FMO DATABASE

FMODB ID: 49J4N

Calculation Name: 2R2Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R2Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JKV1

Base Structure: X-ray

Registration Date: 2023-06-22

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	109
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-921358.725029
FMO2-HF: Nuclear repulsion	875646.474461
FMO2-HF: Total energy	-45712.250567
FMO2-MP2: Total energy	-45842.317603

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:22:TYR)

Summations of interaction energy for fragment #1(A:22:TYR)

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.
-38.117	-17.778	12.501	-10.231	-22.612	-0.045

Interaction energy analysis for fragmet #1(A:22:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.081 / q_NPA : -0.052

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	24	VAL	0	0.003	-0.004	2.836	-0.623	1.300	0.057	-0.823	-1.158	0.001
4	A	25	GLU	-1	-0.923	-0.974	2.394	-13.180	-8.228	2.712	-3.044	-4.620	-0.038
5	A	26	PHE	0	-0.014	-0.004	4.601	0.404	0.485	-0.001	-0.019	-0.061	0.000
6	A	27	ARG	1	0.856	0.908	7.575	0.917	0.917	0.000	0.000	0.000	0.000
7	A	28	ALA	0	0.028	0.000	9.877	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	29	GLY	0	0.041	0.045	11.379	0.097	0.097	0.000	0.000	0.000	0.000
9	A	30	LYS	1	0.847	0.908	13.244	-0.091	-0.091	0.000	0.000	0.000	0.000
10	A	31	MET	0	-0.045	-0.027	15.384	0.009	0.009	0.000	0.000	0.000	0.000
11	A	32	SER	0	-0.003	0.012	18.440	0.003	0.003	0.000	0.000	0.000	0.000
12	A	33	LEU	0	0.028	0.009	20.669	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	34	LYS	1	0.977	0.993	24.065	0.017	0.017	0.000	0.000	0.000	0.000
14	A	35	GLY	0	0.029	0.004	26.226	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	36	THR	0	0.017	0.002	28.556	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	37	THR	0	-0.025	-0.006	28.023	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	38	VAL	0	0.001	0.016	23.024	0.005	0.005	0.000	0.000	0.000	0.000
18	A	39	THR	0	-0.035	-0.024	23.690	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	40	PRO	0	0.003	-0.014	20.479	0.005	0.005	0.000	0.000	0.000	0.000
20	A	41	ASP	-1	-0.826	-0.887	16.948	0.083	0.083	0.000	0.000	0.000	0.000
21	A	42	LYS	1	0.946	0.949	17.861	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	43	ARG	1	0.758	0.850	14.234	-0.178	-0.178	0.000	0.000	0.000	0.000
23	A	44	LYS	1	0.943	0.972	12.502	-0.080	-0.080	0.000	0.000	0.000	0.000
24	A	45	GLY	0	0.066	0.019	9.817	0.112	0.112	0.000	0.000	0.000	0.000
25	A	46	LEU	0	-0.082	-0.039	2.882	-0.424	0.164	0.185	-0.151	-0.623	0.000
26	A	47	VAL	0	0.018	0.027	6.827	0.390	0.390	0.000	0.000	0.000	0.000
27	A	48	TYR	0	0.007	-0.009	2.501	-7.277	-1.966	7.531	-2.529	-10.314	0.003
28	A	49	ILE	0	0.004	0.013	3.133	-0.065	0.546	0.016	-0.142	-0.486	0.000
29	A	50	GLN	0	0.028	0.007	2.441	-8.835	-4.039	1.908	-2.646	-4.058	-0.019
30	A	51	GLN	0	-0.037	-0.015	3.697	-0.533	-0.376	0.014	-0.020	-0.151	0.000
31	A	52	THR	0	-0.068	-0.064	6.472	0.485	0.485	0.000	0.000	0.000	0.000
32	A	53	ASP	-1	-0.885	-0.951	8.572	0.436	0.436	0.000	0.000	0.000	0.000
33	A	54	ASP	-1	-0.816	-0.869	11.659	0.082	0.082	0.000	0.000	0.000	0.000
34	A	55	SER	0	-0.066	-0.038	11.472	-0.049	-0.049	0.000	0.000	0.000	0.000
35	A	56	LEU	0	-0.019	0.007	11.773	-0.068	-0.068	0.000	0.000	0.000	0.000
36	A	57	ILE	0	0.028	0.013	7.938	0.073	0.073	0.000	0.000	0.000	0.000
37	A	58	HIS	1	0.821	0.892	6.823	0.223	0.223	0.000	0.000	0.000	0.000
38	A	59	PHE	0	0.023	0.001	7.048	-0.043	-0.043	0.000	0.000	0.000	0.000
39	A	60	CYS	0	-0.041	-0.018	5.605	-0.163	-0.163	0.000	0.000	0.000	0.000
40	A	61	TRP	0	-0.047	-0.030	7.653	0.124	0.124	0.000	0.000	0.000	0.000
41	A	62	LYS	1	0.931	0.975	2.974	-9.674	-7.859	0.080	-0.851	-1.044	0.008
42	A	63	ASP	-1	-0.758	-0.869	7.271	0.235	0.235	0.000	0.000	0.000	0.000
43	A	64	ARG	1	0.893	0.933	7.593	0.091	0.091	0.000	0.000	0.000	0.000
44	A	65	THR	0	-0.077	-0.032	9.466	0.033	0.033	0.000	0.000	0.000	0.000
45	A	66	SER	0	-0.032	-0.028	12.242	0.043	0.043	0.000	0.000	0.000	0.000
46	A	67	GLY	0	0.002	0.014	8.032	0.021	0.021	0.000	0.000	0.000	0.000
47	A	68	THR	0	0.001	-0.008	7.152	0.280	0.280	0.000	0.000	0.000	0.000
48	A	69	VAL	0	-0.006	-0.010	4.379	0.116	0.221	-0.001	-0.006	-0.097	0.000
49	A	70	GLU	-1	-0.821	-0.869	7.369	0.055	0.055	0.000	0.000	0.000	0.000
50	A	71	ASP	-1	-0.871	-0.918	9.553	-0.042	-0.042	0.000	0.000	0.000	0.000
51	A	72	ASP	-1	-0.788	-0.893	8.439	-0.514	-0.514	0.000	0.000	0.000	0.000
52	A	73	LEU	0	-0.071	-0.034	9.874	0.064	0.064	0.000	0.000	0.000	0.000
53	A	74	ILE	0	0.037	0.027	11.521	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	75	ILE	0	-0.093	-0.048	12.359	0.011	0.011	0.000	0.000	0.000	0.000
55	A	76	PHE	0	0.009	0.002	13.209	0.004	0.004	0.000	0.000	0.000	0.000
56	A	77	PRO	0	0.034	0.009	15.301	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	78	ASP	-1	-0.829	-0.907	16.941	-0.159	-0.159	0.000	0.000	0.000	0.000
58	A	79	ASP	-1	-0.840	-0.893	17.177	-0.142	-0.142	0.000	0.000	0.000	0.000
59	A	80	CYS	0	-0.114	-0.066	15.586	0.016	0.016	0.000	0.000	0.000	0.000
60	A	81	GLU	-1	-0.862	-0.908	17.249	-0.246	-0.246	0.000	0.000	0.000	0.000
61	A	82	PHE	0	-0.027	-0.013	13.217	0.018	0.018	0.000	0.000	0.000	0.000
62	A	83	LYS	1	0.897	0.928	15.960	0.219	0.219	0.000	0.000	0.000	0.000
63	A	84	ARG	1	0.969	1.009	18.691	0.248	0.248	0.000	0.000	0.000	0.000
64	A	85	VAL	0	-0.016	-0.025	20.229	0.022	0.022	0.000	0.000	0.000	0.000
65	A	86	PRO	0	-0.014	-0.008	23.043	0.003	0.003	0.000	0.000	0.000	0.000
66	A	87	GLN	0	0.013	-0.010	25.922	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	88	CYS	0	-0.021	0.012	24.476	0.013	0.013	0.000	0.000	0.000	0.000
68	A	89	PRO	0	0.067	0.015	26.245	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	90	SER	0	-0.020	0.000	22.884	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	91	GLY	0	0.008	0.003	23.527	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	92	ARG	1	0.756	0.832	16.860	0.314	0.314	0.000	0.000	0.000	0.000
72	A	93	VAL	0	-0.012	0.000	18.271	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	94	TYR	0	-0.034	-0.043	15.914	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	95	VAL	0	-0.072	-0.040	17.853	0.030	0.030	0.000	0.000	0.000	0.000
75	A	96	LEU	0	0.062	0.043	13.129	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	97	LYS	1	0.831	0.901	16.544	0.184	0.184	0.000	0.000	0.000	0.000
77	A	98	PHE	0	0.109	0.039	16.339	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	99	LYS	1	0.808	0.888	20.085	0.226	0.226	0.000	0.000	0.000	0.000
79	A	100	ALA	0	0.033	0.025	23.097	0.011	0.011	0.000	0.000	0.000	0.000
80	A	101	GLY	0	0.047	0.018	24.335	0.001	0.001	0.000	0.000	0.000	0.000
81	A	102	SER	0	-0.075	-0.044	24.652	0.000	0.000	0.000	0.000	0.000	0.000
82	A	103	LYS	1	1.004	1.028	17.516	0.126	0.126	0.000	0.000	0.000	0.000
83	A	104	ARG	1	0.908	0.952	20.315	0.109	0.109	0.000	0.000	0.000	0.000
84	A	105	LEU	0	0.022	0.024	15.155	0.020	0.020	0.000	0.000	0.000	0.000
85	A	106	PHE	0	0.005	-0.004	17.510	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	107	PHE	0	0.036	0.014	12.829	0.014	0.014	0.000	0.000	0.000	0.000
87	A	108	TRP	0	-0.042	-0.013	15.699	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	109	MET	0	-0.015	0.011	12.877	0.001	0.001	0.000	0.000	0.000	0.000
89	A	110	GLN	0	-0.048	-0.043	12.937	0.062	0.062	0.000	0.000	0.000	0.000
90	A	111	GLU	-1	-0.778	-0.855	10.567	-0.753	-0.753	0.000	0.000	0.000	0.000
91	A	112	PRO	0	-0.025	-0.010	14.692	0.031	0.031	0.000	0.000	0.000	0.000
92	A	113	LYS	1	0.835	0.910	17.968	0.323	0.323	0.000	0.000	0.000	0.000
93	A	114	THR	0	0.058	0.008	17.635	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	115	ASP	-1	-0.856	-0.912	18.631	-0.354	-0.354	0.000	0.000	0.000	0.000
95	A	116	GLN	0	0.031	0.010	12.920	-0.095	-0.095	0.000	0.000	0.000	0.000
96	A	117	ASP	-1	-0.739	-0.828	14.512	-0.501	-0.501	0.000	0.000	0.000	0.000
97	A	118	GLU	-1	-0.834	-0.915	14.986	-0.431	-0.431	0.000	0.000	0.000	0.000
98	A	119	GLU	-1	-0.787	-0.862	13.179	-0.721	-0.721	0.000	0.000	0.000	0.000
99	A	120	HIS	0	0.023	0.007	10.680	-0.172	-0.172	0.000	0.000	0.000	0.000
100	A	121	CYS	0	-0.055	-0.018	11.035	-0.039	-0.039	0.000	0.000	0.000	0.000
101	A	122	ARG	1	0.900	0.936	13.384	0.534	0.534	0.000	0.000	0.000	0.000
102	A	123	LYS	1	0.939	0.963	8.960	1.109	1.109	0.000	0.000	0.000	0.000
103	A	124	VAL	0	-0.021	-0.005	8.785	-0.054	-0.054	0.000	0.000	0.000	0.000
104	A	125	ASN	0	-0.042	-0.036	10.229	0.111	0.111	0.000	0.000	0.000	0.000
105	A	126	GLU	-1	-0.882	-0.942	11.902	-0.682	-0.682	0.000	0.000	0.000	0.000
106	A	127	CYS	0	-0.028	-0.005	8.023	-0.080	-0.080	0.000	0.000	0.000	0.000
107	A	128	LEU	0	-0.065	-0.031	9.941	0.121	0.121	0.000	0.000	0.000	0.000
108	A	129	ASN	0	-0.054	-0.032	12.068	0.116	0.116	0.000	0.000	0.000	0.000
109	A	130	ASN	0	-0.012	0.018	11.704	0.039	0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:TYR)