FMO DATABASE

FMODB ID: 6N17Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1099281.181273
FMO2-HF: Nuclear repulsion	1048107.438341
FMO2-HF: Total energy	-51173.742932
FMO2-MP2: Total energy	-51323.676973

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.
-12.376	-7.895	0.63	-2.236	-2.876	-0.01

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 : -0.009 / q_NPA : -0.014

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	-0.014	-0.011	2.486	-0.970	1.529	0.222	-1.176	-1.545	0.001
4	A	35	ASP	-1	-0.885	-0.947	2.846	-13.422	-11.540	0.409	-1.051	-1.241	-0.011
5	A	36	LEU	0	-0.042	0.004	4.792	1.926	2.026	-0.001	-0.009	-0.090	0.000
6	A	37	SER	0	0.052	0.021	7.427	0.431	0.431	0.000	0.000	0.000	0.000
7	A	38	TYR	0	0.010	-0.008	9.022	0.427	0.427	0.000	0.000	0.000	0.000
8	A	39	VAL	0	-0.026	0.007	12.377	0.000	0.000	0.000	0.000	0.000	0.000
9	A	40	ASN	0	-0.015	-0.022	14.589	0.044	0.044	0.000	0.000	0.000	0.000
10	A	41	ILE	0	-0.002	0.000	17.911	0.034	0.034	0.000	0.000	0.000	0.000
11	A	42	PHE	0	-0.024	-0.001	21.316	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	43	THR	0	-0.014	-0.023	24.391	0.012	0.012	0.000	0.000	0.000	0.000
13	A	44	ARG	1	0.901	0.942	27.016	0.352	0.352	0.000	0.000	0.000	0.000
14	A	45	ASP	-1	-0.833	-0.915	29.930	-0.373	-0.373	0.000	0.000	0.000	0.000
15	A	46	ILE	0	-0.031	-0.009	25.699	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	47	VAL	0	-0.025	-0.008	26.618	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	48	ALA	0	0.007	0.001	28.874	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	49	MET	0	-0.033	-0.001	24.706	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	50	SER	0	-0.002	-0.011	24.114	-0.044	-0.044	0.000	0.000	0.000	0.000
20	A	51	ALA	0	0.014	0.002	25.119	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	52	PHE	0	-0.016	-0.004	25.797	0.015	0.015	0.000	0.000	0.000	0.000
22	A	53	TYR	0	-0.024	-0.053	22.197	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	54	GLN	0	-0.003	0.013	23.813	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	55	GLN	0	-0.047	-0.006	24.985	0.023	0.023	0.000	0.000	0.000	0.000
25	A	56	VAL	0	-0.054	-0.024	25.743	0.026	0.026	0.000	0.000	0.000	0.000
26	A	57	PHE	0	-0.019	-0.027	21.661	0.018	0.018	0.000	0.000	0.000	0.000
27	A	58	GLY	0	0.001	0.014	22.909	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	59	PHE	0	-0.027	-0.017	18.173	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	60	GLN	0	-0.001	0.001	20.129	0.069	0.069	0.000	0.000	0.000	0.000
30	A	61	GLU	-1	-0.810	-0.901	19.914	-0.672	-0.672	0.000	0.000	0.000	0.000
31	A	62	ILE	0	-0.028	-0.007	15.554	0.010	0.010	0.000	0.000	0.000	0.000
32	A	63	GLU	-1	-0.920	-0.978	19.830	-0.518	-0.518	0.000	0.000	0.000	0.000
33	A	64	SER	0	-0.046	-0.025	18.786	0.018	0.018	0.000	0.000	0.000	0.000
34	A	65	ILE	0	-0.031	-0.008	16.166	0.005	0.005	0.000	0.000	0.000	0.000
35	A	66	ARG	1	0.858	0.930	20.202	0.518	0.518	0.000	0.000	0.000	0.000
36	A	67	SER	0	0.009	0.001	23.440	0.041	0.041	0.000	0.000	0.000	0.000
37	A	68	PRO	0	-0.015	-0.026	25.700	0.005	0.005	0.000	0.000	0.000	0.000
38	A	69	ILE	0	0.010	0.011	25.254	0.019	0.019	0.000	0.000	0.000	0.000
39	A	70	PHE	0	0.010	0.021	17.565	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	71	ARG	1	0.883	0.951	22.491	0.584	0.584	0.000	0.000	0.000	0.000
41	A	72	GLY	0	0.057	0.033	18.579	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	73	LEU	0	-0.045	-0.013	18.184	0.068	0.068	0.000	0.000	0.000	0.000
43	A	74	ASP	-1	-0.837	-0.940	14.341	-1.501	-1.501	0.000	0.000	0.000	0.000
44	A	75	THR	0	-0.050	-0.047	13.362	0.094	0.094	0.000	0.000	0.000	0.000
45	A	76	GLY	0	-0.008	0.008	13.152	0.116	0.116	0.000	0.000	0.000	0.000
46	A	77	LYS	1	0.878	0.918	9.358	1.289	1.289	0.000	0.000	0.000	0.000
47	A	78	SER	0	-0.005	0.005	8.481	-0.098	-0.098	0.000	0.000	0.000	0.000
48	A	79	CYS	0	-0.017	0.024	10.285	0.396	0.396	0.000	0.000	0.000	0.000
49	A	80	ILE	0	0.010	0.009	13.434	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	81	GLY	0	0.039	0.011	16.563	0.039	0.039	0.000	0.000	0.000	0.000
51	A	82	PHE	0	-0.014	-0.007	18.521	0.033	0.033	0.000	0.000	0.000	0.000
52	A	83	ASN	0	0.019	-0.012	20.973	0.035	0.035	0.000	0.000	0.000	0.000
53	A	84	ALA	0	0.048	0.041	23.705	0.029	0.029	0.000	0.000	0.000	0.000
54	A	85	HIS	0	0.006	-0.030	26.915	0.003	0.003	0.000	0.000	0.000	0.000
55	A	86	GLU	-1	-0.877	-0.936	28.932	-0.398	-0.398	0.000	0.000	0.000	0.000
56	A	87	ALA	0	-0.036	-0.024	23.945	0.000	0.000	0.000	0.000	0.000	0.000
57	A	88	TYR	0	-0.001	-0.007	25.424	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	89	GLU	-1	-0.889	-0.947	27.149	-0.338	-0.338	0.000	0.000	0.000	0.000
59	A	90	LEU	0	-0.038	-0.005	25.619	0.002	0.002	0.000	0.000	0.000	0.000
60	A	91	MET	0	-0.054	-0.018	21.104	-0.048	-0.048	0.000	0.000	0.000	0.000
61	A	92	GLN	0	-0.041	-0.015	24.346	0.003	0.003	0.000	0.000	0.000	0.000
62	A	93	LEU	0	-0.015	-0.022	22.232	0.011	0.011	0.000	0.000	0.000	0.000
63	A	94	ALA	0	0.058	0.038	26.869	0.007	0.007	0.000	0.000	0.000	0.000
64	A	95	GLN	0	-0.048	-0.014	28.468	0.029	0.029	0.000	0.000	0.000	0.000
65	A	96	PHE	0	-0.059	-0.037	25.689	0.015	0.015	0.000	0.000	0.000	0.000
66	A	97	SER	0	-0.024	-0.020	28.959	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	98	GLU	-1	-0.970	-0.962	30.656	-0.248	-0.248	0.000	0.000	0.000	0.000
68	A	99	THR	0	-0.022	-0.014	27.900	0.009	0.009	0.000	0.000	0.000	0.000
69	A	100	SER	0	-0.028	-0.024	30.767	0.021	0.021	0.000	0.000	0.000	0.000
70	A	101	GLY	0	-0.024	0.001	30.612	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	102	ILE	0	0.013	0.005	25.829	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	103	LYS	1	0.947	0.963	23.038	0.436	0.436	0.000	0.000	0.000	0.000
73	A	104	PHE	0	-0.014	-0.003	19.568	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	105	LEU	0	0.000	0.000	19.860	0.049	0.049	0.000	0.000	0.000	0.000
75	A	106	LEU	0	0.024	0.030	16.793	-0.065	-0.065	0.000	0.000	0.000	0.000
76	A	107	ASN	0	-0.020	-0.012	17.540	0.155	0.155	0.000	0.000	0.000	0.000
77	A	108	PHE	0	0.032	0.019	17.410	-0.084	-0.084	0.000	0.000	0.000	0.000
78	A	109	ASP	-1	-0.835	-0.907	16.754	-0.471	-0.471	0.000	0.000	0.000	0.000
79	A	110	VAL	0	-0.025	-0.018	19.498	-0.030	-0.030	0.000	0.000	0.000	0.000
80	A	111	ASP	-1	-0.830	-0.928	22.108	-0.243	-0.243	0.000	0.000	0.000	0.000
81	A	112	THR	0	-0.042	-0.015	23.115	0.036	0.036	0.000	0.000	0.000	0.000
82	A	113	LYS	1	0.971	0.984	26.467	0.110	0.110	0.000	0.000	0.000	0.000
83	A	114	GLU	-1	-0.851	-0.949	28.670	-0.163	-0.163	0.000	0.000	0.000	0.000
84	A	115	ALA	0	-0.035	-0.004	26.398	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	116	VAL	0	-0.011	-0.003	25.641	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	117	ASP	-1	-0.858	-0.916	28.117	-0.190	-0.190	0.000	0.000	0.000	0.000
87	A	118	LYS	1	0.902	0.948	30.811	0.198	0.198	0.000	0.000	0.000	0.000
88	A	119	LEU	0	0.019	0.015	25.429	0.003	0.003	0.000	0.000	0.000	0.000
89	A	120	VAL	0	0.007	0.010	29.658	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	121	PRO	0	-0.012	-0.010	31.242	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	122	VAL	0	0.008	0.013	30.369	0.001	0.001	0.000	0.000	0.000	0.000
92	A	123	ALA	0	0.040	0.014	28.698	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	124	ILE	0	-0.029	-0.025	30.457	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	125	ALA	0	-0.040	-0.009	33.653	0.004	0.004	0.000	0.000	0.000	0.000
95	A	126	ALA	0	-0.025	-0.005	30.887	0.004	0.004	0.000	0.000	0.000	0.000
96	A	127	GLY	0	0.007	0.000	32.469	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	128	ALA	0	-0.044	-0.004	29.922	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	129	THR	0	-0.057	-0.034	31.484	0.028	0.028	0.000	0.000	0.000	0.000
99	A	130	LEU	0	0.002	-0.002	31.789	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	131	ILE	0	-0.041	-0.018	30.961	0.014	0.014	0.000	0.000	0.000	0.000
101	A	132	LYS	1	0.866	0.938	30.897	0.194	0.194	0.000	0.000	0.000	0.000
102	A	133	ALA	0	0.033	0.017	31.506	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	134	PRO	0	0.026	0.005	30.462	0.000	0.000	0.000	0.000	0.000	0.000
104	A	135	TYR	0	-0.064	-0.023	27.526	0.028	0.028	0.000	0.000	0.000	0.000
105	A	136	GLU	-1	-0.826	-0.909	28.642	-0.104	-0.104	0.000	0.000	0.000	0.000
106	A	137	THR	0	-0.064	-0.020	24.919	0.018	0.018	0.000	0.000	0.000	0.000
107	A	138	TYR	0	0.051	0.007	24.864	0.005	0.005	0.000	0.000	0.000	0.000
108	A	139	TYR	0	-0.030	-0.016	22.304	0.010	0.010	0.000	0.000	0.000	0.000
109	A	140	HIS	1	0.836	0.897	23.927	0.054	0.054	0.000	0.000	0.000	0.000
110	A	141	TRP	0	0.019	0.020	17.226	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	142	TYR	0	-0.039	-0.044	24.642	0.019	0.019	0.000	0.000	0.000	0.000
112	A	143	GLN	0	0.019	-0.011	23.410	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	144	ALA	0	0.032	0.031	26.650	0.028	0.028	0.000	0.000	0.000	0.000
114	A	145	VAL	0	-0.033	-0.025	26.737	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	146	LEU	0	0.018	0.004	27.290	0.032	0.032	0.000	0.000	0.000	0.000
116	A	147	LEU	0	-0.023	-0.007	27.470	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	148	ASP	-1	-0.714	-0.837	25.203	-0.479	-0.479	0.000	0.000	0.000	0.000
118	A	149	PRO	0	0.038	0.006	28.189	0.018	0.018	0.000	0.000	0.000	0.000
119	A	150	GLU	-1	-0.835	-0.909	28.264	-0.410	-0.410	0.000	0.000	0.000	0.000
120	A	151	ARG	1	0.874	0.939	29.353	0.281	0.281	0.000	0.000	0.000	0.000
121	A	152	ASN	0	0.036	0.020	24.192	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	153	VAL	0	-0.023	-0.013	24.681	0.016	0.016	0.000	0.000	0.000	0.000
123	A	154	PHE	0	0.016	0.011	22.386	-0.052	-0.052	0.000	0.000	0.000	0.000
124	A	155	ARG	1	0.829	0.905	20.635	0.435	0.435	0.000	0.000	0.000	0.000
125	A	156	ILE	0	0.028	0.036	22.452	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	157	ASN	0	-0.016	-0.046	20.187	0.081	0.081	0.000	0.000	0.000	0.000
127	A	158	ASN	0	0.011	0.016	22.286	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	159	VAL	0	-0.022	0.001	18.737	0.023	0.023	0.000	0.000	0.000	0.000
129	A	160	LEU	0	-0.002	0.010	21.974	0.018	0.018	0.000	0.000	0.000	0.000

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