FMO DATABASE

FMODB ID: 72RGK

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1778497.513028
FMO2-HF: Nuclear repulsion	1711199.862386
FMO2-HF: Total energy	-67297.650643
FMO2-MP2: Total energy	-67492.471275

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.
-128.826	-135.785	33.907	-15.576	-11.373	0.062

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 : -0.911 / q_NPA : -0.956

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	-0.029	0.000	1.791	-17.792	-13.458	4.456	-4.259	-4.531	0.022
4	A	17	PHE	0	-0.061	-0.036	2.789	1.511	3.312	0.726	-1.116	-1.411	-0.014
5	A	18	LEU	0	0.015	0.013	5.451	-0.707	-0.707	0.000	0.000	0.000	0.000
6	A	19	TYR	0	0.006	0.000	8.441	-1.911	-1.911	0.000	0.000	0.000	0.000
7	A	20	PHE	0	0.046	0.032	11.969	-0.163	-0.163	0.000	0.000	0.000	0.000
8	A	21	ALA	0	-0.032	0.002	15.098	-0.871	-0.871	0.000	0.000	0.000	0.000
9	A	22	TYR	0	0.034	-0.047	18.003	-0.415	-0.415	0.000	0.000	0.000	0.000
10	A	23	GLY	0	0.052	0.028	21.519	-0.702	-0.702	0.000	0.000	0.000	0.000
11	A	24	SER	0	-0.002	-0.015	23.224	0.374	0.374	0.000	0.000	0.000	0.000
12	A	25	ASN	0	-0.001	-0.012	18.396	-0.643	-0.643	0.000	0.000	0.000	0.000
13	A	26	LEU	0	0.005	0.016	18.969	0.899	0.899	0.000	0.000	0.000	0.000
14	A	27	LEU	0	0.000	0.011	21.004	0.080	0.080	0.000	0.000	0.000	0.000
15	A	28	THR	0	-0.007	-0.009	18.335	0.717	0.717	0.000	0.000	0.000	0.000
16	A	29	GLU	-1	-0.893	-0.957	20.173	12.218	12.218	0.000	0.000	0.000	0.000
17	A	30	ARG	1	0.912	0.974	22.534	-12.908	-12.908	0.000	0.000	0.000	0.000
18	A	31	ILE	0	-0.014	-0.006	15.387	0.014	0.014	0.000	0.000	0.000	0.000
19	A	32	HIS	0	-0.017	-0.032	15.711	-0.341	-0.341	0.000	0.000	0.000	0.000
20	A	33	LEU	0	-0.026	0.000	19.309	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	34	ARG	1	0.922	0.962	19.719	-14.578	-14.578	0.000	0.000	0.000	0.000
22	A	35	ASN	0	-0.067	-0.021	14.874	0.993	0.993	0.000	0.000	0.000	0.000
23	A	36	PRO	0	0.071	0.039	16.065	0.852	0.852	0.000	0.000	0.000	0.000
24	A	37	SER	0	-0.047	-0.020	12.573	0.060	0.060	0.000	0.000	0.000	0.000
25	A	38	ALA	0	-0.028	-0.001	11.859	2.209	2.209	0.000	0.000	0.000	0.000
26	A	39	ALA	0	0.038	0.019	10.047	-1.495	-1.495	0.000	0.000	0.000	0.000
27	A	40	PHE	0	0.025	0.018	11.230	1.876	1.876	0.000	0.000	0.000	0.000
28	A	41	PHE	0	-0.061	-0.031	7.371	2.344	2.344	0.000	0.000	0.000	0.000
29	A	42	CYS	0	-0.004	-0.004	11.439	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	43	VAL	0	0.031	0.041	14.465	0.157	0.157	0.000	0.000	0.000	0.000
31	A	44	ALA	0	-0.044	-0.032	15.825	0.474	0.474	0.000	0.000	0.000	0.000
32	A	45	ARG	1	0.925	0.960	17.961	-12.920	-12.920	0.000	0.000	0.000	0.000
33	A	46	LEU	0	0.008	0.003	18.756	0.667	0.667	0.000	0.000	0.000	0.000
34	A	47	GLN	0	0.001	-0.019	20.841	-0.890	-0.890	0.000	0.000	0.000	0.000
35	A	48	ASP	-1	-0.826	-0.903	23.474	11.926	11.926	0.000	0.000	0.000	0.000
36	A	49	PHE	0	0.003	-0.004	21.710	0.104	0.104	0.000	0.000	0.000	0.000
37	A	50	LYS	1	0.934	0.982	25.672	-9.827	-9.827	0.000	0.000	0.000	0.000
38	A	51	LEU	0	-0.039	-0.027	25.594	0.205	0.205	0.000	0.000	0.000	0.000
39	A	52	ASP	-1	-0.803	-0.875	27.951	9.342	9.342	0.000	0.000	0.000	0.000
40	A	53	PHE	0	-0.030	-0.030	28.997	0.455	0.455	0.000	0.000	0.000	0.000
41	A	54	GLY	0	0.054	0.022	30.745	-0.338	-0.338	0.000	0.000	0.000	0.000
42	A	55	ASN	0	0.006	0.005	31.293	0.422	0.422	0.000	0.000	0.000	0.000
43	A	56	SER	0	0.047	-0.002	27.651	-0.225	-0.225	0.000	0.000	0.000	0.000
44	A	57	GLN	0	-0.061	-0.056	28.702	-0.470	-0.470	0.000	0.000	0.000	0.000
45	A	58	GLY	0	0.058	0.043	32.596	-0.216	-0.216	0.000	0.000	0.000	0.000
46	A	59	LYS	1	0.870	0.952	31.808	-9.608	-9.608	0.000	0.000	0.000	0.000
47	A	60	THR	0	0.014	0.014	33.318	0.177	0.177	0.000	0.000	0.000	0.000
48	A	61	SER	0	0.002	0.008	29.913	-0.098	-0.098	0.000	0.000	0.000	0.000
49	A	62	GLN	0	0.050	0.005	32.290	-0.284	-0.284	0.000	0.000	0.000	0.000
50	A	63	THR	0	-0.064	-0.014	28.624	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	64	TRP	0	0.020	-0.015	26.713	-0.078	-0.078	0.000	0.000	0.000	0.000
52	A	65	HIS	0	0.024	0.045	32.394	-0.201	-0.201	0.000	0.000	0.000	0.000
53	A	66	GLY	0	0.040	0.003	34.240	-0.282	-0.282	0.000	0.000	0.000	0.000
54	A	67	GLY	0	-0.030	0.008	32.875	0.200	0.200	0.000	0.000	0.000	0.000
55	A	68	ILE	0	-0.034	-0.046	26.733	0.119	0.119	0.000	0.000	0.000	0.000
56	A	69	ALA	0	0.030	0.000	25.216	-0.095	-0.095	0.000	0.000	0.000	0.000
57	A	70	THR	0	0.022	0.037	24.911	0.600	0.600	0.000	0.000	0.000	0.000
58	A	71	ILE	0	-0.007	-0.001	20.719	-0.137	-0.137	0.000	0.000	0.000	0.000
59	A	72	PHE	0	0.017	0.006	25.367	0.114	0.114	0.000	0.000	0.000	0.000
60	A	73	GLN	0	-0.003	0.001	23.560	-0.258	-0.258	0.000	0.000	0.000	0.000
61	A	74	SER	0	-0.040	-0.034	26.878	-0.560	-0.560	0.000	0.000	0.000	0.000
62	A	75	PRO	0	-0.008	-0.012	29.273	0.166	0.166	0.000	0.000	0.000	0.000
63	A	76	GLY	0	-0.020	0.001	29.543	-0.371	-0.371	0.000	0.000	0.000	0.000
64	A	77	ASP	-1	-0.911	-0.944	29.313	9.974	9.974	0.000	0.000	0.000	0.000
65	A	78	GLU	-1	-0.931	-0.974	25.369	12.051	12.051	0.000	0.000	0.000	0.000
66	A	79	VAL	0	-0.055	-0.024	22.637	-0.348	-0.348	0.000	0.000	0.000	0.000
67	A	80	TRP	0	-0.009	-0.004	21.058	0.889	0.889	0.000	0.000	0.000	0.000
68	A	81	GLY	0	-0.006	-0.015	19.636	-0.438	-0.438	0.000	0.000	0.000	0.000
69	A	82	VAL	0	-0.009	0.005	15.429	0.103	0.103	0.000	0.000	0.000	0.000
70	A	83	VAL	0	-0.021	-0.008	10.622	0.402	0.402	0.000	0.000	0.000	0.000
71	A	84	TRP	0	0.015	0.004	11.761	0.725	0.725	0.000	0.000	0.000	0.000
72	A	85	LYS	1	0.974	0.977	3.902	-55.271	-54.965	0.001	-0.086	-0.222	0.000
73	A	86	MET	0	-0.022	-0.006	7.525	-3.375	-3.375	0.000	0.000	0.000	0.000
74	A	87	ASN	0	0.065	0.013	6.333	5.328	5.328	0.000	0.000	0.000	0.000
75	A	88	LYS	1	0.890	0.884	1.732	-75.759	-89.159	28.724	-10.115	-5.209	0.054
76	A	89	SER	0	0.001	0.012	6.147	-1.817	-1.817	0.000	0.000	0.000	0.000
77	A	90	ASN	0	-0.032	-0.016	9.182	-2.874	-2.874	0.000	0.000	0.000	0.000
78	A	91	LEU	0	-0.040	-0.014	7.254	-1.277	-1.277	0.000	0.000	0.000	0.000
79	A	92	ASN	0	0.047	0.013	10.819	-0.882	-0.882	0.000	0.000	0.000	0.000
80	A	93	SER	0	0.028	0.016	13.821	-1.408	-1.408	0.000	0.000	0.000	0.000
81	A	94	LEU	0	-0.001	0.004	12.936	-0.905	-0.905	0.000	0.000	0.000	0.000
82	A	95	ASP	-1	-0.774	-0.867	14.553	18.546	18.546	0.000	0.000	0.000	0.000
83	A	96	GLU	-1	-1.009	-1.013	16.637	12.353	12.353	0.000	0.000	0.000	0.000
84	A	97	GLN	0	-0.096	-0.063	17.075	-1.026	-1.026	0.000	0.000	0.000	0.000
85	A	98	ALA	0	-0.005	0.016	18.982	-0.597	-0.597	0.000	0.000	0.000	0.000
86	A	99	GLY	0	0.078	0.035	20.748	-0.499	-0.499	0.000	0.000	0.000	0.000
87	A	100	VAL	0	0.001	-0.003	18.085	-0.438	-0.438	0.000	0.000	0.000	0.000
88	A	101	LYS	1	0.951	0.964	19.623	-13.949	-13.949	0.000	0.000	0.000	0.000
89	A	102	SER	0	-0.041	-0.007	23.166	-0.364	-0.364	0.000	0.000	0.000	0.000
90	A	103	GLY	0	-0.015	-0.002	24.969	-0.442	-0.442	0.000	0.000	0.000	0.000
91	A	104	MET	0	-0.081	-0.008	24.689	-0.234	-0.234	0.000	0.000	0.000	0.000
92	A	105	TYR	0	-0.011	-0.034	21.381	-0.167	-0.167	0.000	0.000	0.000	0.000
93	A	106	VAL	0	-0.014	0.002	20.102	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	107	VAL	0	-0.005	-0.015	13.986	0.271	0.271	0.000	0.000	0.000	0.000
95	A	108	ILE	0	-0.030	-0.011	16.452	-0.420	-0.420	0.000	0.000	0.000	0.000
96	A	109	GLU	-1	-0.964	-0.991	12.222	23.591	23.591	0.000	0.000	0.000	0.000
97	A	110	VAL	0	-0.011	-0.003	14.123	-1.357	-1.357	0.000	0.000	0.000	0.000
98	A	111	LYS	1	0.955	0.974	13.805	-17.973	-17.973	0.000	0.000	0.000	0.000
99	A	112	VAL	0	0.006	0.002	14.220	-1.132	-1.132	0.000	0.000	0.000	0.000
100	A	113	ALA	0	0.030	0.016	15.741	0.948	0.948	0.000	0.000	0.000	0.000
101	A	114	THR	0	-0.008	-0.021	14.722	-0.800	-0.800	0.000	0.000	0.000	0.000
102	A	115	GLN	0	0.004	-0.007	17.683	-0.384	-0.384	0.000	0.000	0.000	0.000
103	A	116	GLU	-1	-0.900	-0.928	16.339	17.900	17.900	0.000	0.000	0.000	0.000
104	A	117	GLY	0	-0.020	-0.012	20.059	-0.220	-0.220	0.000	0.000	0.000	0.000
105	A	118	LYS	1	0.927	0.975	10.556	-27.185	-27.185	0.000	0.000	0.000	0.000
106	A	119	GLU	-1	-0.913	-0.963	14.120	20.253	20.253	0.000	0.000	0.000	0.000
107	A	120	ILE	0	-0.048	-0.026	9.947	2.225	2.225	0.000	0.000	0.000	0.000
108	A	121	THR	0	0.024	0.018	9.400	-1.915	-1.915	0.000	0.000	0.000	0.000
109	A	122	CYS	0	-0.075	-0.029	9.169	3.286	3.286	0.000	0.000	0.000	0.000
110	A	123	ARG	1	0.882	0.933	10.380	-23.789	-23.789	0.000	0.000	0.000	0.000
111	A	124	SER	0	-0.002	-0.032	12.190	-0.378	-0.378	0.000	0.000	0.000	0.000
112	A	125	TYR	0	-0.008	-0.032	14.774	0.387	0.387	0.000	0.000	0.000	0.000
113	A	126	LEU	0	-0.008	0.057	18.883	-0.142	-0.142	0.000	0.000	0.000	0.000
114	A	127	MET	0	0.019	0.023	22.506	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	128	THR	0	-0.032	-0.018	24.529	-0.160	-0.160	0.000	0.000	0.000	0.000
116	A	129	ASN	0	-0.015	-0.014	27.234	-0.444	-0.444	0.000	0.000	0.000	0.000
117	A	130	TYR	0	-0.091	-0.074	29.493	0.181	0.181	0.000	0.000	0.000	0.000
118	A	131	GLU	-1	-0.884	-0.921	32.094	8.155	8.155	0.000	0.000	0.000	0.000
119	A	132	SER	0	-0.012	-0.010	34.262	0.116	0.116	0.000	0.000	0.000	0.000
120	A	133	ALA	0	-0.017	-0.021	34.698	-0.308	-0.308	0.000	0.000	0.000	0.000
121	A	134	PRO	0	0.051	0.040	34.697	0.314	0.314	0.000	0.000	0.000	0.000
122	A	135	PRO	0	0.010	0.025	32.236	0.000	0.000	0.000	0.000	0.000	0.000
123	A	136	SER	0	0.012	-0.007	34.050	-0.193	-0.193	0.000	0.000	0.000	0.000
124	A	137	PRO	0	0.022	-0.003	34.595	0.282	0.282	0.000	0.000	0.000	0.000
125	A	138	GLN	0	-0.003	-0.011	33.564	0.271	0.271	0.000	0.000	0.000	0.000
126	A	139	TYR	0	0.033	0.030	25.988	0.387	0.387	0.000	0.000	0.000	0.000
127	A	140	LYS	1	0.857	0.920	29.739	-8.576	-8.576	0.000	0.000	0.000	0.000
128	A	141	LYS	1	0.916	0.965	30.787	-8.600	-8.600	0.000	0.000	0.000	0.000
129	A	142	ILE	0	0.027	0.024	26.020	0.243	0.243	0.000	0.000	0.000	0.000
130	A	143	ILE	0	0.006	0.006	25.839	0.403	0.403	0.000	0.000	0.000	0.000
131	A	144	CYS	0	-0.055	-0.024	26.432	0.184	0.184	0.000	0.000	0.000	0.000
132	A	145	MET	0	-0.032	-0.014	27.696	0.001	0.001	0.000	0.000	0.000	0.000
133	A	146	GLY	0	0.049	0.022	23.701	0.190	0.190	0.000	0.000	0.000	0.000
134	A	147	ALA	0	-0.016	-0.002	23.147	0.471	0.471	0.000	0.000	0.000	0.000
135	A	148	LYS	1	0.929	0.967	24.702	-10.186	-10.186	0.000	0.000	0.000	0.000
136	A	149	GLU	-1	-0.886	-0.947	22.399	13.858	13.858	0.000	0.000	0.000	0.000
137	A	150	ASN	0	-0.052	-0.033	19.636	0.525	0.525	0.000	0.000	0.000	0.000
138	A	151	GLY	0	-0.010	0.009	20.786	0.536	0.536	0.000	0.000	0.000	0.000
139	A	152	LEU	0	0.002	0.004	20.698	0.258	0.258	0.000	0.000	0.000	0.000
140	A	153	PRO	0	0.018	0.021	23.403	-0.572	-0.572	0.000	0.000	0.000	0.000
141	A	154	LEU	0	0.028	-0.007	26.542	-0.120	-0.120	0.000	0.000	0.000	0.000
142	A	155	GLU	-1	-0.865	-0.925	29.983	9.253	9.253	0.000	0.000	0.000	0.000
143	A	156	TYR	0	0.038	0.013	25.406	-0.168	-0.168	0.000	0.000	0.000	0.000
144	A	157	GLN	0	-0.051	-0.060	26.842	-0.411	-0.411	0.000	0.000	0.000	0.000
145	A	158	GLU	-1	-0.907	-0.943	29.779	8.931	8.931	0.000	0.000	0.000	0.000
146	A	159	LYS	1	0.968	0.986	30.246	-10.572	-10.572	0.000	0.000	0.000	0.000
147	A	160	LEU	0	-0.054	-0.024	26.510	-0.140	-0.140	0.000	0.000	0.000	0.000
148	A	161	LYS	1	0.954	0.959	31.195	-9.266	-9.266	0.000	0.000	0.000	0.000
149	A	162	ALA	0	-0.006	0.005	34.163	-0.274	-0.274	0.000	0.000	0.000	0.000
150	A	163	ILE	0	-0.052	0.002	30.921	-0.170	-0.170	0.000	0.000	0.000	0.000
151	A	164	GLU	-1	-0.904	-0.937	35.403	7.766	7.766	0.000	0.000	0.000	0.000
152	A	165	PRO	0	-0.083	-0.034	36.821	0.160	0.160	0.000	0.000	0.000	0.000
153	A	166	ASN	0	-0.007	-0.012	37.871	-0.218	-0.218	0.000	0.000	0.000	0.000
154	A	167	ASP	-1	-0.881	-0.952	39.984	7.335	7.335	0.000	0.000	0.000	0.000
155	A	168	TYR	0	-0.061	-0.037	38.520	-0.203	-0.203	0.000	0.000	0.000	0.000
156	A	169	THR	0	-0.038	-0.034	40.479	0.104	0.104	0.000	0.000	0.000	0.000
157	A	170	GLY	0	0.006	0.019	41.809	-0.115	-0.115	0.000	0.000	0.000	0.000
158	A	171	LYS	1	0.975	0.983	38.951	-7.838	-7.838	0.000	0.000	0.000	0.000
159	A	172	VAL	0	-0.012	0.019	34.062	0.052	0.052	0.000	0.000	0.000	0.000
160	A	173	SER	0	-0.008	-0.022	31.234	-0.176	-0.176	0.000	0.000	0.000	0.000
161	A	174	GLU	-1	-0.906	-0.972	34.245	8.558	8.558	0.000	0.000	0.000	0.000
162	A	175	GLU	-1	-0.909	-0.941	29.106	10.857	10.857	0.000	0.000	0.000	0.000
163	A	176	ILE	0	-0.029	-0.016	29.413	0.254	0.254	0.000	0.000	0.000	0.000
164	A	177	GLU	-1	-0.866	-0.960	31.240	8.718	8.718	0.000	0.000	0.000	0.000
165	A	178	ASP	-1	-0.915	-0.954	32.583	9.021	9.021	0.000	0.000	0.000	0.000
166	A	179	ILE	0	-0.038	-0.020	26.668	-0.053	-0.053	0.000	0.000	0.000	0.000
167	A	180	ILE	0	-0.030	-0.019	30.684	0.021	0.021	0.000	0.000	0.000	0.000
168	A	181	LYS	1	0.827	0.925	32.907	-8.752	-8.752	0.000	0.000	0.000	0.000
169	A	182	LYS	1	0.939	0.994	30.691	-10.001	-10.001	0.000	0.000	0.000	0.000

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