FMO DATABASE

FMODB ID: R52V8

Calculation Name: 2R2C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R2C

Chain ID: A

ChEMBL ID:

UniProt ID: Q9S3Q1

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	121
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1017921.677307
FMO2-HF: Nuclear repulsion	970228.560426
FMO2-HF: Total energy	-47693.116881
FMO2-MP2: Total energy	-47834.808969

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:36:LYS)

Summations of interaction energy for fragment #1(A:36:LYS)

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.
-51.781	-48.077	2.705	-2.188	-4.221	-0.017

Interaction energy analysis for fragmet #1(A:36:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.948 / q_NPA : 0.957

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	38	TYR	0	0.008	-0.004	2.498	-13.009	-9.387	2.706	-2.183	-4.145	-0.017
4	A	39	LYS	1	0.977	0.996	5.740	21.591	21.591	0.000	0.000	0.000	0.000
5	A	40	THR	0	-0.032	-0.038	9.423	-1.330	-1.330	0.000	0.000	0.000	0.000
6	A	41	TRP	0	-0.028	-0.017	11.862	0.323	0.323	0.000	0.000	0.000	0.000
7	A	42	ASP	-1	-0.847	-0.888	14.712	-17.906	-17.906	0.000	0.000	0.000	0.000
8	A	43	VAL	0	-0.022	-0.019	17.591	0.161	0.161	0.000	0.000	0.000	0.000
9	A	44	PRO	0	-0.014	-0.005	21.369	0.119	0.119	0.000	0.000	0.000	0.000
10	A	45	ILE	0	0.005	0.009	23.629	0.367	0.367	0.000	0.000	0.000	0.000
11	A	53	ALA	0	0.028	0.006	34.057	0.016	0.016	0.000	0.000	0.000	0.000
12	A	54	LYS	1	0.958	0.974	35.160	8.626	8.626	0.000	0.000	0.000	0.000
13	A	55	ILE	0	-0.008	0.008	32.068	0.178	0.178	0.000	0.000	0.000	0.000
14	A	56	ASN	0	-0.026	-0.003	33.303	0.151	0.151	0.000	0.000	0.000	0.000
15	A	57	ILE	0	-0.015	-0.010	28.064	0.134	0.134	0.000	0.000	0.000	0.000
16	A	58	PHE	0	-0.024	-0.012	30.753	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	59	ALA	0	0.027	-0.011	26.983	-0.192	-0.192	0.000	0.000	0.000	0.000
18	A	60	VAL	0	-0.005	0.010	28.891	0.183	0.183	0.000	0.000	0.000	0.000
19	A	61	ALA	0	0.013	0.005	24.139	-0.197	-0.197	0.000	0.000	0.000	0.000
20	A	62	GLU	-1	-0.949	-0.972	26.193	-10.334	-10.334	0.000	0.000	0.000	0.000
21	A	63	TYR	0	0.011	-0.011	20.062	-0.597	-0.597	0.000	0.000	0.000	0.000
22	A	64	THR	0	-0.043	-0.040	25.048	0.451	0.451	0.000	0.000	0.000	0.000
23	A	65	ASP	-1	-0.925	-0.955	23.834	-12.650	-12.650	0.000	0.000	0.000	0.000
24	A	66	THR	0	-0.002	-0.007	20.801	-0.254	-0.254	0.000	0.000	0.000	0.000
25	A	67	GLN	0	-0.043	-0.022	15.554	0.073	0.073	0.000	0.000	0.000	0.000
26	A	68	LYS	1	0.921	0.975	19.025	15.220	15.220	0.000	0.000	0.000	0.000
27	A	69	ILE	0	0.028	0.028	20.175	0.464	0.464	0.000	0.000	0.000	0.000
28	A	70	LYS	1	0.933	0.972	23.169	10.492	10.492	0.000	0.000	0.000	0.000
29	A	71	VAL	0	-0.007	-0.019	23.129	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	72	THR	0	-0.023	0.003	26.507	0.221	0.221	0.000	0.000	0.000	0.000
31	A	73	VAL	0	0.028	0.007	26.497	-0.157	-0.157	0.000	0.000	0.000	0.000
32	A	74	LYS	1	0.881	0.949	29.857	8.727	8.727	0.000	0.000	0.000	0.000
33	A	75	GLY	0	0.048	0.023	32.641	-0.137	-0.137	0.000	0.000	0.000	0.000
34	A	76	LYS	1	0.913	0.950	33.785	7.897	7.897	0.000	0.000	0.000	0.000
35	A	77	ILE	0	0.008	-0.007	36.715	-0.091	-0.091	0.000	0.000	0.000	0.000
36	A	78	LEU	0	-0.092	-0.026	37.419	0.218	0.218	0.000	0.000	0.000	0.000
37	A	79	GLU	-1	-0.888	-0.982	40.293	-7.020	-7.020	0.000	0.000	0.000	0.000
38	A	80	GLY	0	-0.032	0.001	43.918	0.030	0.030	0.000	0.000	0.000	0.000
39	A	81	ASN	0	-0.013	0.006	39.705	0.238	0.238	0.000	0.000	0.000	0.000
40	A	82	THR	0	-0.052	-0.022	41.156	-0.045	-0.045	0.000	0.000	0.000	0.000
41	A	83	LEU	0	-0.018	-0.020	33.319	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	84	PRO	0	0.014	0.023	34.718	0.112	0.112	0.000	0.000	0.000	0.000
43	A	85	LYS	1	0.982	0.992	32.896	8.794	8.794	0.000	0.000	0.000	0.000
44	A	86	SER	0	0.031	0.003	30.542	-0.166	-0.166	0.000	0.000	0.000	0.000
45	A	87	MET	0	-0.046	0.012	26.178	0.379	0.379	0.000	0.000	0.000	0.000
46	A	88	VAL	0	0.010	0.005	26.445	0.024	0.024	0.000	0.000	0.000	0.000
47	A	89	GLN	0	-0.034	0.004	20.134	-0.140	-0.140	0.000	0.000	0.000	0.000
48	A	90	VAL	0	0.011	-0.007	21.284	0.226	0.226	0.000	0.000	0.000	0.000
49	A	91	TYR	0	-0.037	-0.026	16.399	-0.641	-0.641	0.000	0.000	0.000	0.000
50	A	92	LEU	0	0.000	0.008	14.507	0.835	0.835	0.000	0.000	0.000	0.000
51	A	93	LEU	0	-0.031	-0.023	14.159	-1.473	-1.473	0.000	0.000	0.000	0.000
52	A	94	GLU	-1	-0.886	-0.960	11.043	-25.533	-25.533	0.000	0.000	0.000	0.000
53	A	95	ASP	-1	-0.912	-0.946	12.626	-17.866	-17.866	0.000	0.000	0.000	0.000
54	A	96	LYS	1	0.931	0.965	8.555	24.223	24.223	0.000	0.000	0.000	0.000
55	A	114	ASN	0	0.037	0.015	12.154	0.773	0.773	0.000	0.000	0.000	0.000
56	A	115	HIS	0	0.003	0.004	13.161	-1.443	-1.443	0.000	0.000	0.000	0.000
57	A	116	VAL	0	0.019	0.005	7.633	-0.275	-0.275	0.000	0.000	0.000	0.000
58	A	117	LEU	0	-0.031	-0.029	10.717	1.037	1.037	0.000	0.000	0.000	0.000
59	A	118	ARG	1	0.764	0.882	8.973	26.748	26.748	0.000	0.000	0.000	0.000
60	A	119	GLY	0	0.013	0.012	11.614	-1.258	-1.258	0.000	0.000	0.000	0.000
61	A	120	ALA	0	-0.023	-0.001	14.163	0.936	0.936	0.000	0.000	0.000	0.000
62	A	121	VAL	0	-0.024	-0.015	17.211	0.141	0.141	0.000	0.000	0.000	0.000
63	A	122	ASN	0	-0.024	-0.017	19.722	-0.331	-0.331	0.000	0.000	0.000	0.000
64	A	123	GLY	0	0.051	0.033	19.573	0.466	0.466	0.000	0.000	0.000	0.000
65	A	124	ILE	0	-0.011	-0.025	16.357	-0.221	-0.221	0.000	0.000	0.000	0.000
66	A	125	TRP	0	-0.013	0.003	19.698	0.581	0.581	0.000	0.000	0.000	0.000
67	A	126	GLY	0	0.056	0.055	22.228	0.505	0.505	0.000	0.000	0.000	0.000
68	A	127	GLU	-1	-0.854	-0.892	23.857	-11.330	-11.330	0.000	0.000	0.000	0.000
69	A	128	GLU	-1	-0.905	-0.965	27.530	-9.237	-9.237	0.000	0.000	0.000	0.000
70	A	129	PHE	0	-0.033	-0.012	30.572	0.065	0.065	0.000	0.000	0.000	0.000
71	A	130	VAL	0	-0.019	-0.006	31.925	0.295	0.295	0.000	0.000	0.000	0.000
72	A	131	ASN	0	0.067	0.023	35.415	-0.214	-0.214	0.000	0.000	0.000	0.000
73	A	132	LEU	0	-0.047	-0.030	36.910	0.167	0.167	0.000	0.000	0.000	0.000
74	A	133	LYS	1	0.952	1.004	32.737	9.796	9.796	0.000	0.000	0.000	0.000
75	A	134	ASP	-1	-0.858	-0.919	34.248	-8.946	-8.946	0.000	0.000	0.000	0.000
76	A	135	TYR	0	-0.051	-0.043	29.235	0.129	0.129	0.000	0.000	0.000	0.000
77	A	136	LEU	0	-0.011	-0.015	29.164	0.005	0.005	0.000	0.000	0.000	0.000
78	A	137	TYR	0	-0.068	-0.080	23.986	-0.162	-0.162	0.000	0.000	0.000	0.000
79	A	138	THR	0	-0.014	-0.010	24.091	0.102	0.102	0.000	0.000	0.000	0.000
80	A	139	TYR	0	0.021	0.005	14.841	-0.684	-0.684	0.000	0.000	0.000	0.000
81	A	140	ALA	0	-0.007	-0.008	17.444	0.508	0.508	0.000	0.000	0.000	0.000
82	A	141	VAL	0	0.004	0.006	15.121	-1.058	-1.058	0.000	0.000	0.000	0.000
83	A	142	GLU	-1	-0.866	-0.943	11.605	-21.045	-21.045	0.000	0.000	0.000	0.000
84	A	143	PRO	0	0.002	0.030	10.909	-1.163	-1.163	0.000	0.000	0.000	0.000
85	A	144	LEU	0	-0.004	-0.010	5.096	-2.196	-2.196	0.000	0.000	0.000	0.000
86	A	145	SER	0	0.016	-0.013	4.176	1.025	1.107	-0.001	-0.005	-0.076	0.000
87	A	146	GLY	0	-0.023	-0.004	5.606	-3.898	-3.898	0.000	0.000	0.000	0.000
88	A	147	MET	0	-0.054	-0.012	7.328	0.284	0.284	0.000	0.000	0.000	0.000
89	A	148	SER	0	-0.012	-0.007	9.701	0.480	0.480	0.000	0.000	0.000	0.000
90	A	149	PHE	0	0.026	0.008	13.066	-0.842	-0.842	0.000	0.000	0.000	0.000
91	A	150	VAL	0	0.012	0.012	15.124	0.975	0.975	0.000	0.000	0.000	0.000
92	A	151	ALA	0	0.046	0.024	17.149	-0.316	-0.316	0.000	0.000	0.000	0.000
93	A	152	GLU	-1	-0.911	-0.974	19.660	-14.848	-14.848	0.000	0.000	0.000	0.000
94	A	153	ASN	0	-0.010	0.005	14.656	1.143	1.143	0.000	0.000	0.000	0.000
95	A	154	TYR	0	-0.007	0.006	13.074	-1.375	-1.375	0.000	0.000	0.000	0.000
96	A	155	SER	0	-0.043	-0.005	17.454	1.164	1.164	0.000	0.000	0.000	0.000
97	A	156	ILE	0	0.009	-0.003	18.542	-0.871	-0.871	0.000	0.000	0.000	0.000
98	A	157	VAL	0	0.023	0.025	18.961	0.617	0.617	0.000	0.000	0.000	0.000
99	A	158	ALA	0	0.005	-0.001	21.569	-0.401	-0.401	0.000	0.000	0.000	0.000
100	A	159	PHE	0	0.009	0.000	20.089	0.271	0.271	0.000	0.000	0.000	0.000
101	A	160	VAL	0	0.008	0.009	25.333	-0.159	-0.159	0.000	0.000	0.000	0.000
102	A	161	TYR	0	-0.073	-0.053	23.690	0.090	0.090	0.000	0.000	0.000	0.000
103	A	162	ASP	-1	-0.754	-0.852	27.497	-9.385	-9.385	0.000	0.000	0.000	0.000
104	A	163	VAL	0	-0.049	-0.037	28.421	-0.270	-0.270	0.000	0.000	0.000	0.000
105	A	164	GLN	0	-0.063	-0.031	28.750	-0.249	-0.249	0.000	0.000	0.000	0.000
106	A	165	THR	0	0.005	0.000	29.836	-0.214	-0.214	0.000	0.000	0.000	0.000
107	A	166	PHE	0	-0.034	-0.016	24.701	-0.242	-0.242	0.000	0.000	0.000	0.000
108	A	167	GLU	-1	-0.939	-0.954	25.915	-9.711	-9.711	0.000	0.000	0.000	0.000
109	A	168	VAL	0	-0.010	-0.014	23.628	-0.040	-0.040	0.000	0.000	0.000	0.000
110	A	169	TYR	0	-0.078	-0.078	27.018	0.319	0.319	0.000	0.000	0.000	0.000
111	A	170	ASP	-1	-0.817	-0.913	28.730	-9.611	-9.611	0.000	0.000	0.000	0.000
112	A	171	VAL	0	-0.021	-0.019	23.526	-0.450	-0.450	0.000	0.000	0.000	0.000
113	A	172	VAL	0	-0.014	0.014	25.707	0.344	0.344	0.000	0.000	0.000	0.000
114	A	173	HIS	0	-0.033	-0.033	19.617	-0.097	-0.097	0.000	0.000	0.000	0.000
115	A	174	VAL	0	-0.037	-0.011	23.629	0.453	0.453	0.000	0.000	0.000	0.000
116	A	175	LYS	1	0.990	0.972	23.001	10.946	10.946	0.000	0.000	0.000	0.000
117	A	176	ILE	0	0.011	0.020	19.875	0.234	0.234	0.000	0.000	0.000	0.000
118	A	177	ASN	0	-0.023	-0.008	24.117	-0.213	-0.213	0.000	0.000	0.000	0.000
119	A	178	PRO	0	0.042	0.011	26.852	-0.301	-0.301	0.000	0.000	0.000	0.000
120	A	179	GLN	0	0.026	0.020	27.185	-0.133	-0.133	0.000	0.000	0.000	0.000
121	A	180	SER	0	-0.021	-0.003	29.768	0.146	0.146	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:LYS)