FMO DATABASE

FMODB ID: 9Y5J2

Calculation Name: 2R2C-B-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R2C

Chain ID: B

ChEMBL ID:

UniProt ID: Q9S3Q1

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	113
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-858122.913944
FMO2-HF: Nuclear repulsion	815111.513174
FMO2-HF: Total energy	-43011.40077
FMO2-MP2: Total energy	-43138.998222

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:52:ACE )

Summations of interaction energy for fragment #1(B:52:ACE )

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.
0.342	1.053	-0.005	-0.322	-0.385	0

Interaction energy analysis for fragmet #1(B:52:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.014

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].
3	B	54	LYS	1	0.924	0.982	3.860	1.697	2.408	-0.005	-0.322	-0.385
4	B	55	ILE	0	-0.034	-0.020	6.806	0.391	0.391	0.000	0.000	0.000
5	B	56	ASN	0	0.006	0.031	8.930	-0.348	-0.348	0.000	0.000	0.000
6	B	57	ILE	0	-0.046	-0.022	11.245	0.143	0.143	0.000	0.000	0.000
7	B	58	PHE	0	-0.030	-0.018	14.059	-0.011	-0.011	0.000	0.000	0.000
8	B	59	ALA	0	0.028	-0.004	17.362	0.018	0.018	0.000	0.000	0.000
9	B	60	VAL	0	0.001	0.014	20.727	0.001	0.001	0.000	0.000	0.000
10	B	61	ALA	0	0.001	-0.002	24.119	0.004	0.004	0.000	0.000	0.000
11	B	62	GLU	-1	-0.960	-0.980	26.825	-0.103	-0.103	0.000	0.000	0.000
12	B	63	TYR	0	0.021	-0.007	30.424	0.000	0.000	0.000	0.000	0.000
13	B	64	THR	0	-0.077	-0.053	33.875	0.001	0.001	0.000	0.000	0.000
14	B	65	ASP	-1	-0.871	-0.940	36.267	-0.056	-0.056	0.000	0.000	0.000
15	B	66	THR	0	-0.020	-0.009	37.750	-0.004	-0.004	0.000	0.000	0.000
16	B	67	GLN	0	-0.043	-0.017	37.222	0.001	0.001	0.000	0.000	0.000
17	B	68	LYS	1	0.921	0.967	35.926	0.066	0.066	0.000	0.000	0.000
18	B	69	ILE	0	0.036	0.030	29.096	-0.001	-0.001	0.000	0.000	0.000
19	B	70	LYS	1	0.929	0.968	29.902	0.103	0.103	0.000	0.000	0.000
20	B	71	VAL	0	0.007	-0.003	24.435	-0.004	-0.004	0.000	0.000	0.000
21	B	72	THR	0	-0.037	-0.014	25.183	0.004	0.004	0.000	0.000	0.000
22	B	73	VAL	0	0.029	0.005	19.277	-0.013	-0.013	0.000	0.000	0.000
23	B	74	LYS	1	0.942	0.986	18.962	0.201	0.201	0.000	0.000	0.000
24	B	75	GLY	0	0.049	0.022	15.610	-0.037	-0.037	0.000	0.000	0.000
25	B	76	LYS	1	0.919	0.953	14.011	0.323	0.323	0.000	0.000	0.000
26	B	77	ILE	0	-0.003	-0.006	11.233	-0.100	-0.100	0.000	0.000	0.000
27	B	78	LEU	0	-0.065	-0.028	6.848	0.110	0.110	0.000	0.000	0.000
28	B	79	GLU	-1	-0.913	-0.972	10.390	0.005	0.005	0.000	0.000	0.000
29	B	80	GLY	0	0.003	0.000	10.429	0.018	0.018	0.000	0.000	0.000
30	B	81	ASN	0	-0.063	-0.020	6.814	0.061	0.061	0.000	0.000	0.000
31	B	82	THR	0	-0.010	-0.005	10.024	-0.010	-0.010	0.000	0.000	0.000
32	B	83	LEU	0	-0.012	-0.023	10.251	-0.059	-0.059	0.000	0.000	0.000
33	B	84	PRO	0	-0.001	0.016	11.523	0.046	0.046	0.000	0.000	0.000
34	B	85	LYS	1	0.997	1.016	14.643	0.081	0.081	0.000	0.000	0.000
35	B	86	SER	0	0.016	-0.003	14.594	-0.024	-0.024	0.000	0.000	0.000
36	B	87	MET	0	-0.051	0.000	17.037	0.029	0.029	0.000	0.000	0.000
37	B	88	VAL	0	0.007	0.004	17.626	-0.044	-0.044	0.000	0.000	0.000
38	B	89	GLN	0	-0.025	-0.003	19.020	0.028	0.028	0.000	0.000	0.000
39	B	90	VAL	0	0.007	-0.005	20.161	-0.025	-0.025	0.000	0.000	0.000
40	B	91	TYR	0	-0.032	-0.018	21.710	0.017	0.017	0.000	0.000	0.000
41	B	92	LEU	0	0.013	0.012	24.385	-0.008	-0.008	0.000	0.000	0.000
42	B	93	LEU	0	-0.044	-0.029	22.169	0.006	0.006	0.000	0.000	0.000
43	B	94	GLU	-1	-0.839	-0.928	26.853	-0.080	-0.080	0.000	0.000	0.000
44	B	95	ASP	-1	-0.974	-0.997	28.563	-0.104	-0.104	0.000	0.000	0.000
45	B	96	NME	0	0.001	0.018	29.418	0.006	0.006	0.000	0.000	0.000
46	B	114	ACE	0	0.014	-0.001	25.119	0.001	0.001	0.000	0.000	0.000
47	B	115	HIS	1	0.903	0.935	23.002	0.134	0.134	0.000	0.000	0.000
48	B	116	VAL	0	0.018	0.034	26.345	0.000	0.000	0.000	0.000	0.000
49	B	117	LEU	0	0.001	0.000	25.162	-0.005	-0.005	0.000	0.000	0.000
50	B	118	ARG	1	0.779	0.883	27.579	0.093	0.093	0.000	0.000	0.000
51	B	119	GLY	0	0.002	-0.001	28.726	0.008	0.008	0.000	0.000	0.000
52	B	120	ALA	0	0.001	0.009	26.784	-0.012	-0.012	0.000	0.000	0.000
53	B	121	VAL	0	-0.029	-0.018	26.467	0.007	0.007	0.000	0.000	0.000
54	B	122	ASN	0	-0.015	-0.015	23.051	0.008	0.008	0.000	0.000	0.000
55	B	123	GLY	0	0.038	0.023	26.861	-0.001	-0.001	0.000	0.000	0.000
56	B	124	ILE	0	-0.025	-0.033	26.577	-0.008	-0.008	0.000	0.000	0.000
57	B	125	TRP	0	0.030	0.019	21.904	-0.004	-0.004	0.000	0.000	0.000
58	B	126	GLY	0	0.026	0.042	22.457	-0.020	-0.020	0.000	0.000	0.000
59	B	127	GLU	-1	-0.860	-0.905	22.767	-0.117	-0.117	0.000	0.000	0.000
60	B	128	GLU	-1	-0.908	-0.951	21.375	-0.149	-0.149	0.000	0.000	0.000
61	B	129	PHE	0	-0.017	-0.005	15.298	-0.011	-0.011	0.000	0.000	0.000
62	B	130	VAL	0	-0.007	0.003	19.282	0.015	0.015	0.000	0.000	0.000
63	B	131	ASN	0	0.056	0.018	16.182	-0.050	-0.050	0.000	0.000	0.000
64	B	132	LEU	0	-0.064	-0.042	17.923	0.028	0.028	0.000	0.000	0.000
65	B	133	LYS	1	0.952	1.002	19.949	0.156	0.156	0.000	0.000	0.000
66	B	134	ASP	-1	-0.889	-0.944	21.655	-0.181	-0.181	0.000	0.000	0.000
67	B	135	TYR	0	-0.073	-0.059	20.483	0.009	0.009	0.000	0.000	0.000
68	B	136	LEU	0	-0.009	-0.005	25.004	-0.006	-0.006	0.000	0.000	0.000
69	B	137	TYR	0	-0.060	-0.071	24.116	0.000	0.000	0.000	0.000	0.000
70	B	138	THR	0	-0.012	-0.012	29.277	0.000	0.000	0.000	0.000	0.000
71	B	139	TYR	0	0.025	0.006	30.938	-0.002	-0.002	0.000	0.000	0.000
72	B	140	ALA	0	-0.011	0.001	33.069	0.002	0.002	0.000	0.000	0.000
73	B	141	VAL	0	-0.003	-0.001	32.643	-0.002	-0.002	0.000	0.000	0.000
74	B	142	GLU	-1	-0.869	-0.941	35.295	-0.059	-0.059	0.000	0.000	0.000
75	B	143	PRO	0	0.001	0.025	36.502	-0.005	-0.005	0.000	0.000	0.000
76	B	144	LEU	0	0.016	0.002	34.993	0.002	0.002	0.000	0.000	0.000
77	B	145	SER	0	0.025	-0.014	38.761	0.002	0.002	0.000	0.000	0.000
78	B	146	GLY	0	-0.016	0.002	42.517	0.001	0.001	0.000	0.000	0.000
79	B	147	MET	0	-0.046	-0.007	38.151	0.000	0.000	0.000	0.000	0.000
80	B	148	SER	0	-0.016	-0.008	41.477	0.000	0.000	0.000	0.000	0.000
81	B	149	PHE	0	0.039	0.016	35.432	-0.003	-0.003	0.000	0.000	0.000
82	B	150	VAL	0	0.014	0.009	35.587	0.002	0.002	0.000	0.000	0.000
83	B	151	ALA	0	0.049	0.023	34.820	-0.005	-0.005	0.000	0.000	0.000
84	B	152	GLU	-1	-0.914	-0.967	32.153	-0.082	-0.082	0.000	0.000	0.000
85	B	153	ASN	0	0.002	0.013	30.832	-0.006	-0.006	0.000	0.000	0.000
86	B	154	TYR	0	-0.011	0.002	29.539	-0.005	-0.005	0.000	0.000	0.000
87	B	155	SER	0	-0.066	-0.023	24.540	-0.008	-0.008	0.000	0.000	0.000
88	B	156	ILE	0	0.040	0.011	22.433	0.006	0.006	0.000	0.000	0.000
89	B	157	VAL	0	0.004	0.014	18.046	-0.014	-0.014	0.000	0.000	0.000
90	B	158	ALA	0	-0.005	-0.001	18.633	0.025	0.025	0.000	0.000	0.000
91	B	159	PHE	0	0.003	0.006	15.048	-0.049	-0.049	0.000	0.000	0.000
92	B	160	VAL	0	-0.006	-0.002	13.298	0.061	0.061	0.000	0.000	0.000
93	B	161	TYR	0	-0.025	-0.028	13.335	-0.074	-0.074	0.000	0.000	0.000
94	B	162	ASP	-1	-0.735	-0.838	13.395	-0.161	-0.161	0.000	0.000	0.000
95	B	163	VAL	0	-0.046	-0.035	15.275	0.023	0.023	0.000	0.000	0.000
96	B	164	GLN	0	-0.073	-0.042	17.835	0.014	0.014	0.000	0.000	0.000
97	B	165	THR	0	-0.007	-0.018	13.663	0.006	0.006	0.000	0.000	0.000
98	B	166	PHE	0	-0.036	-0.013	16.529	0.007	0.007	0.000	0.000	0.000
99	B	167	GLU	-1	-0.935	-0.950	8.326	-0.461	-0.461	0.000	0.000	0.000
100	B	168	VAL	0	-0.014	-0.019	11.914	-0.011	-0.011	0.000	0.000	0.000
101	B	169	TYR	0	-0.069	-0.071	8.134	-0.100	-0.100	0.000	0.000	0.000
102	B	170	ASP	-1	-0.797	-0.898	8.279	-1.311	-1.311	0.000	0.000	0.000
103	B	171	VAL	0	-0.035	-0.027	10.614	0.183	0.183	0.000	0.000	0.000
104	B	172	VAL	0	-0.010	0.013	13.314	-0.032	-0.032	0.000	0.000	0.000
105	B	173	HIS	0	-0.052	-0.042	16.033	0.029	0.029	0.000	0.000	0.000
106	B	174	VAL	0	-0.023	-0.010	19.054	0.004	0.004	0.000	0.000	0.000
107	B	175	LYS	1	0.986	0.973	22.031	0.134	0.134	0.000	0.000	0.000
108	B	176	ILE	0	0.009	0.016	25.600	-0.007	-0.007	0.000	0.000	0.000
109	B	177	ASN	0	-0.035	-0.017	26.808	0.007	0.007	0.000	0.000	0.000
110	B	178	PRO	0	0.048	0.008	30.236	0.002	0.002	0.000	0.000	0.000
111	B	179	GLN	0	0.014	0.008	33.853	-0.002	-0.002	0.000	0.000	0.000
112	B	180	SER	0	-0.062	-0.027	35.755	0.004	0.004	0.000	0.000	0.000
113	B	181	NME	0	0.041	0.040	33.200	0.003	0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:52:ACE )