FMO DATABASE

FMODB ID: 6NQ6Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1783677.919932
FMO2-HF: Nuclear repulsion	1716378.87797
FMO2-HF: Total energy	-67299.041962
FMO2-MP2: Total energy	-67493.883705

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.
-213.62	-242.885	76.793	-28.782	-18.749	0.233

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 : -0.736 / q_NPA : -0.818

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	-0.116	-0.087	1.593	-34.087	-52.526	40.143	-14.296	-7.408	0.101
4	A	17	PHE	0	-0.034	-0.034	2.628	5.346	5.883	1.410	0.228	-2.176	-0.009
5	A	18	LEU	0	0.038	0.027	5.339	-1.405	-1.269	-0.001	-0.003	-0.133	0.000
6	A	19	TYR	0	0.002	-0.004	8.018	-2.307	-2.307	0.000	0.000	0.000	0.000
7	A	20	PHE	0	0.026	0.033	11.753	-0.472	-0.472	0.000	0.000	0.000	0.000
8	A	21	ALA	0	-0.020	0.001	14.631	-0.851	-0.851	0.000	0.000	0.000	0.000
9	A	22	TYR	0	0.031	-0.012	17.671	-0.500	-0.500	0.000	0.000	0.000	0.000
10	A	23	GLY	0	0.055	0.031	21.288	-0.818	-0.818	0.000	0.000	0.000	0.000
11	A	24	SER	0	0.009	-0.007	22.938	0.368	0.368	0.000	0.000	0.000	0.000
12	A	25	ASN	0	-0.023	-0.021	18.386	-0.669	-0.669	0.000	0.000	0.000	0.000
13	A	26	LEU	0	0.005	0.014	18.827	1.053	1.053	0.000	0.000	0.000	0.000
14	A	27	LEU	0	0.004	0.010	20.717	0.115	0.115	0.000	0.000	0.000	0.000
15	A	28	THR	0	-0.021	-0.048	18.023	0.686	0.686	0.000	0.000	0.000	0.000
16	A	29	GLU	-1	-0.780	-0.873	19.992	12.589	12.589	0.000	0.000	0.000	0.000
17	A	30	ARG	1	0.805	0.892	22.446	-12.947	-12.947	0.000	0.000	0.000	0.000
18	A	31	ILE	0	0.016	0.019	14.662	0.087	0.087	0.000	0.000	0.000	0.000
19	A	32	HIS	0	0.008	-0.018	15.521	-0.583	-0.583	0.000	0.000	0.000	0.000
20	A	33	LEU	0	-0.032	-0.010	18.853	0.119	0.119	0.000	0.000	0.000	0.000
21	A	34	ARG	1	0.877	0.934	18.057	-16.567	-16.567	0.000	0.000	0.000	0.000
22	A	35	ASN	0	-0.086	-0.044	14.229	1.391	1.391	0.000	0.000	0.000	0.000
23	A	36	PRO	0	0.050	0.028	15.227	1.065	1.065	0.000	0.000	0.000	0.000
24	A	37	SER	0	-0.015	0.005	11.727	0.067	0.067	0.000	0.000	0.000	0.000
25	A	38	ALA	0	-0.027	-0.008	11.227	2.849	2.849	0.000	0.000	0.000	0.000
26	A	39	ALA	0	0.018	0.016	10.209	-2.144	-2.144	0.000	0.000	0.000	0.000
27	A	40	PHE	0	0.040	0.022	11.288	1.998	1.998	0.000	0.000	0.000	0.000
28	A	41	PHE	0	-0.064	-0.030	6.780	2.936	2.936	0.000	0.000	0.000	0.000
29	A	42	CYS	0	-0.031	-0.016	10.970	-0.396	-0.396	0.000	0.000	0.000	0.000
30	A	43	VAL	0	0.037	0.038	14.003	0.070	0.070	0.000	0.000	0.000	0.000
31	A	44	ALA	0	-0.016	-0.018	15.313	0.151	0.151	0.000	0.000	0.000	0.000
32	A	45	ARG	1	0.807	0.883	17.431	-13.473	-13.473	0.000	0.000	0.000	0.000
33	A	46	LEU	0	0.002	0.006	18.876	0.598	0.598	0.000	0.000	0.000	0.000
34	A	47	GLN	0	0.017	-0.012	20.634	-0.730	-0.730	0.000	0.000	0.000	0.000
35	A	48	ASP	-1	-0.798	-0.885	23.534	12.308	12.308	0.000	0.000	0.000	0.000
36	A	49	PHE	0	0.019	0.005	21.919	0.052	0.052	0.000	0.000	0.000	0.000
37	A	50	LYS	1	0.877	0.946	25.870	-10.329	-10.329	0.000	0.000	0.000	0.000
38	A	51	LEU	0	-0.019	-0.006	25.572	0.200	0.200	0.000	0.000	0.000	0.000
39	A	52	ASP	-1	-0.784	-0.847	27.815	9.778	9.778	0.000	0.000	0.000	0.000
40	A	53	PHE	0	-0.011	-0.028	28.877	0.567	0.567	0.000	0.000	0.000	0.000
41	A	54	GLY	0	0.061	0.031	30.846	-0.355	-0.355	0.000	0.000	0.000	0.000
42	A	55	ASN	0	-0.002	0.016	31.549	0.437	0.437	0.000	0.000	0.000	0.000
43	A	56	SER	0	0.043	-0.015	27.575	-0.220	-0.220	0.000	0.000	0.000	0.000
44	A	57	GLN	0	-0.051	-0.038	28.258	-0.626	-0.626	0.000	0.000	0.000	0.000
45	A	58	GLY	0	0.028	0.036	32.379	-0.260	-0.260	0.000	0.000	0.000	0.000
46	A	59	LYS	1	0.842	0.917	32.600	-9.714	-9.714	0.000	0.000	0.000	0.000
47	A	60	THR	0	0.019	0.003	32.946	0.239	0.239	0.000	0.000	0.000	0.000
48	A	61	SER	0	0.010	0.013	29.221	-0.086	-0.086	0.000	0.000	0.000	0.000
49	A	62	GLN	0	0.026	-0.007	31.977	-0.262	-0.262	0.000	0.000	0.000	0.000
50	A	63	THR	0	-0.037	-0.006	28.120	-0.105	-0.105	0.000	0.000	0.000	0.000
51	A	64	TRP	0	0.009	-0.014	26.176	0.001	0.001	0.000	0.000	0.000	0.000
52	A	65	HIS	0	0.003	0.025	32.396	-0.220	-0.220	0.000	0.000	0.000	0.000
53	A	66	GLY	0	0.056	0.020	34.257	-0.299	-0.299	0.000	0.000	0.000	0.000
54	A	67	GLY	0	-0.047	0.004	33.024	0.184	0.184	0.000	0.000	0.000	0.000
55	A	68	ILE	0	-0.033	-0.041	26.807	0.127	0.127	0.000	0.000	0.000	0.000
56	A	69	ALA	0	0.048	0.016	25.365	-0.132	-0.132	0.000	0.000	0.000	0.000
57	A	70	THR	0	0.008	0.019	24.926	0.719	0.719	0.000	0.000	0.000	0.000
58	A	71	ILE	0	-0.009	-0.006	21.069	-0.092	-0.092	0.000	0.000	0.000	0.000
59	A	72	PHE	0	0.010	0.010	25.626	0.083	0.083	0.000	0.000	0.000	0.000
60	A	73	GLN	0	-0.008	-0.004	24.202	-0.142	-0.142	0.000	0.000	0.000	0.000
61	A	74	SER	0	-0.018	-0.029	27.083	-0.599	-0.599	0.000	0.000	0.000	0.000
62	A	75	PRO	0	-0.026	-0.025	29.232	0.124	0.124	0.000	0.000	0.000	0.000
63	A	76	GLY	0	-0.003	0.009	29.627	-0.387	-0.387	0.000	0.000	0.000	0.000
64	A	77	ASP	-1	-0.833	-0.885	29.415	10.639	10.639	0.000	0.000	0.000	0.000
65	A	78	GLU	-1	-0.849	-0.918	25.515	12.291	12.291	0.000	0.000	0.000	0.000
66	A	79	VAL	0	-0.010	-0.006	21.970	-0.347	-0.347	0.000	0.000	0.000	0.000
67	A	80	TRP	0	-0.028	-0.026	20.659	0.953	0.953	0.000	0.000	0.000	0.000
68	A	81	GLY	0	-0.005	-0.017	18.933	-0.456	-0.456	0.000	0.000	0.000	0.000
69	A	82	VAL	0	-0.018	0.008	14.897	0.203	0.203	0.000	0.000	0.000	0.000
70	A	83	VAL	0	-0.015	-0.004	10.230	0.463	0.463	0.000	0.000	0.000	0.000
71	A	84	TRP	0	0.020	0.000	11.596	0.853	0.853	0.000	0.000	0.000	0.000
72	A	85	LYS	1	0.852	0.913	1.673	-113.147	-117.741	16.300	-7.319	-4.387	0.088
73	A	86	MET	0	-0.029	-0.004	7.119	-4.467	-4.467	0.000	0.000	0.000	0.000
74	A	87	ASN	0	0.056	0.018	5.954	7.907	7.907	0.000	0.000	0.000	0.000
75	A	88	LYS	1	0.903	0.913	1.835	-89.916	-96.821	18.941	-7.392	-4.645	0.053
76	A	89	SER	0	0.013	0.010	5.999	-2.783	-2.783	0.000	0.000	0.000	0.000
77	A	90	ASN	0	-0.058	-0.039	9.280	-3.006	-3.006	0.000	0.000	0.000	0.000
78	A	91	LEU	0	-0.025	-0.002	7.859	-1.671	-1.671	0.000	0.000	0.000	0.000
79	A	92	ASN	0	0.048	0.010	10.445	-0.819	-0.819	0.000	0.000	0.000	0.000
80	A	93	SER	0	0.030	0.026	13.565	-1.879	-1.879	0.000	0.000	0.000	0.000
81	A	94	LEU	0	0.007	0.017	12.905	-1.110	-1.110	0.000	0.000	0.000	0.000
82	A	95	ASP	-1	-0.720	-0.829	14.532	20.006	20.006	0.000	0.000	0.000	0.000
83	A	96	GLU	-1	-0.876	-0.925	16.562	13.423	13.423	0.000	0.000	0.000	0.000
84	A	97	GLN	0	-0.094	-0.058	16.682	-1.156	-1.156	0.000	0.000	0.000	0.000
85	A	98	ALA	0	-0.003	0.017	18.736	-0.638	-0.638	0.000	0.000	0.000	0.000
86	A	99	GLY	0	0.066	0.028	20.485	-0.534	-0.534	0.000	0.000	0.000	0.000
87	A	100	VAL	0	0.017	0.015	18.151	-0.614	-0.614	0.000	0.000	0.000	0.000
88	A	101	LYS	1	0.828	0.896	19.929	-14.758	-14.758	0.000	0.000	0.000	0.000
89	A	102	SER	0	-0.092	-0.049	23.214	-0.575	-0.575	0.000	0.000	0.000	0.000
90	A	103	GLY	0	0.016	0.008	24.860	-0.439	-0.439	0.000	0.000	0.000	0.000
91	A	104	MET	0	-0.060	0.005	24.670	-0.130	-0.130	0.000	0.000	0.000	0.000
92	A	105	TYR	0	-0.007	-0.012	21.590	-0.152	-0.152	0.000	0.000	0.000	0.000
93	A	106	VAL	0	-0.024	-0.004	20.204	-0.079	-0.079	0.000	0.000	0.000	0.000
94	A	107	VAL	0	-0.010	-0.015	14.220	0.332	0.332	0.000	0.000	0.000	0.000
95	A	108	ILE	0	-0.016	-0.002	16.603	-0.679	-0.679	0.000	0.000	0.000	0.000
96	A	109	GLU	-1	-0.913	-0.962	12.412	24.962	24.962	0.000	0.000	0.000	0.000
97	A	110	VAL	0	-0.021	-0.016	14.110	-1.669	-1.669	0.000	0.000	0.000	0.000
98	A	111	LYS	1	0.817	0.885	12.738	-20.492	-20.492	0.000	0.000	0.000	0.000
99	A	112	VAL	0	-0.007	-0.001	14.205	-1.318	-1.318	0.000	0.000	0.000	0.000
100	A	113	ALA	0	0.012	0.007	15.375	1.116	1.116	0.000	0.000	0.000	0.000
101	A	114	THR	0	-0.011	-0.048	13.942	-0.568	-0.568	0.000	0.000	0.000	0.000
102	A	115	GLN	0	0.010	-0.006	16.970	-0.507	-0.507	0.000	0.000	0.000	0.000
103	A	116	GLU	-1	-0.871	-0.908	15.608	18.655	18.655	0.000	0.000	0.000	0.000
104	A	117	GLY	0	-0.007	-0.002	19.355	-0.298	-0.298	0.000	0.000	0.000	0.000
105	A	118	LYS	1	0.912	0.973	10.050	-26.933	-26.933	0.000	0.000	0.000	0.000
106	A	119	GLU	-1	-0.818	-0.887	13.027	23.064	23.064	0.000	0.000	0.000	0.000
107	A	120	ILE	0	-0.019	-0.021	9.815	2.182	2.182	0.000	0.000	0.000	0.000
108	A	121	THR	0	0.006	0.019	9.394	-1.707	-1.707	0.000	0.000	0.000	0.000
109	A	122	CYS	0	-0.070	-0.030	9.191	4.475	4.475	0.000	0.000	0.000	0.000
110	A	123	ARG	1	0.863	0.914	10.555	-26.219	-26.219	0.000	0.000	0.000	0.000
111	A	124	SER	0	-0.014	-0.034	12.196	-0.399	-0.399	0.000	0.000	0.000	0.000
112	A	125	TYR	0	-0.017	-0.040	14.565	0.514	0.514	0.000	0.000	0.000	0.000
113	A	126	LEU	0	0.001	0.030	19.042	-0.217	-0.217	0.000	0.000	0.000	0.000
114	A	127	MET	0	0.013	0.018	22.770	0.041	0.041	0.000	0.000	0.000	0.000
115	A	128	THR	0	-0.015	-0.015	24.581	-0.240	-0.240	0.000	0.000	0.000	0.000
116	A	129	ASN	0	-0.011	-0.017	27.281	-0.486	-0.486	0.000	0.000	0.000	0.000
117	A	130	TYR	0	-0.093	-0.068	29.362	0.241	0.241	0.000	0.000	0.000	0.000
118	A	131	GLU	-1	-0.856	-0.909	32.282	8.479	8.479	0.000	0.000	0.000	0.000
119	A	132	SER	0	-0.057	-0.038	34.076	0.064	0.064	0.000	0.000	0.000	0.000
120	A	133	ALA	0	0.015	-0.011	34.625	-0.343	-0.343	0.000	0.000	0.000	0.000
121	A	134	PRO	0	0.044	0.031	34.577	0.347	0.347	0.000	0.000	0.000	0.000
122	A	135	PRO	0	-0.010	0.015	31.789	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	136	SER	0	0.022	-0.001	33.623	-0.207	-0.207	0.000	0.000	0.000	0.000
124	A	137	PRO	0	0.030	0.015	34.262	0.335	0.335	0.000	0.000	0.000	0.000
125	A	138	GLN	0	-0.062	-0.032	33.143	0.186	0.186	0.000	0.000	0.000	0.000
126	A	139	TYR	0	0.012	0.009	25.786	0.342	0.342	0.000	0.000	0.000	0.000
127	A	140	LYS	1	0.849	0.906	29.526	-8.977	-8.977	0.000	0.000	0.000	0.000
128	A	141	LYS	1	0.896	0.950	30.521	-9.033	-9.033	0.000	0.000	0.000	0.000
129	A	142	ILE	0	0.018	0.009	25.650	0.267	0.267	0.000	0.000	0.000	0.000
130	A	143	ILE	0	0.000	0.010	25.728	0.497	0.497	0.000	0.000	0.000	0.000
131	A	144	CYS	0	-0.039	-0.017	26.141	0.242	0.242	0.000	0.000	0.000	0.000
132	A	145	MET	0	-0.051	-0.024	27.854	0.018	0.018	0.000	0.000	0.000	0.000
133	A	146	GLY	0	0.048	0.018	23.662	0.194	0.194	0.000	0.000	0.000	0.000
134	A	147	ALA	0	-0.019	-0.009	22.944	0.505	0.505	0.000	0.000	0.000	0.000
135	A	148	LYS	1	0.929	0.971	24.261	-10.688	-10.688	0.000	0.000	0.000	0.000
136	A	149	GLU	-1	-0.863	-0.902	22.026	14.644	14.644	0.000	0.000	0.000	0.000
137	A	150	ASN	0	-0.047	-0.035	18.703	0.718	0.718	0.000	0.000	0.000	0.000
138	A	151	GLY	0	0.002	0.007	20.334	0.542	0.542	0.000	0.000	0.000	0.000
139	A	152	LEU	0	0.003	0.007	20.226	0.088	0.088	0.000	0.000	0.000	0.000
140	A	153	PRO	0	0.025	0.014	22.674	-0.650	-0.650	0.000	0.000	0.000	0.000
141	A	154	LEU	0	0.020	0.002	25.852	-0.134	-0.134	0.000	0.000	0.000	0.000
142	A	155	GLU	-1	-0.872	-0.927	29.405	9.690	9.690	0.000	0.000	0.000	0.000
143	A	156	TYR	0	0.031	0.013	24.568	-0.224	-0.224	0.000	0.000	0.000	0.000
144	A	157	GLN	0	-0.031	-0.034	26.506	-0.378	-0.378	0.000	0.000	0.000	0.000
145	A	158	GLU	-1	-0.782	-0.867	29.272	9.229	9.229	0.000	0.000	0.000	0.000
146	A	159	LYS	1	0.843	0.925	28.521	-11.357	-11.357	0.000	0.000	0.000	0.000
147	A	160	LEU	0	-0.018	-0.011	25.964	-0.131	-0.131	0.000	0.000	0.000	0.000
148	A	161	LYS	1	0.785	0.852	30.659	-9.599	-9.599	0.000	0.000	0.000	0.000
149	A	162	ALA	0	0.001	0.012	33.799	-0.283	-0.283	0.000	0.000	0.000	0.000
150	A	163	ILE	0	-0.050	0.002	30.335	-0.170	-0.170	0.000	0.000	0.000	0.000
151	A	164	GLU	-1	-0.892	-0.938	34.971	8.032	8.032	0.000	0.000	0.000	0.000
152	A	165	PRO	0	-0.070	-0.033	36.433	0.207	0.207	0.000	0.000	0.000	0.000
153	A	166	ASN	0	-0.010	-0.023	37.514	-0.203	-0.203	0.000	0.000	0.000	0.000
154	A	167	ASP	-1	-0.873	-0.948	39.694	7.733	7.733	0.000	0.000	0.000	0.000
155	A	168	TYR	0	-0.070	-0.044	37.930	-0.209	-0.209	0.000	0.000	0.000	0.000
156	A	169	THR	0	-0.007	-0.019	39.840	0.100	0.100	0.000	0.000	0.000	0.000
157	A	170	GLY	0	-0.008	0.017	41.376	-0.166	-0.166	0.000	0.000	0.000	0.000
158	A	171	LYS	1	0.822	0.894	37.797	-8.389	-8.389	0.000	0.000	0.000	0.000
159	A	172	VAL	0	-0.009	0.013	33.380	0.033	0.033	0.000	0.000	0.000	0.000
160	A	173	SER	0	-0.002	-0.037	30.647	-0.266	-0.266	0.000	0.000	0.000	0.000
161	A	174	GLU	-1	-0.747	-0.866	33.366	8.923	8.923	0.000	0.000	0.000	0.000
162	A	175	GLU	-1	-0.804	-0.855	27.475	11.791	11.791	0.000	0.000	0.000	0.000
163	A	176	ILE	0	-0.013	0.000	28.792	0.487	0.487	0.000	0.000	0.000	0.000
164	A	177	GLU	-1	-0.754	-0.896	30.768	9.128	9.128	0.000	0.000	0.000	0.000
165	A	178	ASP	-1	-0.878	-0.925	32.412	9.181	9.181	0.000	0.000	0.000	0.000
166	A	179	ILE	0	-0.071	-0.029	26.328	0.058	0.058	0.000	0.000	0.000	0.000
167	A	180	ILE	0	-0.014	-0.020	30.436	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	181	LYS	1	0.775	0.874	33.041	-9.194	-9.194	0.000	0.000	0.000	0.000
169	A	182	LYS	1	0.764	0.894	28.614	-11.497	-11.497	0.000	0.000	0.000	0.000

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