FMO DATABASE

FMODB ID: YY8M2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1264288.177392
FMO2-HF: Nuclear repulsion	1208468.083444
FMO2-HF: Total energy	-55820.093948
FMO2-MP2: Total energy	-55982.806339

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.
-22.697	-25.205	30.792	-13.509	-14.774	-0.038

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 : -0.014 / q_NPA : -0.012

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	-0.089	-0.065	2.710	1.033	3.512	0.925	-1.467	-1.938	-0.009
4	B	30	GLY	0	0.075	0.033	4.215	-0.226	-0.103	0.000	-0.012	-0.111	0.000
5	B	31	ASP	-1	-0.733	-0.836	3.095	-2.899	-2.310	0.044	-0.261	-0.371	-0.001
6	B	32	THR	0	-0.042	-0.048	4.826	0.119	0.119	0.000	0.000	0.000	0.000
7	B	33	ASP	-1	-0.911	-0.950	6.592	0.352	0.352	0.000	0.000	0.000	0.000
8	B	34	GLN	0	-0.095	-0.039	8.215	-0.103	-0.103	0.000	0.000	0.000	0.000
9	B	35	PRO	0	-0.011	-0.014	10.575	0.108	0.108	0.000	0.000	0.000	0.000
10	B	36	ILE	0	-0.026	-0.005	11.941	-0.040	-0.040	0.000	0.000	0.000	0.000
11	B	37	HIS	0	-0.018	0.003	13.524	0.003	0.003	0.000	0.000	0.000	0.000
12	B	38	ILE	0	-0.043	-0.039	15.440	0.014	0.014	0.000	0.000	0.000	0.000
13	B	39	GLU	-1	-0.939	-0.954	18.150	-0.099	-0.099	0.000	0.000	0.000	0.000
14	B	40	SER	0	-0.042	-0.047	21.040	0.014	0.014	0.000	0.000	0.000	0.000
15	B	41	ASP	-1	-0.844	-0.899	23.913	-0.009	-0.009	0.000	0.000	0.000	0.000
16	B	42	GLN	0	-0.027	-0.019	27.317	-0.007	-0.007	0.000	0.000	0.000	0.000
17	B	43	GLN	0	0.000	0.006	24.570	0.015	0.015	0.000	0.000	0.000	0.000
18	B	44	SER	0	-0.057	-0.031	26.845	-0.007	-0.007	0.000	0.000	0.000	0.000
19	B	45	LEU	0	0.010	0.001	26.531	0.013	0.013	0.000	0.000	0.000	0.000
20	B	46	ASP	-1	-0.864	-0.919	28.197	0.111	0.111	0.000	0.000	0.000	0.000
21	B	47	MET	0	0.016	-0.017	28.986	0.009	0.009	0.000	0.000	0.000	0.000
22	B	48	GLN	0	-0.072	-0.031	31.073	0.002	0.002	0.000	0.000	0.000	0.000
23	B	49	GLY	0	0.046	0.014	29.468	0.001	0.001	0.000	0.000	0.000	0.000
24	B	50	ASN	0	-0.071	-0.023	24.671	0.018	0.018	0.000	0.000	0.000	0.000
25	B	51	VAL	0	0.014	0.023	24.281	0.024	0.024	0.000	0.000	0.000	0.000
26	B	52	VAL	0	-0.016	-0.009	22.618	-0.020	-0.020	0.000	0.000	0.000	0.000
27	B	53	THR	0	-0.015	-0.013	22.666	0.026	0.026	0.000	0.000	0.000	0.000
28	B	54	PHE	0	0.025	0.010	21.244	-0.013	-0.013	0.000	0.000	0.000	0.000
29	B	55	THR	0	0.001	-0.020	23.922	0.011	0.011	0.000	0.000	0.000	0.000
30	B	56	GLY	0	0.015	0.019	25.586	-0.009	-0.009	0.000	0.000	0.000	0.000
31	B	57	ASN	0	0.019	0.003	21.929	0.009	0.009	0.000	0.000	0.000	0.000
32	B	58	VAL	0	-0.080	-0.030	19.346	-0.009	-0.009	0.000	0.000	0.000	0.000
33	B	59	ILE	0	0.006	0.011	16.279	0.003	0.003	0.000	0.000	0.000	0.000
34	B	60	VAL	0	-0.007	-0.013	13.281	0.017	0.017	0.000	0.000	0.000	0.000
35	B	61	THR	0	-0.037	-0.029	11.432	-0.040	-0.040	0.000	0.000	0.000	0.000
36	B	62	GLN	0	0.024	0.008	8.303	0.239	0.239	0.000	0.000	0.000	0.000
37	B	63	GLY	0	0.035	0.027	7.168	-0.021	-0.021	0.000	0.000	0.000	0.000
38	B	64	THR	0	-0.075	-0.070	4.898	-0.078	-0.078	0.000	0.000	0.000	0.000
39	B	65	ILE	0	-0.040	0.003	4.824	0.006	0.006	0.000	0.000	0.000	0.000
40	B	66	LYS	1	0.945	0.966	7.343	0.297	0.297	0.000	0.000	0.000	0.000
41	B	67	ILE	0	-0.032	-0.007	10.302	0.072	0.072	0.000	0.000	0.000	0.000
42	B	68	ASN	0	0.009	-0.010	13.080	-0.062	-0.062	0.000	0.000	0.000	0.000
43	B	69	ALA	0	-0.053	-0.030	16.631	0.033	0.033	0.000	0.000	0.000	0.000
44	B	70	ASP	-1	-0.786	-0.880	19.612	0.051	0.051	0.000	0.000	0.000	0.000
45	B	71	LYS	1	0.907	0.941	22.395	-0.162	-0.162	0.000	0.000	0.000	0.000
46	B	72	VAL	0	0.001	0.003	17.523	0.023	0.023	0.000	0.000	0.000	0.000
47	B	73	VAL	0	-0.027	-0.005	20.017	-0.026	-0.026	0.000	0.000	0.000	0.000
48	B	74	VAL	0	-0.008	0.006	17.701	0.041	0.041	0.000	0.000	0.000	0.000
49	B	75	THR	0	0.015	0.006	19.213	-0.028	-0.028	0.000	0.000	0.000	0.000
50	B	76	ARG	1	0.870	0.911	19.246	-0.195	-0.195	0.000	0.000	0.000	0.000
51	B	77	PRO	0	-0.009	0.001	19.466	-0.027	-0.027	0.000	0.000	0.000	0.000
52	B	78	GLY	0	0.032	0.020	21.904	0.024	0.024	0.000	0.000	0.000	0.000
53	B	79	GLY	0	0.029	-0.012	21.564	-0.023	-0.023	0.000	0.000	0.000	0.000
54	B	80	GLU	-1	-0.967	-0.952	21.165	0.268	0.268	0.000	0.000	0.000	0.000
55	B	81	GLN	0	-0.058	-0.039	19.279	0.007	0.007	0.000	0.000	0.000	0.000
56	B	82	GLY	0	0.044	0.003	15.542	0.061	0.061	0.000	0.000	0.000	0.000
57	B	83	LYS	1	0.856	0.911	15.707	-0.300	-0.300	0.000	0.000	0.000	0.000
58	B	84	GLU	-1	-0.808	-0.871	14.983	0.307	0.307	0.000	0.000	0.000	0.000
59	B	85	VAL	0	-0.034	-0.013	14.634	0.099	0.099	0.000	0.000	0.000	0.000
60	B	86	ILE	0	0.008	-0.001	13.258	-0.082	-0.082	0.000	0.000	0.000	0.000
61	B	87	ASP	-1	-0.787	-0.868	15.282	0.502	0.502	0.000	0.000	0.000	0.000
62	B	88	GLY	0	0.035	0.022	16.831	-0.054	-0.054	0.000	0.000	0.000	0.000
63	B	89	TYR	0	-0.055	-0.043	18.247	0.024	0.024	0.000	0.000	0.000	0.000
64	B	90	GLY	0	0.076	0.032	21.232	-0.022	-0.022	0.000	0.000	0.000	0.000
65	B	91	LYS	1	0.861	0.958	22.387	-0.086	-0.086	0.000	0.000	0.000	0.000
66	B	92	PRO	0	-0.050	-0.025	19.221	-0.016	-0.016	0.000	0.000	0.000	0.000
67	B	93	ALA	0	0.042	0.028	17.294	-0.023	-0.023	0.000	0.000	0.000	0.000
68	B	94	THR	0	-0.016	-0.030	14.857	0.004	0.004	0.000	0.000	0.000	0.000
69	B	95	PHE	0	0.001	-0.011	5.646	-0.008	-0.008	0.000	0.000	0.000	0.000
70	B	96	TYR	0	0.016	0.006	8.806	-0.129	-0.129	0.000	0.000	0.000	0.000
71	B	97	GLN	0	-0.020	-0.013	2.707	0.980	1.665	2.449	-1.092	-2.041	-0.008
72	B	98	MET	0	-0.018	0.000	4.909	0.378	0.378	0.000	0.000	0.000	0.000
73	B	99	GLN	0	0.047	0.021	1.783	-9.673	-14.647	13.501	-5.020	-3.507	-0.042
74	B	100	ASP	-1	-0.787	-0.901	3.719	-3.010	-2.587	0.000	-0.149	-0.275	0.000
75	B	101	ASN	0	-0.066	-0.028	5.780	0.874	0.874	0.000	0.000	0.000	0.000
76	B	102	GLY	0	0.024	0.008	7.839	0.588	0.588	0.000	0.000	0.000	0.000
77	B	103	LYS	1	0.841	0.919	7.651	1.835	1.835	0.000	0.000	0.000	0.000
78	B	104	PRO	0	0.034	0.022	6.827	-0.785	-0.785	0.000	0.000	0.000	0.000
79	B	105	VAL	0	-0.013	-0.001	4.021	0.044	0.139	-0.001	-0.019	-0.075	0.000
80	B	106	GLU	-1	-0.885	-0.935	7.218	-0.373	-0.373	0.000	0.000	0.000	0.000
81	B	107	GLY	0	0.027	-0.007	10.341	0.139	0.139	0.000	0.000	0.000	0.000
82	B	108	HIS	0	-0.026	-0.009	12.850	-0.059	-0.059	0.000	0.000	0.000	0.000
83	B	109	ALA	0	-0.028	-0.012	15.968	0.044	0.044	0.000	0.000	0.000	0.000
84	B	110	SER	0	-0.050	-0.040	18.314	-0.043	-0.043	0.000	0.000	0.000	0.000
85	B	111	GLN	0	-0.065	-0.041	18.547	-0.046	-0.046	0.000	0.000	0.000	0.000
86	B	112	MET	0	-0.014	0.008	13.293	0.073	0.073	0.000	0.000	0.000	0.000
87	B	113	HIS	1	0.791	0.867	14.808	-0.608	-0.608	0.000	0.000	0.000	0.000
88	B	114	TYR	0	0.000	-0.021	7.292	0.184	0.184	0.000	0.000	0.000	0.000
89	B	115	GLU	-1	-0.772	-0.867	11.448	0.592	0.592	0.000	0.000	0.000	0.000
90	B	116	LEU	0	0.050	0.028	9.713	0.183	0.183	0.000	0.000	0.000	0.000
91	B	117	ALA	0	-0.028	-0.005	10.033	0.128	0.128	0.000	0.000	0.000	0.000
92	B	118	LYS	1	0.813	0.892	10.676	-0.849	-0.849	0.000	0.000	0.000	0.000
93	B	119	ASP	-1	-0.787	-0.857	4.134	4.345	4.600	0.001	-0.054	-0.201	0.000
94	B	120	PHE	0	-0.037	-0.004	6.630	0.503	0.503	0.000	0.000	0.000	0.000
95	B	121	VAL	0	0.031	0.022	7.124	-0.351	-0.351	0.000	0.000	0.000	0.000
96	B	122	VAL	0	-0.047	-0.037	9.947	-0.017	-0.017	0.000	0.000	0.000	0.000
97	B	123	LEU	0	0.050	0.028	11.551	-0.088	-0.088	0.000	0.000	0.000	0.000
98	B	124	THR	0	-0.020	-0.021	15.552	0.005	0.005	0.000	0.000	0.000	0.000
99	B	125	GLY	0	0.043	0.021	19.375	-0.029	-0.029	0.000	0.000	0.000	0.000
100	B	126	ASN	0	-0.076	-0.041	21.553	-0.021	-0.021	0.000	0.000	0.000	0.000
101	B	127	ALA	0	-0.006	0.016	16.996	-0.019	-0.019	0.000	0.000	0.000	0.000
102	B	128	TYR	0	-0.026	-0.053	16.232	0.004	0.004	0.000	0.000	0.000	0.000
103	B	129	LEU	0	0.000	0.001	8.899	0.030	0.030	0.000	0.000	0.000	0.000
104	B	130	GLN	0	-0.010	0.005	11.076	0.071	0.071	0.000	0.000	0.000	0.000
105	B	131	GLN	0	0.058	0.032	5.151	-0.573	-0.573	0.000	0.000	0.000	0.000
106	B	132	VAL	0	0.037	0.017	9.211	0.072	0.072	0.000	0.000	0.000	0.000
107	B	133	ASP	-1	-0.835	-0.905	10.802	-0.156	-0.156	0.000	0.000	0.000	0.000
108	B	134	SER	0	-0.051	-0.043	11.542	0.134	0.134	0.000	0.000	0.000	0.000
109	B	135	ASN	0	-0.021	0.001	12.664	0.001	0.001	0.000	0.000	0.000	0.000
110	B	136	ILE	0	0.030	0.008	12.704	0.012	0.012	0.000	0.000	0.000	0.000
111	B	137	LYS	1	0.895	0.953	15.815	-0.083	-0.083	0.000	0.000	0.000	0.000
112	B	138	GLY	0	0.026	0.011	18.566	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	139	ASP	-1	-0.787	-0.876	20.647	0.203	0.203	0.000	0.000	0.000	0.000
114	B	140	LYS	1	0.920	0.968	17.549	-0.545	-0.545	0.000	0.000	0.000	0.000
115	B	141	ILE	0	-0.005	0.010	12.902	-0.015	-0.015	0.000	0.000	0.000	0.000
116	B	142	THR	0	-0.075	-0.034	12.951	-0.055	-0.055	0.000	0.000	0.000	0.000
117	B	143	TYR	0	0.051	-0.012	3.686	-0.863	-0.630	0.001	-0.052	-0.182	0.000
118	B	144	LEU	0	0.025	0.028	8.251	0.052	0.052	0.000	0.000	0.000	0.000
119	B	145	VAL	0	0.060	0.029	2.236	-0.686	-1.352	3.555	-0.903	-1.986	0.001
120	B	146	LYS	1	0.848	0.910	1.967	-4.745	-5.362	4.187	-1.650	-1.920	0.009
121	B	147	GLU	-1	-0.860	-0.926	5.472	0.296	0.296	0.000	0.000	0.000	0.000
122	B	148	GLN	0	-0.003	0.011	2.078	-6.784	-7.917	6.130	-2.830	-2.167	0.012
123	B	149	LYS	1	0.830	0.933	6.350	-2.098	-2.098	0.000	0.000	0.000	0.000
124	B	150	MET	0	-0.003	0.007	6.858	0.097	0.097	0.000	0.000	0.000	0.000
125	B	151	GLN	0	-0.020	-0.014	10.983	-0.114	-0.114	0.000	0.000	0.000	0.000
126	B	152	ALA	0	0.013	0.007	14.764	0.034	0.034	0.000	0.000	0.000	0.000
127	B	153	PHE	0	-0.013	-0.018	17.276	-0.041	-0.041	0.000	0.000	0.000	0.000
128	B	154	SER	0	0.016	-0.002	20.957	-0.005	-0.005	0.000	0.000	0.000	0.000
129	B	155	ASP	-1	-0.840	-0.898	23.994	0.222	0.222	0.000	0.000	0.000	0.000
130	B	156	LYS	1	0.944	0.954	27.310	-0.146	-0.146	0.000	0.000	0.000	0.000
131	B	157	GLY	0	-0.005	0.000	30.768	-0.008	-0.008	0.000	0.000	0.000	0.000
132	B	158	LYS	1	0.780	0.883	26.586	-0.190	-0.190	0.000	0.000	0.000	0.000
133	B	159	ARG	1	0.942	0.954	25.807	-0.150	-0.150	0.000	0.000	0.000	0.000
134	B	160	VAL	0	0.003	0.024	19.228	-0.007	-0.007	0.000	0.000	0.000	0.000
135	B	161	THR	0	-0.072	-0.028	20.807	-0.030	-0.030	0.000	0.000	0.000	0.000
136	B	162	THR	0	0.013	-0.009	16.457	0.024	0.024	0.000	0.000	0.000	0.000
137	B	163	VAL	0	-0.027	-0.002	17.595	-0.016	-0.016	0.000	0.000	0.000	0.000
138	B	164	LEU	0	0.024	0.013	15.964	0.002	0.002	0.000	0.000	0.000	0.000
139	B	165	VAL	0	-0.004	-0.003	16.014	0.007	0.007	0.000	0.000	0.000	0.000
140	B	166	PRO	0	0.020	0.015	17.492	-0.023	-0.023	0.000	0.000	0.000	0.000
141	B	167	SER	0	0.055	0.018	18.153	-0.030	-0.030	0.000	0.000	0.000	0.000
142	B	168	GLN	0	-0.066	-0.043	19.168	-0.011	-0.011	0.000	0.000	0.000	0.000
143	B	169	LEU	0	-0.053	-0.025	20.119	0.009	0.009	0.000	0.000	0.000	0.000
144	B	170	GLN	0	-0.043	-0.014	14.934	-0.045	-0.045	0.000	0.000	0.000	0.000
145	B	171	ASP	-1	-0.951	-0.966	13.874	-0.606	-0.606	0.000	0.000	0.000	0.000

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