYS	1	0.849	0.914	29.700	-8.819	-8.819	0.000	0.000	0.000	0.000
128	A	141	LYS	1	0.921	0.971	30.711	-8.919	-8.919	0.000	0.000	0.000	0.000
129	A	142	ILE	0	0.013	0.012	26.071	0.280	0.280	0.000	0.000	0.000	0.000
130	A	143	ILE	0	0.007	0.008	25.733	0.442	0.442	0.000	0.000	0.000	0.000
131	A	144	CYS	0	-0.055	-0.025	26.331	0.208	0.208	0.000	0.000	0.000	0.000
132	A	145	MET	0	-0.037	-0.017	27.754	0.011	0.011	0.000	0.000	0.000	0.000
133	A	146	GLY	0	0.040	0.018	23.647	0.203	0.203	0.000	0.000	0.000	0.000
134	A	147	ALA	0	-0.010	-0.001	23.053	0.503	0.503	0.000	0.000	0.000	0.000
135	A	148	LYS	1	0.933	0.968	24.546	-10.549	-10.549	0.000	0.000	0.000	0.000
136	A	149	GLU	-1	-0.867	-0.913	22.263	14.568	14.568	0.000	0.000	0.000	0.000
137	A	150	ASN	0	-0.047	-0.037	19.247	0.709	0.709	0.000	0.000	0.000	0.000
138	A	151	GLY	0	-0.002	0.016	20.620	0.560	0.560	0.000	0.000	0.000	0.000
139	A	152	LEU	0	0.011	0.010	20.556	0.257	0.257	0.000	0.000	0.000	0.000
140	A	153	PRO	0	0.012	0.012	23.106	-0.603	-0.603	0.000	0.000	0.000	0.000
141	A	154	LEU	0	0.033	-0.001	26.255	-0.112	-0.112	0.000	0.000	0.000	0.000
142	A	155	GLU	-1	-0.888	-0.937	29.724	9.483	9.483	0.000	0.000	0.000	0.000
143	A	156	TYR	0	0.032	0.014	25.036	-0.200	-0.200	0.000	0.000	0.000	0.000
144	A	157	GLN	0	-0.030	-0.044	26.792	-0.387	-0.387	0.000	0.000	0.000	0.000
145	A	158	GLU	-1	-0.778	-0.862	29.559	9.147	9.147	0.000	0.000	0.000	0.000
146	A	159	LYS	1	0.919	0.974	29.257	-11.048	-11.048	0.000	0.000	0.000	0.000
147	A	160	LEU	0	-0.038	-0.018	26.305	-0.141	-0.141	0.000	0.000	0.000	0.000
148	A	161	LYS	1	0.804	0.861	30.997	-9.502	-9.502	0.000	0.000	0.000	0.000
149	A	162	ALA	0	0.002	0.018	33.989	-0.289	-0.289	0.000	0.000	0.000	0.000
150	A	163	ILE	0	-0.050	-0.001	30.600	-0.172	-0.172	0.000	0.000	0.000	0.000
151	A	164	GLU	-1	-0.901	-0.940	35.223	7.926	7.926	0.000	0.000	0.000	0.000
152	A	165	PRO	0	-0.085	-0.039	36.661	0.169	0.169	0.000	0.000	0.000	0.000
153	A	166	ASN	0	-0.020	-0.023	37.706	-0.241	-0.241	0.000	0.000	0.000	0.000
154	A	167	ASP	-1	-0.880	-0.950	39.751	7.555	7.555	0.000	0.000	0.000	0.000
155	A	168	TYR	0	-0.056	-0.027	38.514	-0.222	-0.222	0.000	0.000	0.000	0.000
156	A	169	THR	0	-0.019	-0.028	40.486	0.093	0.093	0.000	0.000	0.000	0.000
157	A	170	GLY	0	-0.007	0.015	41.811	-0.123	-0.123	0.000	0.000	0.000	0.000
158	A	171	LYS	1	0.857	0.904	38.428	-8.219	-8.219	0.000	0.000	0.000	0.000
159	A	172	VAL	0	-0.013	0.007	33.853	0.065	0.065	0.000	0.000	0.000	0.000
160	A	173	SER	0	0.007	-0.011	31.039	-0.183	-0.183	0.000	0.000	0.000	0.000
161	A	174	GLU	-1	-0.779	-0.888	33.945	8.674	8.674	0.000	0.000	0.000	0.000
162	A	175	GLU	-1	-0.864	-0.914	28.148	11.701	11.701	0.000	0.000	0.000	0.000
163	A	176	ILE	0	-0.015	-0.015	29.134	0.253	0.253	0.000	0.000	0.000	0.000
164	A	177	GLU	-1	-0.798	-0.914	31.049	9.017	9.017	0.000	0.000	0.000	0.000
165	A	178	ASP	-1	-0.894	-0.927	32.415	9.267	9.267	0.000	0.000	0.000	0.000
166	A	179	ILE	0	-0.073	-0.035	26.676	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	180	ILE	0	-0.038	-0.020	30.669	0.040	0.040	0.000	0.000	0.000	0.000
168	A	181	LYS	1	0.799	0.895	32.980	-9.119	-9.119	0.000	0.000	0.000	0.000
169	A	182	LYS	1	0.827	0.934	28.905	-11.380	-11.380	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:14:GLU)