FMO DATABASE

FMODB ID: 43Z8N

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	OptH
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	-1266309.993963
FMO2-HF: Nuclear repulsion	1210491.293113
FMO2-HF: Total energy	-55818.70085
FMO2-MP2: Total energy	-55981.569492

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.
-8.268	-17.077	38.059	-13.789	-15.457	-0.042

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 : -0.026 / q_NPA : -0.022

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	-0.086	-0.033	3.362	-0.573	1.131	0.059	-0.710	-1.053	-0.001
4	B	30	GLY	0	0.064	0.021	4.521	0.537	0.660	-0.001	-0.010	-0.112	0.000
5	B	31	ASP	-1	-0.755	-0.856	3.785	-2.432	-2.210	0.002	-0.039	-0.184	0.000
6	B	32	THR	0	-0.018	-0.026	5.130	0.262	0.262	0.000	0.000	0.000	0.000
7	B	33	ASP	-1	-0.936	-0.948	7.049	-0.623	-0.623	0.000	0.000	0.000	0.000
8	B	34	GLN	0	-0.093	-0.043	8.987	0.193	0.193	0.000	0.000	0.000	0.000
9	B	35	PRO	0	0.001	-0.018	11.069	0.034	0.034	0.000	0.000	0.000	0.000
10	B	36	ILE	0	-0.021	-0.006	11.994	-0.030	-0.030	0.000	0.000	0.000	0.000
11	B	37	HIS	0	-0.041	-0.007	13.942	0.064	0.064	0.000	0.000	0.000	0.000
12	B	38	ILE	0	-0.020	-0.017	15.805	0.000	0.000	0.000	0.000	0.000	0.000
13	B	39	GLU	-1	-0.929	-0.958	18.180	-0.079	-0.079	0.000	0.000	0.000	0.000
14	B	40	SER	0	-0.053	-0.038	20.858	0.004	0.004	0.000	0.000	0.000	0.000
15	B	41	ASP	-1	-0.893	-0.918	23.607	-0.028	-0.028	0.000	0.000	0.000	0.000
16	B	42	GLN	0	-0.031	-0.018	27.350	-0.004	-0.004	0.000	0.000	0.000	0.000
17	B	43	GLN	0	0.001	-0.014	24.816	-0.008	-0.008	0.000	0.000	0.000	0.000
18	B	44	SER	0	-0.073	-0.027	26.684	0.005	0.005	0.000	0.000	0.000	0.000
19	B	45	LEU	0	0.024	0.003	26.727	-0.005	-0.005	0.000	0.000	0.000	0.000
20	B	46	ASP	-1	-0.933	-0.944	28.123	-0.037	-0.037	0.000	0.000	0.000	0.000
21	B	47	MET	0	0.003	-0.022	29.127	-0.003	-0.003	0.000	0.000	0.000	0.000
22	B	48	GLN	0	-0.039	-0.015	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	-0.069	-0.031	25.015	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	51	VAL	0	0.008	0.011	24.140	-0.004	-0.004	0.000	0.000	0.000	0.000
26	B	52	VAL	0	0.000	0.003	22.262	0.002	0.002	0.000	0.000	0.000	0.000
27	B	53	THR	0	-0.013	-0.020	22.624	0.003	0.003	0.000	0.000	0.000	0.000
28	B	54	PHE	0	0.028	0.006	20.492	-0.005	-0.005	0.000	0.000	0.000	0.000
29	B	55	THR	0	-0.018	-0.028	23.165	0.009	0.009	0.000	0.000	0.000	0.000
30	B	56	GLY	0	0.073	0.036	24.859	-0.005	-0.005	0.000	0.000	0.000	0.000
31	B	57	ASN	0	0.014	0.024	22.134	0.014	0.014	0.000	0.000	0.000	0.000
32	B	58	VAL	0	-0.055	-0.040	18.596	-0.012	-0.012	0.000	0.000	0.000	0.000
33	B	59	ILE	0	0.012	0.013	15.836	0.010	0.010	0.000	0.000	0.000	0.000
34	B	60	VAL	0	-0.038	-0.025	12.724	-0.016	-0.016	0.000	0.000	0.000	0.000
35	B	61	THR	0	-0.030	-0.032	11.799	-0.003	-0.003	0.000	0.000	0.000	0.000
36	B	62	GLN	0	0.074	0.077	8.754	0.058	0.058	0.000	0.000	0.000	0.000
37	B	63	GLY	0	0.019	0.024	8.035	-0.185	-0.185	0.000	0.000	0.000	0.000
38	B	64	THR	0	-0.071	-0.064	5.505	0.279	0.279	0.000	0.000	0.000	0.000
39	B	65	ILE	0	-0.033	0.005	4.914	0.224	0.224	0.000	0.000	0.000	0.000
40	B	66	LYS	1	0.931	0.955	7.490	0.184	0.184	0.000	0.000	0.000	0.000
41	B	67	ILE	0	-0.010	-0.006	9.804	0.079	0.079	0.000	0.000	0.000	0.000
42	B	68	ASN	0	-0.018	0.008	12.908	-0.029	-0.029	0.000	0.000	0.000	0.000
43	B	69	ALA	0	-0.059	-0.043	16.534	0.026	0.026	0.000	0.000	0.000	0.000
44	B	70	ASP	-1	-0.856	-0.912	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	-0.005	-0.005	0.000	0.000	0.000	0.000
46	B	72	VAL	0	0.033	0.017	17.440	0.008	0.008	0.000	0.000	0.000	0.000
47	B	73	VAL	0	-0.017	-0.001	19.773	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	74	VAL	0	-0.003	0.002	17.791	0.000	0.000	0.000	0.000	0.000	0.000
49	B	75	THR	0	0.023	0.005	19.153	0.005	0.005	0.000	0.000	0.000	0.000
50	B	76	ARG	1	0.874	0.911	18.652	0.126	0.126	0.000	0.000	0.000	0.000
51	B	77	PRO	0	-0.003	0.006	19.693	0.003	0.003	0.000	0.000	0.000	0.000
52	B	78	GLY	0	0.015	0.025	21.929	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	79	GLY	0	0.042	-0.013	22.427	0.002	0.002	0.000	0.000	0.000	0.000
54	B	80	GLU	-1	-0.939	-0.940	21.521	-0.105	-0.105	0.000	0.000	0.000	0.000
55	B	81	GLN	0	-0.070	-0.045	19.352	-0.014	-0.014	0.000	0.000	0.000	0.000
56	B	82	GLY	0	0.055	-0.008	15.593	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	83	LYS	1	0.875	0.936	15.750	0.165	0.165	0.000	0.000	0.000	0.000
58	B	84	GLU	-1	-0.847	-0.899	15.301	-0.192	-0.192	0.000	0.000	0.000	0.000
59	B	85	VAL	0	-0.039	-0.020	14.874	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	86	ILE	0	0.030	0.016	12.792	0.002	0.002	0.000	0.000	0.000	0.000
61	B	87	ASP	-1	-0.799	-0.875	14.640	0.003	0.003	0.000	0.000	0.000	0.000
62	B	88	GLY	0	0.025	0.020	16.484	-0.011	-0.011	0.000	0.000	0.000	0.000
63	B	89	TYR	0	-0.030	-0.024	17.535	0.017	0.017	0.000	0.000	0.000	0.000
64	B	90	GLY	0	0.107	0.053	20.556	-0.010	-0.010	0.000	0.000	0.000	0.000
65	B	91	LYS	1	0.896	0.983	21.411	-0.087	-0.087	0.000	0.000	0.000	0.000
66	B	92	PRO	0	-0.086	-0.055	18.955	0.001	0.001	0.000	0.000	0.000	0.000
67	B	93	ALA	0	0.063	0.023	16.586	-0.008	-0.008	0.000	0.000	0.000	0.000
68	B	94	THR	0	-0.012	-0.022	14.680	0.022	0.022	0.000	0.000	0.000	0.000
69	B	95	PHE	0	0.027	0.006	5.175	-0.057	-0.057	0.000	0.000	0.000	0.000
70	B	96	TYR	0	-0.005	-0.006	8.837	0.095	0.095	0.000	0.000	0.000	0.000
71	B	97	GLN	0	0.029	-0.019	2.557	-2.535	-0.665	2.237	-1.618	-2.489	-0.020
72	B	98	MET	0	-0.002	0.027	5.003	0.646	0.755	-0.001	-0.014	-0.094	0.000
73	B	99	GLN	0	0.061	0.018	2.017	-6.121	-8.242	10.402	-3.820	-4.460	-0.006
74	B	100	ASP	-1	-0.791	-0.891	3.673	-5.375	-5.141	0.002	-0.095	-0.141	0.001
75	B	101	ASN	0	-0.030	-0.005	5.596	-0.022	-0.022	0.000	0.000	0.000	0.000
76	B	102	GLY	0	-0.004	-0.010	7.883	-0.131	-0.131	0.000	0.000	0.000	0.000
77	B	103	LYS	1	0.857	0.927	8.314	-0.821	-0.821	0.000	0.000	0.000	0.000
78	B	104	PRO	0	0.006	0.008	6.766	0.575	0.575	0.000	0.000	0.000	0.000
79	B	105	VAL	0	-0.005	0.014	4.465	0.098	0.179	-0.001	-0.011	-0.069	0.000
80	B	106	GLU	-1	-0.957	-0.985	7.348	0.079	0.079	0.000	0.000	0.000	0.000
81	B	107	GLY	0	0.017	-0.005	10.365	0.065	0.065	0.000	0.000	0.000	0.000
82	B	108	HIS	0	-0.028	-0.004	12.823	-0.051	-0.051	0.000	0.000	0.000	0.000
83	B	109	ALA	0	0.006	-0.009	15.701	0.022	0.022	0.000	0.000	0.000	0.000
84	B	110	SER	0	-0.087	-0.030	17.872	-0.019	-0.019	0.000	0.000	0.000	0.000
85	B	111	GLN	0	-0.014	-0.015	17.759	-0.011	-0.011	0.000	0.000	0.000	0.000
86	B	112	MET	0	-0.012	0.031	12.828	0.032	0.032	0.000	0.000	0.000	0.000
87	B	113	HIS	1	0.760	0.846	14.364	-0.031	-0.031	0.000	0.000	0.000	0.000
88	B	114	TYR	0	-0.032	-0.055	7.413	0.056	0.056	0.000	0.000	0.000	0.000
89	B	115	GLU	-1	-0.801	-0.872	11.402	-0.046	-0.046	0.000	0.000	0.000	0.000
90	B	116	LEU	0	0.053	0.015	10.247	0.007	0.007	0.000	0.000	0.000	0.000
91	B	117	ALA	0	-0.035	0.005	10.182	-0.034	-0.034	0.000	0.000	0.000	0.000
92	B	118	LYS	1	0.834	0.892	11.081	0.016	0.016	0.000	0.000	0.000	0.000
93	B	119	ASP	-1	-0.794	-0.870	4.537	-0.143	0.034	-0.001	-0.019	-0.158	0.000
94	B	120	PHE	0	-0.013	-0.006	7.028	0.114	0.114	0.000	0.000	0.000	0.000
95	B	121	VAL	0	0.047	0.024	7.113	-0.047	-0.047	0.000	0.000	0.000	0.000
96	B	122	VAL	0	-0.052	-0.043	9.837	0.062	0.062	0.000	0.000	0.000	0.000
97	B	123	LEU	0	0.035	0.023	11.234	-0.037	-0.037	0.000	0.000	0.000	0.000
98	B	124	THR	0	-0.034	-0.017	14.939	0.007	0.007	0.000	0.000	0.000	0.000
99	B	125	GLY	0	0.048	0.022	18.744	-0.009	-0.009	0.000	0.000	0.000	0.000
100	B	126	ASN	0	-0.064	-0.051	20.571	0.004	0.004	0.000	0.000	0.000	0.000
101	B	127	ALA	0	0.017	0.025	16.395	0.003	0.003	0.000	0.000	0.000	0.000
102	B	128	TYR	0	-0.026	-0.058	15.602	-0.011	-0.011	0.000	0.000	0.000	0.000
103	B	129	LEU	0	-0.015	-0.006	9.061	-0.036	-0.036	0.000	0.000	0.000	0.000
104	B	130	GLN	0	0.039	0.037	11.539	-0.108	-0.108	0.000	0.000	0.000	0.000
105	B	131	GLN	0	0.062	0.025	5.927	0.323	0.323	0.000	0.000	0.000	0.000
106	B	132	VAL	0	0.027	0.009	10.033	-0.213	-0.213	0.000	0.000	0.000	0.000
107	B	133	ASP	-1	-0.904	-0.954	11.378	0.860	0.860	0.000	0.000	0.000	0.000
108	B	134	SER	0	-0.049	-0.018	11.723	-0.140	-0.140	0.000	0.000	0.000	0.000
109	B	135	ASN	0	0.020	0.019	12.995	0.039	0.039	0.000	0.000	0.000	0.000
110	B	136	ILE	0	0.064	0.016	12.866	-0.058	-0.058	0.000	0.000	0.000	0.000
111	B	137	LYS	1	0.883	0.949	16.124	-0.262	-0.262	0.000	0.000	0.000	0.000
112	B	138	GLY	0	0.016	0.002	18.951	-0.011	-0.011	0.000	0.000	0.000	0.000
113	B	139	ASP	-1	-0.780	-0.875	20.212	0.129	0.129	0.000	0.000	0.000	0.000
114	B	140	LYS	1	0.934	0.958	17.002	-0.134	-0.134	0.000	0.000	0.000	0.000
115	B	141	ILE	0	-0.015	0.000	12.465	0.003	0.003	0.000	0.000	0.000	0.000
116	B	142	THR	0	-0.085	-0.034	12.729	-0.039	-0.039	0.000	0.000	0.000	0.000
117	B	143	TYR	0	0.071	0.017	3.481	-0.183	0.100	0.001	-0.058	-0.225	0.000
118	B	144	LEU	0	-0.016	0.003	7.976	-0.044	-0.044	0.000	0.000	0.000	0.000
119	B	145	VAL	0	0.121	0.063	1.900	8.869	-6.374	23.379	-4.915	-3.220	-0.010
120	B	146	LYS	1	0.838	0.908	2.314	-1.945	-0.238	0.573	-1.039	-1.240	0.004
121	B	147	GLU	-1	-0.857	-0.947	4.824	0.020	0.076	-0.001	-0.004	-0.051	0.000
122	B	148	GLN	0	-0.042	-0.013	2.392	0.440	2.429	1.409	-1.437	-1.961	-0.010
123	B	149	LYS	1	0.877	0.958	5.754	-0.054	-0.054	0.000	0.000	0.000	0.000
124	B	150	MET	0	-0.007	-0.006	7.054	-0.070	-0.070	0.000	0.000	0.000	0.000
125	B	151	GLN	0	-0.058	-0.023	10.645	-0.062	-0.062	0.000	0.000	0.000	0.000
126	B	152	ALA	0	0.034	0.023	14.336	0.009	0.009	0.000	0.000	0.000	0.000
127	B	153	PHE	0	-0.038	-0.019	16.867	-0.019	-0.019	0.000	0.000	0.000	0.000
128	B	154	SER	0	0.009	-0.003	20.463	0.010	0.010	0.000	0.000	0.000	0.000
129	B	155	ASP	-1	-0.835	-0.889	23.691	0.091	0.091	0.000	0.000	0.000	0.000
130	B	156	LYS	1	0.968	0.963	26.783	-0.056	-0.056	0.000	0.000	0.000	0.000
131	B	157	GLY	0	-0.036	-0.021	30.179	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	158	LYS	1	0.794	0.895	25.947	-0.105	-0.105	0.000	0.000	0.000	0.000
133	B	159	ARG	1	0.908	0.931	25.493	-0.134	-0.134	0.000	0.000	0.000	0.000
134	B	160	VAL	0	0.039	0.031	19.005	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	161	THR	0	-0.085	-0.029	20.784	-0.016	-0.016	0.000	0.000	0.000	0.000
136	B	162	THR	0	0.033	0.012	16.515	0.019	0.019	0.000	0.000	0.000	0.000
137	B	163	VAL	0	-0.053	-0.017	17.786	-0.038	-0.038	0.000	0.000	0.000	0.000
138	B	164	LEU	0	0.020	0.013	16.201	0.053	0.053	0.000	0.000	0.000	0.000
139	B	165	VAL	0	-0.008	0.001	16.458	-0.056	-0.056	0.000	0.000	0.000	0.000
140	B	166	PRO	0	0.059	0.026	17.979	0.027	0.027	0.000	0.000	0.000	0.000
141	B	167	SER	0	0.072	0.026	18.112	0.020	0.020	0.000	0.000	0.000	0.000
142	B	168	GLN	0	-0.075	-0.056	19.310	-0.038	-0.038	0.000	0.000	0.000	0.000
143	B	169	LEU	0	-0.066	-0.028	20.798	-0.021	-0.021	0.000	0.000	0.000	0.000
144	B	170	GLN	0	-0.062	-0.020	15.210	0.049	0.049	0.000	0.000	0.000	0.000
145	B	171	ASP	-1	-0.948	-0.960	14.625	0.407	0.407	0.000	0.000	0.000	0.000

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