FMO DATABASE

FMODB ID: 7J8LK

Calculation Name: 2R19-B-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R19

Chain ID: B

ChEMBL ID:

UniProt ID: P0ADV1

Base Structure: X-ray

Registration Date: 2021-09-06

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:

Apendix: None

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	146
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1268225.932636
FMO2-HF: Nuclear repulsion	1212388.173759
FMO2-HF: Total energy	-55837.758876
FMO2-MP2: Total energy	-56000.720461

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(B:27:ALA )

Summations of interaction energy for fragment #1(B:27:ALA )

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.
-8.372	-17.198	38.211	-13.936	-15.45	-0.043

Interaction energy analysis for fragmet #1(B:27:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.023

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	B	29	THR	0	-0.085	-0.031	3.361	-0.657	1.059	0.061	-0.730	-1.048	-0.001
4	B	30	GLY	0	0.063	0.020	4.520	0.582	0.701	0.000	-0.010	-0.108	0.000
5	B	31	ASP	-1	-0.756	-0.857	3.784	-2.413	-2.182	0.003	-0.040	-0.195	0.000
6	B	32	THR	0	-0.016	-0.024	5.131	0.266	0.266	0.000	0.000	0.000	0.000
7	B	33	ASP	-1	-0.935	-0.947	7.049	-0.628	-0.628	0.000	0.000	0.000	0.000
8	B	34	GLN	0	-0.095	-0.045	8.987	0.198	0.198	0.000	0.000	0.000	0.000
9	B	35	PRO	0	0.004	-0.016	11.069	0.035	0.035	0.000	0.000	0.000	0.000
10	B	36	ILE	0	-0.018	-0.005	11.994	-0.030	-0.030	0.000	0.000	0.000	0.000
11	B	37	HIS	0	-0.042	-0.008	13.942	0.066	0.066	0.000	0.000	0.000	0.000
12	B	38	ILE	0	-0.017	-0.016	15.805	0.001	0.001	0.000	0.000	0.000	0.000
13	B	39	GLU	-1	-0.932	-0.959	18.180	-0.077	-0.077	0.000	0.000	0.000	0.000
14	B	40	SER	0	-0.053	-0.037	20.858	0.004	0.004	0.000	0.000	0.000	0.000
15	B	41	ASP	-1	-0.894	-0.919	23.607	-0.028	-0.028	0.000	0.000	0.000	0.000
16	B	42	GLN	0	-0.033	-0.019	27.350	-0.004	-0.004	0.000	0.000	0.000	0.000
17	B	43	GLN	0	0.005	-0.012	24.816	-0.008	-0.008	0.000	0.000	0.000	0.000
18	B	44	SER	0	-0.075	-0.029	26.684	0.005	0.005	0.000	0.000	0.000	0.000
19	B	45	LEU	0	0.027	0.005	26.727	-0.005	-0.005	0.000	0.000	0.000	0.000
20	B	46	ASP	-1	-0.935	-0.945	28.123	-0.038	-0.038	0.000	0.000	0.000	0.000
21	B	47	MET	0	0.002	-0.022	29.127	-0.003	-0.003	0.000	0.000	0.000	0.000
22	B	48	GLN	0	-0.041	-0.016	31.220	-0.004	-0.004	0.000	0.000	0.000	0.000
23	B	49	GLY	0	0.041	0.026	29.827	0.003	0.003	0.000	0.000	0.000	0.000
24	B	50	ASN	0	-0.073	-0.032	25.005	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	51	VAL	0	0.010	0.012	24.140	-0.005	-0.005	0.000	0.000	0.000	0.000
26	B	52	VAL	0	0.003	0.005	22.262	0.002	0.002	0.000	0.000	0.000	0.000
27	B	53	THR	0	-0.016	-0.021	22.624	0.003	0.003	0.000	0.000	0.000	0.000
28	B	54	PHE	0	0.033	0.008	20.493	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	55	THR	0	-0.020	-0.029	23.165	0.009	0.009	0.000	0.000	0.000	0.000
30	B	56	GLY	0	0.075	0.037	24.859	-0.005	-0.005	0.000	0.000	0.000	0.000
31	B	57	ASN	0	0.010	0.022	22.134	0.014	0.014	0.000	0.000	0.000	0.000
32	B	58	VAL	0	-0.057	-0.040	18.595	-0.012	-0.012	0.000	0.000	0.000	0.000
33	B	59	ILE	0	0.015	0.014	15.837	0.010	0.010	0.000	0.000	0.000	0.000
34	B	60	VAL	0	-0.034	-0.024	12.724	-0.017	-0.017	0.000	0.000	0.000	0.000
35	B	61	THR	0	-0.032	-0.033	11.799	-0.004	-0.004	0.000	0.000	0.000	0.000
36	B	62	GLN	0	0.077	0.079	8.754	0.049	0.049	0.000	0.000	0.000	0.000
37	B	63	GLY	0	0.019	0.022	8.035	-0.192	-0.192	0.000	0.000	0.000	0.000
38	B	64	THR	0	-0.076	-0.067	5.505	0.281	0.281	0.000	0.000	0.000	0.000
39	B	65	ILE	0	-0.031	0.006	4.914	0.226	0.226	0.000	0.000	0.000	0.000
40	B	66	LYS	1	0.931	0.955	7.490	0.185	0.185	0.000	0.000	0.000	0.000
41	B	67	ILE	0	-0.012	-0.008	9.804	0.082	0.082	0.000	0.000	0.000	0.000
42	B	68	ASN	0	-0.017	0.009	12.908	-0.028	-0.028	0.000	0.000	0.000	0.000
43	B	69	ALA	0	-0.062	-0.045	16.534	0.026	0.026	0.000	0.000	0.000	0.000
44	B	70	ASP	-1	-0.855	-0.911	19.137	0.019	0.019	0.000	0.000	0.000	0.000
45	B	71	LYS	1	0.896	0.930	21.882	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	72	VAL	0	0.034	0.017	17.440	0.007	0.007	0.000	0.000	0.000	0.000
47	B	73	VAL	0	-0.019	-0.001	19.773	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	74	VAL	0	0.002	0.005	17.791	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	75	THR	0	0.016	0.002	19.151	0.006	0.006	0.000	0.000	0.000	0.000
50	B	76	ARG	1	0.877	0.910	18.687	0.132	0.132	0.000	0.000	0.000	0.000
51	B	77	PRO	0	-0.009	0.004	19.693	0.004	0.004	0.000	0.000	0.000	0.000
52	B	78	GLY	0	0.034	0.043	21.929	-0.004	-0.004	0.000	0.000	0.000	0.000
53	B	79	GLY	0	-0.006	-0.007	24.157	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	80	GLU	-1	-0.877	-0.958	19.837	-0.093	-0.093	0.000	0.000	0.000	0.000
55	B	81	GLN	0	-0.021	-0.015	19.615	-0.022	-0.022	0.000	0.000	0.000	0.000
56	B	82	GLY	0	-0.001	-0.021	15.679	-0.013	-0.013	0.000	0.000	0.000	0.000
57	B	83	LYS	1	0.885	0.931	15.104	0.138	0.138	0.000	0.000	0.000	0.000
58	B	84	GLU	-1	-0.853	-0.903	15.300	-0.194	-0.194	0.000	0.000	0.000	0.000
59	B	85	VAL	0	-0.052	-0.026	14.874	-0.007	-0.007	0.000	0.000	0.000	0.000
60	B	86	ILE	0	0.033	0.017	12.793	0.004	0.004	0.000	0.000	0.000	0.000
61	B	87	ASP	-1	-0.801	-0.877	14.640	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	88	GLY	0	0.027	0.020	16.484	-0.010	-0.010	0.000	0.000	0.000	0.000
63	B	89	TYR	0	-0.032	-0.025	17.535	0.018	0.018	0.000	0.000	0.000	0.000
64	B	90	GLY	0	0.109	0.054	20.556	-0.010	-0.010	0.000	0.000	0.000	0.000
65	B	91	LYS	1	0.894	0.982	21.411	-0.086	-0.086	0.000	0.000	0.000	0.000
66	B	92	PRO	0	-0.087	-0.056	18.955	0.002	0.002	0.000	0.000	0.000	0.000
67	B	93	ALA	0	0.064	0.024	16.586	-0.007	-0.007	0.000	0.000	0.000	0.000
68	B	94	THR	0	-0.013	-0.021	14.679	0.022	0.022	0.000	0.000	0.000	0.000
69	B	95	PHE	0	0.028	0.007	5.175	-0.055	-0.055	0.000	0.000	0.000	0.000
70	B	96	TYR	0	-0.005	-0.006	8.837	0.103	0.103	0.000	0.000	0.000	0.000
71	B	97	GLN	0	0.031	-0.018	2.557	-2.578	-0.685	2.236	-1.635	-2.495	-0.021
72	B	98	MET	0	-0.005	0.024	5.003	0.658	0.774	0.000	-0.016	-0.100	0.000
73	B	99	GLN	0	0.062	0.018	2.012	-6.126	-8.305	10.515	-3.878	-4.458	-0.006
74	B	100	ASP	-1	-0.787	-0.889	3.679	-5.382	-5.154	0.003	-0.096	-0.135	0.001
75	B	101	ASN	0	-0.026	-0.002	5.602	-0.024	-0.024	0.000	0.000	0.000	0.000
76	B	102	GLY	0	0.000	-0.005	7.883	-0.147	-0.147	0.000	0.000	0.000	0.000
77	B	103	LYS	1	0.840	0.914	8.313	-0.845	-0.845	0.000	0.000	0.000	0.000
78	B	104	PRO	0	-0.004	0.004	6.766	0.583	0.583	0.000	0.000	0.000	0.000
79	B	105	VAL	0	-0.003	0.016	4.465	0.104	0.184	0.000	-0.012	-0.067	0.000
80	B	106	GLU	-1	-0.959	-0.986	7.348	0.073	0.073	0.000	0.000	0.000	0.000
81	B	107	GLY	0	0.021	-0.003	10.365	0.062	0.062	0.000	0.000	0.000	0.000
82	B	108	HIS	0	-0.029	-0.004	12.823	-0.053	-0.053	0.000	0.000	0.000	0.000
83	B	109	ALA	0	0.007	-0.009	15.701	0.021	0.021	0.000	0.000	0.000	0.000
84	B	110	SER	0	-0.082	-0.028	17.872	-0.019	-0.019	0.000	0.000	0.000	0.000
85	B	111	GLN	0	-0.015	-0.015	17.759	-0.011	-0.011	0.000	0.000	0.000	0.000
86	B	112	MET	0	-0.015	0.029	12.828	0.031	0.031	0.000	0.000	0.000	0.000
87	B	113	HIS	1	0.763	0.848	14.364	-0.023	-0.023	0.000	0.000	0.000	0.000
88	B	114	TYR	0	-0.033	-0.056	7.414	0.054	0.054	0.000	0.000	0.000	0.000
89	B	115	GLU	-1	-0.805	-0.874	11.402	-0.056	-0.056	0.000	0.000	0.000	0.000
90	B	116	LEU	0	0.057	0.020	10.252	0.001	0.001	0.000	0.000	0.000	0.000
91	B	117	ALA	0	-0.035	0.001	10.183	-0.036	-0.036	0.000	0.000	0.000	0.000
92	B	118	LYS	1	0.829	0.890	11.081	0.027	0.027	0.000	0.000	0.000	0.000
93	B	119	ASP	-1	-0.792	-0.868	4.538	-0.225	-0.061	0.000	-0.019	-0.145	0.000
94	B	120	PHE	0	-0.018	-0.008	7.027	0.112	0.112	0.000	0.000	0.000	0.000
95	B	121	VAL	0	0.050	0.025	7.113	-0.042	-0.042	0.000	0.000	0.000	0.000
96	B	122	VAL	0	-0.060	-0.046	9.837	0.064	0.064	0.000	0.000	0.000	0.000
97	B	123	LEU	0	0.042	0.026	11.234	-0.036	-0.036	0.000	0.000	0.000	0.000
98	B	124	THR	0	-0.038	-0.019	14.939	0.006	0.006	0.000	0.000	0.000	0.000
99	B	125	GLY	0	0.050	0.023	18.744	-0.009	-0.009	0.000	0.000	0.000	0.000
100	B	126	ASN	0	-0.063	-0.051	20.571	0.005	0.005	0.000	0.000	0.000	0.000
101	B	127	ALA	0	0.019	0.027	16.395	0.004	0.004	0.000	0.000	0.000	0.000
102	B	128	TYR	0	-0.024	-0.057	15.602	-0.010	-0.010	0.000	0.000	0.000	0.000
103	B	129	LEU	0	-0.013	-0.005	9.061	-0.033	-0.033	0.000	0.000	0.000	0.000
104	B	130	GLN	0	0.034	0.036	11.539	-0.105	-0.105	0.000	0.000	0.000	0.000
105	B	131	GLN	0	0.060	0.023	5.926	0.341	0.341	0.000	0.000	0.000	0.000
106	B	132	VAL	0	0.015	0.002	10.032	-0.217	-0.217	0.000	0.000	0.000	0.000
107	B	133	ASP	-1	-0.897	-0.950	11.377	0.863	0.863	0.000	0.000	0.000	0.000
108	B	134	SER	0	-0.046	-0.016	11.722	-0.143	-0.143	0.000	0.000	0.000	0.000
109	B	135	ASN	0	0.021	0.020	12.994	0.040	0.040	0.000	0.000	0.000	0.000
110	B	136	ILE	0	0.063	0.016	12.866	-0.061	-0.061	0.000	0.000	0.000	0.000
111	B	137	LYS	1	0.885	0.949	16.124	-0.264	-0.264	0.000	0.000	0.000	0.000
112	B	138	GLY	0	0.017	0.003	18.951	-0.012	-0.012	0.000	0.000	0.000	0.000
113	B	139	ASP	-1	-0.777	-0.867	20.211	0.126	0.126	0.000	0.000	0.000	0.000
114	B	140	LYS	1	0.935	0.959	17.002	-0.128	-0.128	0.000	0.000	0.000	0.000
115	B	141	ILE	0	-0.015	0.000	12.466	0.005	0.005	0.000	0.000	0.000	0.000
116	B	142	THR	0	-0.080	-0.032	12.729	-0.039	-0.039	0.000	0.000	0.000	0.000
117	B	143	TYR	0	0.066	0.016	3.480	-0.164	0.116	0.002	-0.059	-0.222	0.000
118	B	144	LEU	0	-0.014	0.004	7.976	-0.049	-0.049	0.000	0.000	0.000	0.000
119	B	145	VAL	0	0.117	0.062	1.900	8.893	-6.345	23.377	-4.929	-3.211	-0.010
120	B	146	LYS	1	0.839	0.909	2.296	-1.883	-0.168	0.608	-1.061	-1.262	0.004
121	B	147	GLU	-1	-0.855	-0.946	4.824	0.032	0.080	0.000	-0.004	-0.044	0.000
122	B	148	GLN	0	-0.044	-0.014	2.395	0.463	2.464	1.406	-1.447	-1.960	-0.010
123	B	149	LYS	1	0.877	0.958	5.754	-0.026	-0.026	0.000	0.000	0.000	0.000
124	B	150	MET	0	-0.006	-0.006	7.053	-0.071	-0.071	0.000	0.000	0.000	0.000
125	B	151	GLN	0	-0.060	-0.024	10.644	-0.064	-0.064	0.000	0.000	0.000	0.000
126	B	152	ALA	0	0.034	0.024	14.335	0.008	0.008	0.000	0.000	0.000	0.000
127	B	153	PHE	0	-0.037	-0.019	16.867	-0.020	-0.020	0.000	0.000	0.000	0.000
128	B	154	SER	0	0.012	-0.002	20.462	0.010	0.010	0.000	0.000	0.000	0.000
129	B	155	ASP	-1	-0.879	-0.924	23.691	0.088	0.088	0.000	0.000	0.000	0.000
130	B	156	LYS	1	0.973	0.965	26.783	-0.055	-0.055	0.000	0.000	0.000	0.000
131	B	157	GLY	0	-0.035	-0.019	30.178	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	158	LYS	1	0.818	0.914	26.058	-0.104	-0.104	0.000	0.000	0.000	0.000
133	B	159	ARG	1	0.909	0.930	25.492	-0.132	-0.132	0.000	0.000	0.000	0.000
134	B	160	VAL	0	0.037	0.030	19.005	0.000	0.000	0.000	0.000	0.000	0.000
135	B	161	THR	0	-0.083	-0.029	20.784	-0.015	-0.015	0.000	0.000	0.000	0.000
136	B	162	THR	0	0.032	0.012	16.515	0.020	0.020	0.000	0.000	0.000	0.000
137	B	163	VAL	0	-0.050	-0.016	17.786	-0.038	-0.038	0.000	0.000	0.000	0.000
138	B	164	LEU	0	0.017	0.011	16.200	0.054	0.054	0.000	0.000	0.000	0.000
139	B	165	VAL	0	-0.003	0.003	16.459	-0.056	-0.056	0.000	0.000	0.000	0.000
140	B	166	PRO	0	0.057	0.025	17.978	0.027	0.027	0.000	0.000	0.000	0.000
141	B	167	SER	0	0.067	0.025	18.112	0.021	0.021	0.000	0.000	0.000	0.000
142	B	168	GLN	0	-0.080	-0.059	19.310	-0.039	-0.039	0.000	0.000	0.000	0.000
143	B	169	LEU	0	-0.060	-0.026	20.793	-0.021	-0.021	0.000	0.000	0.000	0.000
144	B	170	GLN	0	-0.058	-0.017	15.210	0.055	0.055	0.000	0.000	0.000	0.000
145	B	171	ASP	-1	-0.909	-0.935	16.597	0.304	0.304	0.000	0.000	0.000	0.000
146	B	1	NME	0	-0.039	-0.026	12.754	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:27:ALA )