FMO DATABASE

FMODB ID: 1426Z

Calculation Name: 3RBW-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RBW

Chain ID: A

ChEMBL ID:

UniProt ID: Q08AE8

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	160
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1558387.479958
FMO2-HF: Nuclear repulsion	1494698.897355
FMO2-HF: Total energy	-63688.582602
FMO2-MP2: Total energy	-63869.337897

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:37:ACE )

Summations of interaction energy for fragment #1(A:37:ACE )

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.
3.629	6.035	0.006	-1.19	-1.22	-0.003

Interaction energy analysis for fragmet #1(A:37:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.008

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	39	ALA	0	0.012	-0.001	3.867	-0.600	1.277	-0.003	-0.997	-0.877	-0.003
4	A	40	LEU	0	0.008	0.029	4.292	0.381	0.526	0.000	-0.016	-0.128	0.000
5	A	41	SER	0	-0.060	-0.048	6.699	-0.178	-0.178	0.000	0.000	0.000	0.000
6	A	42	LEU	0	0.038	0.006	10.043	0.023	0.023	0.000	0.000	0.000	0.000
7	A	43	GLU	-1	-0.979	-0.994	12.814	0.246	0.246	0.000	0.000	0.000	0.000
8	A	44	GLU	-1	-0.844	-0.907	7.081	0.927	0.927	0.000	0.000	0.000	0.000
9	A	45	ILE	0	0.010	0.001	9.697	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	46	LEU	0	-0.036	-0.012	11.615	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	47	ARG	1	0.928	0.969	13.308	-0.236	-0.236	0.000	0.000	0.000	0.000
12	A	48	LEU	0	-0.050	-0.016	9.126	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	49	TYR	0	-0.002	0.001	12.541	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	50	ASN	0	-0.034	-0.007	15.898	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	51	GLN	0	-0.056	-0.031	18.179	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	52	PRO	0	-0.007	0.003	18.758	0.004	0.004	0.000	0.000	0.000	0.000
17	A	53	ILE	0	-0.008	0.020	16.908	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	54	ASN	0	0.009	-0.003	19.444	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	55	GLU	-1	-0.725	-0.876	21.902	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	56	GLU	-1	-0.819	-0.885	22.208	-0.056	-0.056	0.000	0.000	0.000	0.000
21	A	57	GLN	0	0.056	0.010	17.056	0.005	0.005	0.000	0.000	0.000	0.000
22	A	58	ALA	0	0.044	0.033	19.396	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	59	TRP	0	0.024	0.017	21.626	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	60	ALA	0	-0.001	-0.019	18.848	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	61	VAL	0	0.030	0.002	16.309	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	62	CYS	0	-0.008	-0.003	18.620	0.000	0.000	0.000	0.000	0.000	0.000
27	A	63	TYR	0	0.015	0.009	21.813	0.003	0.003	0.000	0.000	0.000	0.000
28	A	64	GLN	0	-0.029	-0.033	16.822	0.020	0.020	0.000	0.000	0.000	0.000
29	A	65	CYS	0	-0.027	0.014	18.533	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	66	CYS	0	0.006	0.000	19.479	0.005	0.005	0.000	0.000	0.000	0.000
31	A	67	GLY	0	-0.016	-0.018	22.379	0.002	0.002	0.000	0.000	0.000	0.000
32	A	68	SER	0	-0.027	-0.018	17.619	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	69	LEU	0	0.005	0.005	20.409	0.004	0.004	0.000	0.000	0.000	0.000
34	A	70	ARG	1	0.859	0.921	22.675	0.074	0.074	0.000	0.000	0.000	0.000
35	A	71	ALA	0	-0.076	-0.055	22.307	0.006	0.006	0.000	0.000	0.000	0.000
36	A	72	ALA	0	0.046	0.040	21.347	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	73	ALA	0	0.037	0.018	23.353	0.007	0.007	0.000	0.000	0.000	0.000
38	A	74	ARG	1	0.898	0.943	25.712	0.092	0.092	0.000	0.000	0.000	0.000
39	A	75	ARG	1	0.916	0.958	24.083	0.087	0.087	0.000	0.000	0.000	0.000
40	A	76	ARG	1	0.891	0.954	26.871	0.041	0.041	0.000	0.000	0.000	0.000
41	A	77	GLN	0	0.049	0.031	21.494	0.006	0.006	0.000	0.000	0.000	0.000
42	A	78	PRO	0	-0.007	-0.007	23.708	0.002	0.002	0.000	0.000	0.000	0.000
43	A	79	ARG	1	0.924	0.975	23.956	0.021	0.021	0.000	0.000	0.000	0.000
44	A	80	HIS	0	0.042	0.023	20.542	0.013	0.013	0.000	0.000	0.000	0.000
45	A	81	ARG	1	0.900	0.925	23.397	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	82	VAL	0	-0.004	-0.015	19.703	0.005	0.005	0.000	0.000	0.000	0.000
47	A	83	ARG	1	0.934	0.975	21.015	-0.035	-0.035	0.000	0.000	0.000	0.000
48	A	84	SER	0	0.077	0.029	18.744	0.001	0.001	0.000	0.000	0.000	0.000
49	A	85	ALA	0	0.044	0.012	16.447	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	86	ALA	0	0.064	0.034	13.854	0.005	0.005	0.000	0.000	0.000	0.000
51	A	87	GLN	0	-0.088	-0.064	13.094	0.014	0.014	0.000	0.000	0.000	0.000
52	A	88	ILE	0	0.051	0.035	14.117	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	89	ARG	1	0.945	0.977	9.392	-0.123	-0.123	0.000	0.000	0.000	0.000
54	A	90	VAL	0	0.037	0.022	9.903	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	91	TRP	0	-0.042	-0.021	8.320	-0.082	-0.082	0.000	0.000	0.000	0.000
56	A	92	ARG	1	0.912	0.960	3.985	3.073	3.198	0.001	-0.082	-0.044	0.000
57	A	93	ASP	-1	-0.970	-0.989	8.794	-0.298	-0.298	0.000	0.000	0.000	0.000
58	A	94	GLY	0	0.059	0.024	11.734	0.085	0.085	0.000	0.000	0.000	0.000
59	A	95	ALA	0	0.016	0.024	12.998	0.073	0.073	0.000	0.000	0.000	0.000
60	A	96	VAL	0	0.030	-0.004	13.192	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	97	THR	0	-0.001	0.011	13.226	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	98	LEU	0	0.001	0.002	14.459	0.014	0.014	0.000	0.000	0.000	0.000
63	A	99	ALA	0	-0.059	-0.024	13.504	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	100	PRO	0	0.010	0.007	15.587	0.004	0.004	0.000	0.000	0.000	0.000
65	A	101	ALA	0	-0.006	-0.016	17.006	0.016	0.016	0.000	0.000	0.000	0.000
66	A	102	ALA	0	-0.012	-0.011	18.747	0.002	0.002	0.000	0.000	0.000	0.000
67	A	103	ASP	-1	-0.932	-0.946	19.631	0.062	0.062	0.000	0.000	0.000	0.000
68	A	104	NME	0	-0.036	-0.018	20.186	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	118	ACE	0	0.031	0.007	35.567	0.000	0.000	0.000	0.000	0.000	0.000
70	A	119	GLN	0	-0.022	-0.016	32.413	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	120	CYS	0	-0.042	-0.016	27.554	0.003	0.003	0.000	0.000	0.000	0.000
72	A	121	MET	0	0.005	0.009	30.664	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	122	GLU	-1	-0.872	-0.948	28.985	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	123	THR	0	0.056	0.006	29.206	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	124	GLU	-1	-0.764	-0.862	29.444	0.003	0.003	0.000	0.000	0.000	0.000
76	A	125	VAL	0	-0.067	-0.017	23.954	0.002	0.002	0.000	0.000	0.000	0.000
77	A	126	ILE	0	-0.001	0.000	25.745	0.000	0.000	0.000	0.000	0.000	0.000
78	A	127	GLU	-1	-0.842	-0.894	26.783	0.006	0.006	0.000	0.000	0.000	0.000
79	A	128	SER	0	-0.080	-0.021	25.008	0.004	0.004	0.000	0.000	0.000	0.000
80	A	129	LEU	0	-0.004	-0.031	20.442	0.005	0.005	0.000	0.000	0.000	0.000
81	A	130	GLY	0	0.042	0.013	23.279	0.003	0.003	0.000	0.000	0.000	0.000
82	A	131	ILE	0	0.031	0.024	25.567	0.004	0.004	0.000	0.000	0.000	0.000
83	A	132	ILE	0	-0.081	-0.020	18.898	0.008	0.008	0.000	0.000	0.000	0.000
84	A	133	ILE	0	0.009	0.003	20.260	0.005	0.005	0.000	0.000	0.000	0.000
85	A	134	TYR	0	0.041	0.026	22.274	0.004	0.004	0.000	0.000	0.000	0.000
86	A	135	LYS	1	0.976	0.960	22.750	-0.043	-0.043	0.000	0.000	0.000	0.000
87	A	136	ALA	0	-0.017	-0.011	18.867	0.008	0.008	0.000	0.000	0.000	0.000
88	A	137	LEU	0	-0.059	-0.045	20.623	0.002	0.002	0.000	0.000	0.000	0.000
89	A	138	ASP	-1	-0.946	-0.959	23.143	0.042	0.042	0.000	0.000	0.000	0.000
90	A	139	TYR	0	-0.042	-0.014	18.499	0.010	0.010	0.000	0.000	0.000	0.000
91	A	140	GLY	0	-0.015	-0.018	22.478	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	141	LEU	0	0.013	0.038	24.499	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	142	LYS	1	0.819	0.898	27.969	-0.054	-0.054	0.000	0.000	0.000	0.000
94	A	143	GLU	-1	-0.931	-0.964	30.724	0.041	0.041	0.000	0.000	0.000	0.000
95	A	144	ASN	0	-0.054	-0.040	33.194	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	145	GLU	-1	-0.919	-0.940	30.752	0.037	0.037	0.000	0.000	0.000	0.000
97	A	146	GLU	-1	-0.867	-0.938	31.227	0.018	0.018	0.000	0.000	0.000	0.000
98	A	147	ARG	1	0.850	0.918	24.133	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	148	GLU	-1	-0.914	-0.952	30.571	0.003	0.003	0.000	0.000	0.000	0.000
100	A	149	LEU	0	-0.034	-0.018	27.351	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	150	SER	0	-0.055	-0.038	30.240	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	151	PRO	0	0.087	0.030	32.070	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	152	PRO	0	-0.050	-0.024	32.098	0.000	0.000	0.000	0.000	0.000	0.000
104	A	153	LEU	0	-0.040	-0.027	25.955	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	154	GLU	-1	-0.851	-0.915	30.279	0.002	0.002	0.000	0.000	0.000	0.000
106	A	155	GLN	0	-0.016	-0.011	32.092	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	156	LEU	0	-0.003	-0.006	26.746	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	157	ILE	0	-0.013	-0.024	26.140	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	158	ASP	-1	-0.809	-0.908	29.598	0.002	0.002	0.000	0.000	0.000	0.000
110	A	159	HIS	0	-0.108	-0.051	32.784	0.001	0.001	0.000	0.000	0.000	0.000
111	A	160	MET	0	-0.162	-0.088	24.989	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	161	ALA	0	0.001	-0.019	29.467	0.001	0.001	0.000	0.000	0.000	0.000
113	A	162	ASN	0	-0.081	-0.011	31.319	0.003	0.003	0.000	0.000	0.000	0.000
114	A	163	THR	0	-0.027	-0.023	34.148	0.003	0.003	0.000	0.000	0.000	0.000
115	A	164	VAL	0	0.012	0.008	36.158	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	165	GLU	-1	-0.904	-0.962	38.973	0.004	0.004	0.000	0.000	0.000	0.000
117	A	166	NME	0	-0.082	-0.014	41.528	0.000	0.000	0.000	0.000	0.000	0.000
118	A	191	ACE	0	0.011	-0.003	39.763	0.000	0.000	0.000	0.000	0.000	0.000
119	A	192	ALA	0	0.006	-0.002	37.867	0.002	0.002	0.000	0.000	0.000	0.000
120	A	193	ILE	0	-0.002	-0.001	31.311	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	194	ARG	1	0.921	0.960	33.620	0.026	0.026	0.000	0.000	0.000	0.000
122	A	195	SER	0	-0.035	-0.035	31.497	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	196	TYR	0	0.076	0.025	25.978	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	197	ARG	1	0.899	0.945	28.412	0.039	0.039	0.000	0.000	0.000	0.000
125	A	198	ASP	-1	-0.865	-0.926	30.188	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	199	VAL	0	0.095	0.045	26.222	0.000	0.000	0.000	0.000	0.000	0.000
127	A	200	MET	0	-0.009	0.021	24.120	0.000	0.000	0.000	0.000	0.000	0.000
128	A	201	LYS	1	0.937	0.962	27.835	0.039	0.039	0.000	0.000	0.000	0.000
129	A	202	LEU	0	0.082	0.052	30.729	0.001	0.001	0.000	0.000	0.000	0.000
130	A	203	CYS	0	-0.023	0.012	25.716	0.000	0.000	0.000	0.000	0.000	0.000
131	A	204	ALA	0	-0.057	-0.013	27.761	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	205	ALA	0	0.026	0.029	29.091	0.000	0.000	0.000	0.000	0.000	0.000
133	A	206	HIS	1	0.790	0.886	26.895	0.045	0.045	0.000	0.000	0.000	0.000
134	A	207	LEU	0	-0.010	0.007	26.390	0.000	0.000	0.000	0.000	0.000	0.000
135	A	208	PRO	0	-0.011	-0.006	30.564	0.002	0.002	0.000	0.000	0.000	0.000
136	A	209	THR	0	0.001	0.010	31.912	0.004	0.004	0.000	0.000	0.000	0.000
137	A	210	GLU	-1	-0.903	-0.948	31.088	-0.051	-0.051	0.000	0.000	0.000	0.000
138	A	211	SER	0	-0.051	-0.048	30.428	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	212	ASP	-1	-0.861	-0.927	27.687	-0.082	-0.082	0.000	0.000	0.000	0.000
140	A	213	ALA	0	0.010	-0.001	25.963	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	214	PRO	0	-0.081	-0.045	23.333	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	215	ASN	0	0.015	0.008	21.924	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	216	HIS	0	-0.046	-0.004	21.496	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	217	TYR	0	0.033	-0.046	20.673	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	218	GLN	0	-0.031	0.014	16.732	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	219	ALA	0	-0.010	-0.004	16.942	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	220	VAL	0	0.042	0.018	16.597	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	221	CYS	0	-0.011	0.000	14.153	0.015	0.015	0.000	0.000	0.000	0.000
149	A	222	ARG	1	0.946	0.968	12.719	0.240	0.240	0.000	0.000	0.000	0.000
150	A	223	ALA	0	-0.040	-0.011	12.182	-0.050	-0.050	0.000	0.000	0.000	0.000
151	A	224	LEU	0	0.082	0.050	12.543	0.006	0.006	0.000	0.000	0.000	0.000
152	A	225	PHE	0	-0.044	0.019	4.384	-0.063	0.022	0.000	-0.018	-0.067	0.000
153	A	226	ALA	0	-0.031	-0.032	8.948	0.007	0.007	0.000	0.000	0.000	0.000
154	A	227	GLU	-1	-0.884	-0.955	10.556	-0.043	-0.043	0.000	0.000	0.000	0.000
155	A	228	THR	0	-0.074	-0.067	9.100	0.059	0.059	0.000	0.000	0.000	0.000
156	A	229	MET	0	-0.069	-0.040	4.553	-0.152	0.022	0.008	-0.077	-0.104	0.000
157	A	230	GLU	-1	-0.962	-0.965	7.859	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	231	LEU	0	-0.037	-0.013	11.194	0.033	0.033	0.000	0.000	0.000	0.000
159	A	232	HIS	0	-0.037	0.002	8.231	0.062	0.062	0.000	0.000	0.000	0.000
160	A	233	NME	0	-0.050	-0.033	8.105	0.192	0.192	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:ACE )