FMO DATABASE

FMODB ID: 5368Z

Calculation Name: 2R19-B-Xray372

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: 2023-06-20

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	145
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1265296.610111
FMO2-HF: Nuclear repulsion	1209477.007872
FMO2-HF: Total energy	-55819.602239
FMO2-MP2: Total energy	-55982.342243

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.
-12.293	-8.628	20.38	-10.024	-14.017	-0.017

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 : -0.012 / q_NPA : -0.015

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	-0.059	-0.035	3.303	-0.942	0.857	0.079	-0.799	-1.078	-0.001
4	B	30	GLY	0	0.057	0.026	4.515	0.373	0.508	-0.001	-0.010	-0.123	0.000
5	B	31	ASP	-1	-0.743	-0.844	3.696	-1.650	-1.428	0.002	-0.031	-0.193	0.000
6	B	32	THR	0	-0.024	-0.035	5.090	0.163	0.163	0.000	0.000	0.000	0.000
7	B	33	ASP	-1	-0.927	-0.950	6.999	-0.512	-0.512	0.000	0.000	0.000	0.000
8	B	34	GLN	0	-0.090	-0.041	8.741	0.150	0.150	0.000	0.000	0.000	0.000
9	B	35	PRO	0	-0.007	-0.017	10.994	0.021	0.021	0.000	0.000	0.000	0.000
10	B	36	ILE	0	-0.021	-0.007	11.999	-0.024	-0.024	0.000	0.000	0.000	0.000
11	B	37	HIS	0	-0.033	-0.004	13.865	0.052	0.052	0.000	0.000	0.000	0.000
12	B	38	ILE	0	-0.031	-0.021	15.862	-0.005	-0.005	0.000	0.000	0.000	0.000
13	B	39	GLU	-1	-0.923	-0.948	18.223	-0.081	-0.081	0.000	0.000	0.000	0.000
14	B	40	SER	0	-0.062	-0.056	20.919	0.000	0.000	0.000	0.000	0.000	0.000
15	B	41	ASP	-1	-0.854	-0.898	23.663	-0.040	-0.040	0.000	0.000	0.000	0.000
16	B	42	GLN	0	-0.040	-0.026	27.406	0.000	0.000	0.000	0.000	0.000	0.000
17	B	43	GLN	0	0.005	-0.001	24.581	-0.006	-0.006	0.000	0.000	0.000	0.000
18	B	44	SER	0	-0.075	-0.028	26.671	0.005	0.005	0.000	0.000	0.000	0.000
19	B	45	LEU	0	0.032	0.004	26.672	-0.005	-0.005	0.000	0.000	0.000	0.000
20	B	46	ASP	-1	-0.911	-0.939	28.060	-0.044	-0.044	0.000	0.000	0.000	0.000
21	B	47	MET	0	-0.006	-0.021	29.044	-0.003	-0.003	0.000	0.000	0.000	0.000
22	B	48	GLN	0	-0.024	-0.006	31.125	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	49	GLY	0	0.028	0.017	29.713	0.002	0.002	0.000	0.000	0.000	0.000
24	B	50	ASN	0	-0.074	-0.036	24.976	-0.005	-0.005	0.000	0.000	0.000	0.000
25	B	51	VAL	0	0.012	0.015	24.075	-0.005	-0.005	0.000	0.000	0.000	0.000
26	B	52	VAL	0	-0.003	-0.001	22.386	0.004	0.004	0.000	0.000	0.000	0.000
27	B	53	THR	0	-0.023	-0.021	22.571	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	54	PHE	0	0.025	0.011	20.990	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	55	THR	0	0.000	-0.016	23.166	0.004	0.004	0.000	0.000	0.000	0.000
30	B	56	GLY	0	0.061	0.028	24.918	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	57	ASN	0	-0.018	0.009	22.020	0.006	0.006	0.000	0.000	0.000	0.000
32	B	58	VAL	0	-0.060	-0.042	18.729	-0.008	-0.008	0.000	0.000	0.000	0.000
33	B	59	ILE	0	0.009	0.008	15.996	0.002	0.002	0.000	0.000	0.000	0.000
34	B	60	VAL	0	-0.036	-0.023	12.763	-0.008	-0.008	0.000	0.000	0.000	0.000
35	B	61	THR	0	-0.017	-0.029	11.864	-0.008	-0.008	0.000	0.000	0.000	0.000
36	B	62	GLN	0	0.018	0.021	8.705	0.043	0.043	0.000	0.000	0.000	0.000
37	B	63	GLY	0	0.017	0.023	7.946	-0.135	-0.135	0.000	0.000	0.000	0.000
38	B	64	THR	0	-0.082	-0.075	5.315	0.254	0.254	0.000	0.000	0.000	0.000
39	B	65	ILE	0	-0.037	0.000	4.981	0.155	0.155	0.000	0.000	0.000	0.000
40	B	66	LYS	1	0.941	0.962	7.606	0.196	0.196	0.000	0.000	0.000	0.000
41	B	67	ILE	0	-0.031	-0.012	9.600	0.041	0.041	0.000	0.000	0.000	0.000
42	B	68	ASN	0	-0.009	-0.004	12.967	-0.013	-0.013	0.000	0.000	0.000	0.000
43	B	69	ALA	0	-0.058	-0.037	16.602	0.012	0.012	0.000	0.000	0.000	0.000
44	B	70	ASP	-1	-0.842	-0.912	19.172	-0.018	-0.018	0.000	0.000	0.000	0.000
45	B	71	LYS	1	0.900	0.934	21.893	0.033	0.033	0.000	0.000	0.000	0.000
46	B	72	VAL	0	0.033	0.016	17.261	0.001	0.001	0.000	0.000	0.000	0.000
47	B	73	VAL	0	-0.036	-0.014	19.729	0.002	0.002	0.000	0.000	0.000	0.000
48	B	74	VAL	0	0.002	0.006	17.562	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	75	THR	0	0.018	0.002	19.049	0.009	0.009	0.000	0.000	0.000	0.000
50	B	76	ARG	1	0.864	0.908	18.973	0.117	0.117	0.000	0.000	0.000	0.000
51	B	77	PRO	0	-0.006	0.004	19.563	0.006	0.006	0.000	0.000	0.000	0.000
52	B	78	GLY	0	0.017	0.027	21.761	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	79	GLY	0	0.048	-0.015	22.139	0.002	0.002	0.000	0.000	0.000	0.000
54	B	80	GLU	-1	-0.957	-0.947	21.334	-0.096	-0.096	0.000	0.000	0.000	0.000
55	B	81	GLN	0	-0.060	-0.040	19.421	-0.010	-0.010	0.000	0.000	0.000	0.000
56	B	82	GLY	0	0.047	-0.009	15.625	-0.004	-0.004	0.000	0.000	0.000	0.000
57	B	83	LYS	1	0.873	0.928	15.638	0.144	0.144	0.000	0.000	0.000	0.000
58	B	84	GLU	-1	-0.821	-0.872	15.337	-0.158	-0.158	0.000	0.000	0.000	0.000
59	B	85	VAL	0	-0.038	-0.023	14.735	-0.011	-0.011	0.000	0.000	0.000	0.000
60	B	86	ILE	0	0.035	0.013	12.798	0.010	0.010	0.000	0.000	0.000	0.000
61	B	87	ASP	-1	-0.786	-0.858	14.557	-0.073	-0.073	0.000	0.000	0.000	0.000
62	B	88	GLY	0	0.028	0.023	16.449	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	89	TYR	0	-0.045	-0.028	17.508	0.009	0.009	0.000	0.000	0.000	0.000
64	B	90	GLY	0	0.104	0.054	20.538	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	91	LYS	1	0.891	0.978	21.428	-0.022	-0.022	0.000	0.000	0.000	0.000
66	B	92	PRO	0	-0.074	-0.046	18.924	0.004	0.004	0.000	0.000	0.000	0.000
67	B	93	ALA	0	0.049	0.018	16.622	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	94	THR	0	-0.012	-0.018	14.628	0.009	0.009	0.000	0.000	0.000	0.000
69	B	95	PHE	0	0.018	0.005	5.239	-0.020	-0.020	0.000	0.000	0.000	0.000
70	B	96	TYR	0	0.011	0.001	8.714	0.090	0.090	0.000	0.000	0.000	0.000
71	B	97	GLN	0	0.016	-0.016	2.575	-2.106	-0.743	2.033	-1.238	-2.158	-0.014
72	B	98	MET	0	0.001	0.023	5.002	0.433	0.545	-0.001	-0.014	-0.097	0.000
73	B	99	GLN	0	0.060	0.022	2.557	-1.773	0.364	3.915	-2.323	-3.730	-0.012
74	B	100	ASP	-1	-0.813	-0.914	3.942	-4.157	-3.888	0.002	-0.129	-0.142	0.001
75	B	101	ASN	0	-0.034	-0.015	5.839	-0.219	-0.219	0.000	0.000	0.000	0.000
76	B	102	GLY	0	0.000	-0.006	7.888	-0.196	-0.196	0.000	0.000	0.000	0.000
77	B	103	LYS	1	0.868	0.934	8.333	-0.827	-0.827	0.000	0.000	0.000	0.000
78	B	104	PRO	0	0.010	0.011	6.762	0.510	0.510	0.000	0.000	0.000	0.000
79	B	105	VAL	0	-0.016	0.007	4.619	0.080	0.156	-0.001	-0.007	-0.067	0.000
80	B	106	GLU	-1	-0.904	-0.956	7.339	0.014	0.014	0.000	0.000	0.000	0.000
81	B	107	GLY	0	0.028	0.000	10.359	0.043	0.043	0.000	0.000	0.000	0.000
82	B	108	HIS	0	-0.020	-0.008	12.816	-0.034	-0.034	0.000	0.000	0.000	0.000
83	B	109	ALA	0	0.003	-0.005	15.737	0.015	0.015	0.000	0.000	0.000	0.000
84	B	110	SER	0	-0.094	-0.045	17.866	-0.009	-0.009	0.000	0.000	0.000	0.000
85	B	111	GLN	0	-0.032	-0.034	17.695	0.000	0.000	0.000	0.000	0.000	0.000
86	B	112	MET	0	-0.014	0.028	12.887	0.007	0.007	0.000	0.000	0.000	0.000
87	B	113	HIS	1	0.779	0.856	14.301	0.065	0.065	0.000	0.000	0.000	0.000
88	B	114	TYR	0	0.006	-0.014	7.232	0.014	0.014	0.000	0.000	0.000	0.000
89	B	115	GLU	-1	-0.807	-0.874	11.254	-0.092	-0.092	0.000	0.000	0.000	0.000
90	B	116	LEU	0	0.048	0.015	10.140	-0.005	-0.005	0.000	0.000	0.000	0.000
91	B	117	ALA	0	-0.031	0.006	10.146	-0.022	-0.022	0.000	0.000	0.000	0.000
92	B	118	LYS	1	0.832	0.891	11.062	0.090	0.090	0.000	0.000	0.000	0.000
93	B	119	ASP	-1	-0.783	-0.854	4.914	-0.333	-0.203	-0.001	-0.005	-0.123	0.000
94	B	120	PHE	0	-0.012	-0.001	6.876	0.018	0.018	0.000	0.000	0.000	0.000
95	B	121	VAL	0	0.027	0.016	6.897	0.007	0.007	0.000	0.000	0.000	0.000
96	B	122	VAL	0	-0.046	-0.044	9.708	0.043	0.043	0.000	0.000	0.000	0.000
97	B	123	LEU	0	0.056	0.035	10.927	-0.012	-0.012	0.000	0.000	0.000	0.000
98	B	124	THR	0	-0.012	-0.006	14.870	0.012	0.012	0.000	0.000	0.000	0.000
99	B	125	GLY	0	0.013	0.008	18.669	-0.005	-0.005	0.000	0.000	0.000	0.000
100	B	126	ASN	0	-0.065	-0.049	20.544	0.002	0.002	0.000	0.000	0.000	0.000
101	B	127	ALA	0	0.013	0.024	16.391	0.002	0.002	0.000	0.000	0.000	0.000
102	B	128	TYR	0	-0.027	-0.050	16.311	0.002	0.002	0.000	0.000	0.000	0.000
103	B	129	LEU	0	-0.027	-0.012	8.977	-0.030	-0.030	0.000	0.000	0.000	0.000
104	B	130	GLN	0	0.007	0.018	11.416	-0.036	-0.036	0.000	0.000	0.000	0.000
105	B	131	GLN	0	0.052	0.029	5.429	0.310	0.310	0.000	0.000	0.000	0.000
106	B	132	VAL	0	0.039	0.008	9.827	-0.150	-0.150	0.000	0.000	0.000	0.000
107	B	133	ASP	-1	-0.874	-0.930	11.406	0.674	0.674	0.000	0.000	0.000	0.000
108	B	134	SER	0	-0.047	-0.034	11.799	-0.095	-0.095	0.000	0.000	0.000	0.000
109	B	135	ASN	0	-0.013	0.008	12.758	0.017	0.017	0.000	0.000	0.000	0.000
110	B	136	ILE	0	0.044	0.005	12.503	-0.033	-0.033	0.000	0.000	0.000	0.000
111	B	137	LYS	1	0.885	0.950	15.928	-0.158	-0.158	0.000	0.000	0.000	0.000
112	B	138	GLY	0	0.025	0.009	18.751	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	139	ASP	-1	-0.778	-0.874	20.049	0.049	0.049	0.000	0.000	0.000	0.000
114	B	140	LYS	1	0.922	0.955	17.040	-0.018	-0.018	0.000	0.000	0.000	0.000
115	B	141	ILE	0	-0.015	-0.002	12.371	0.011	0.011	0.000	0.000	0.000	0.000
116	B	142	THR	0	-0.053	-0.012	12.583	-0.025	-0.025	0.000	0.000	0.000	0.000
117	B	143	TYR	0	0.056	-0.009	3.283	-0.137	0.196	0.003	-0.091	-0.245	0.000
118	B	144	LEU	0	-0.012	0.012	7.810	-0.062	-0.062	0.000	0.000	0.000	0.000
119	B	145	VAL	0	0.103	0.040	2.078	1.551	-1.519	6.776	-1.531	-2.175	-0.006
120	B	146	LYS	1	0.839	0.920	2.026	-2.403	-1.237	2.044	-1.366	-1.844	0.012
121	B	147	GLU	-1	-0.863	-0.939	4.824	0.002	0.044	-0.001	-0.004	-0.036	0.000
122	B	148	GLN	0	-0.010	0.007	1.934	-1.558	-2.607	5.531	-2.476	-2.006	0.003
123	B	149	LYS	1	0.857	0.940	5.850	0.110	0.110	0.000	0.000	0.000	0.000
124	B	150	MET	0	-0.006	0.003	6.740	-0.086	-0.086	0.000	0.000	0.000	0.000
125	B	151	GLN	0	-0.065	-0.031	10.600	-0.011	-0.011	0.000	0.000	0.000	0.000
126	B	152	ALA	0	0.036	0.022	14.292	-0.007	-0.007	0.000	0.000	0.000	0.000
127	B	153	PHE	0	-0.048	-0.024	16.686	-0.004	-0.004	0.000	0.000	0.000	0.000
128	B	154	SER	0	0.020	0.004	20.378	0.005	0.005	0.000	0.000	0.000	0.000
129	B	155	ASP	-1	-0.834	-0.887	23.582	0.027	0.027	0.000	0.000	0.000	0.000
130	B	156	LYS	1	0.966	0.961	26.680	-0.019	-0.019	0.000	0.000	0.000	0.000
131	B	157	GLY	0	-0.031	-0.017	30.083	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	158	LYS	1	0.794	0.890	25.899	-0.038	-0.038	0.000	0.000	0.000	0.000
133	B	159	ARG	1	0.913	0.936	25.364	-0.074	-0.074	0.000	0.000	0.000	0.000
134	B	160	VAL	0	0.029	0.026	18.859	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	161	THR	0	-0.091	-0.031	20.616	-0.005	-0.005	0.000	0.000	0.000	0.000
136	B	162	THR	0	0.034	0.009	16.186	0.004	0.004	0.000	0.000	0.000	0.000
137	B	163	VAL	0	-0.044	-0.014	17.587	-0.021	-0.021	0.000	0.000	0.000	0.000
138	B	164	LEU	0	0.037	0.022	16.394	0.032	0.032	0.000	0.000	0.000	0.000
139	B	165	VAL	0	-0.004	0.002	16.363	-0.041	-0.041	0.000	0.000	0.000	0.000
140	B	166	PRO	0	0.038	0.021	17.787	0.028	0.028	0.000	0.000	0.000	0.000
141	B	167	SER	0	0.089	0.051	18.140	0.021	0.021	0.000	0.000	0.000	0.000
142	B	168	GLN	0	-0.081	-0.066	19.254	-0.030	-0.030	0.000	0.000	0.000	0.000
143	B	169	LEU	0	-0.066	-0.029	20.702	-0.018	-0.018	0.000	0.000	0.000	0.000
144	B	170	GLN	0	-0.070	-0.030	15.354	0.035	0.035	0.000	0.000	0.000	0.000
145	B	171	ASP	-1	-0.945	-0.959	14.669	0.339	0.339	0.000	0.000	0.000	0.000

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