FMO DATABASE

FMODB ID: 22Q8R

Calculation Name: 2R2C-B-Xray372

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

Total energy (hartree)

FMO2-HF: Electronic energy	-846172.859321
FMO2-HF: Nuclear repulsion	803503.940014
FMO2-HF: Total energy	-42668.919307
FMO2-MP2: Total energy	-42795.434956

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:53:ALA)

Summations of interaction energy for fragment #1(B:53: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.
-0.012	3.246	0.254	-1.356	-2.156	0.002

Interaction energy analysis for fragmet #1(B:53:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.008

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	55	ILE	0	-0.029	-0.019	3.276	-0.803	1.102	-0.004	-0.939	-0.962	0.003
4	B	56	ASN	0	-0.001	0.029	3.684	-0.997	-0.302	0.008	-0.223	-0.480	-0.001
5	B	57	ILE	0	-0.044	-0.022	5.702	0.144	0.144	0.000	0.000	0.000	0.000
6	B	58	PHE	0	-0.032	-0.020	8.907	-0.006	-0.006	0.000	0.000	0.000	0.000
7	B	59	ALA	0	0.032	-0.002	11.972	0.031	0.031	0.000	0.000	0.000	0.000
8	B	60	VAL	0	0.001	0.014	15.500	-0.006	-0.006	0.000	0.000	0.000	0.000
9	B	61	ALA	0	0.003	-0.001	18.939	0.008	0.008	0.000	0.000	0.000	0.000
10	B	62	GLU	-1	-0.958	-0.979	21.845	-0.091	-0.091	0.000	0.000	0.000	0.000
11	B	63	TYR	0	0.023	-0.005	25.455	0.004	0.004	0.000	0.000	0.000	0.000
12	B	64	THR	0	-0.081	-0.055	28.730	-0.003	-0.003	0.000	0.000	0.000	0.000
13	B	65	ASP	-1	-0.874	-0.941	31.164	-0.030	-0.030	0.000	0.000	0.000	0.000
14	B	66	THR	0	-0.021	-0.010	32.956	0.000	0.000	0.000	0.000	0.000	0.000
15	B	67	GLN	0	-0.042	-0.015	32.746	0.000	0.000	0.000	0.000	0.000	0.000
16	B	68	LYS	1	0.922	0.967	31.200	0.028	0.028	0.000	0.000	0.000	0.000
17	B	69	ILE	0	0.042	0.033	24.441	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	70	LYS	1	0.923	0.965	24.597	0.087	0.087	0.000	0.000	0.000	0.000
19	B	71	VAL	0	0.013	0.001	19.368	-0.004	-0.004	0.000	0.000	0.000	0.000
20	B	72	THR	0	-0.041	-0.016	19.823	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	73	VAL	0	0.031	0.006	14.096	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	74	LYS	1	0.939	0.985	13.503	0.283	0.283	0.000	0.000	0.000	0.000
23	B	75	GLY	0	0.053	0.024	10.193	-0.023	-0.023	0.000	0.000	0.000	0.000
24	B	76	LYS	1	0.915	0.951	8.754	0.769	0.769	0.000	0.000	0.000	0.000
25	B	77	ILE	0	0.000	-0.005	7.278	-0.222	-0.222	0.000	0.000	0.000	0.000
26	B	78	LEU	0	-0.068	-0.029	3.049	-0.112	0.365	0.251	-0.184	-0.544	0.000
27	B	79	GLU	-1	-0.917	-0.974	7.043	-0.423	-0.423	0.000	0.000	0.000	0.000
28	B	80	GLY	0	-0.001	-0.002	8.618	-0.172	-0.172	0.000	0.000	0.000	0.000
29	B	81	ASN	0	-0.057	-0.017	5.299	0.320	0.320	0.000	0.000	0.000	0.000
30	B	82	THR	0	-0.014	-0.007	8.380	0.060	0.060	0.000	0.000	0.000	0.000
31	B	83	LEU	0	-0.007	-0.020	7.096	0.067	0.067	0.000	0.000	0.000	0.000
32	B	84	PRO	0	-0.004	0.015	9.678	-0.041	-0.041	0.000	0.000	0.000	0.000
33	B	85	LYS	1	0.995	1.013	12.418	-0.090	-0.090	0.000	0.000	0.000	0.000
34	B	86	SER	0	0.017	-0.003	11.487	0.068	0.068	0.000	0.000	0.000	0.000
35	B	87	MET	0	-0.055	-0.001	13.810	-0.045	-0.045	0.000	0.000	0.000	0.000
36	B	88	VAL	0	0.007	0.004	13.816	0.008	0.008	0.000	0.000	0.000	0.000
37	B	89	GLN	0	-0.028	-0.005	15.040	0.018	0.018	0.000	0.000	0.000	0.000
38	B	90	VAL	0	0.012	-0.004	16.085	-0.010	-0.010	0.000	0.000	0.000	0.000
39	B	91	TYR	0	-0.035	-0.019	18.582	0.014	0.014	0.000	0.000	0.000	0.000
40	B	92	LEU	0	0.007	0.007	20.538	-0.012	-0.012	0.000	0.000	0.000	0.000
41	B	93	LEU	0	-0.034	-0.022	19.348	0.012	0.012	0.000	0.000	0.000	0.000
42	B	94	GLU	-1	-0.859	-0.934	23.725	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	95	ASP	-1	-0.946	-0.972	26.072	0.017	0.017	0.000	0.000	0.000	0.000
44	B	115	HIS	0	-0.005	-0.006	21.028	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	116	VAL	0	-0.014	-0.002	24.350	0.011	0.011	0.000	0.000	0.000	0.000
46	B	117	LEU	0	-0.011	-0.009	22.247	-0.008	-0.008	0.000	0.000	0.000	0.000
47	B	118	ARG	1	0.777	0.881	24.955	-0.009	-0.009	0.000	0.000	0.000	0.000
48	B	119	GLY	0	-0.007	-0.005	25.397	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	120	ALA	0	0.000	0.010	23.189	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	121	VAL	0	-0.026	-0.016	22.131	-0.003	-0.003	0.000	0.000	0.000	0.000
51	B	122	ASN	0	-0.018	-0.017	18.766	0.009	0.009	0.000	0.000	0.000	0.000
52	B	123	GLY	0	0.035	0.022	22.834	0.001	0.001	0.000	0.000	0.000	0.000
53	B	124	ILE	0	-0.026	-0.033	22.868	0.003	0.003	0.000	0.000	0.000	0.000
54	B	125	TRP	0	0.027	0.017	19.195	0.012	0.012	0.000	0.000	0.000	0.000
55	B	126	GLY	0	0.029	0.044	18.846	0.007	0.007	0.000	0.000	0.000	0.000
56	B	127	GLU	-1	-0.862	-0.905	18.745	-0.054	-0.054	0.000	0.000	0.000	0.000
57	B	128	GLU	-1	-0.909	-0.952	17.736	-0.020	-0.020	0.000	0.000	0.000	0.000
58	B	129	PHE	0	-0.020	-0.007	10.807	-0.037	-0.037	0.000	0.000	0.000	0.000
59	B	130	VAL	0	-0.007	0.003	15.341	0.006	0.006	0.000	0.000	0.000	0.000
60	B	131	ASN	0	0.058	0.018	11.601	-0.085	-0.085	0.000	0.000	0.000	0.000
61	B	132	LEU	0	-0.067	-0.043	12.915	0.027	0.027	0.000	0.000	0.000	0.000
62	B	133	LYS	1	0.953	1.002	14.852	0.123	0.123	0.000	0.000	0.000	0.000
63	B	134	ASP	-1	-0.892	-0.944	16.384	-0.219	-0.219	0.000	0.000	0.000	0.000
64	B	135	TYR	0	-0.072	-0.059	15.496	0.010	0.010	0.000	0.000	0.000	0.000
65	B	136	LEU	0	-0.011	-0.006	19.797	-0.007	-0.007	0.000	0.000	0.000	0.000
66	B	137	TYR	0	-0.058	-0.070	19.275	0.008	0.008	0.000	0.000	0.000	0.000
67	B	138	THR	0	-0.014	-0.014	24.246	-0.004	-0.004	0.000	0.000	0.000	0.000
68	B	139	TYR	0	0.029	0.009	26.330	0.005	0.005	0.000	0.000	0.000	0.000
69	B	140	ALA	0	-0.018	-0.002	28.420	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	141	VAL	0	0.003	0.002	28.367	0.004	0.004	0.000	0.000	0.000	0.000
71	B	142	GLU	-1	-0.874	-0.944	31.069	-0.010	-0.010	0.000	0.000	0.000	0.000
72	B	143	PRO	0	0.006	0.028	32.933	0.003	0.003	0.000	0.000	0.000	0.000
73	B	144	LEU	0	0.015	0.003	32.512	0.001	0.001	0.000	0.000	0.000	0.000
74	B	145	SER	0	0.022	-0.016	35.798	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	146	GLY	0	-0.019	0.000	39.570	0.001	0.001	0.000	0.000	0.000	0.000
76	B	147	MET	0	-0.044	-0.006	35.999	0.001	0.001	0.000	0.000	0.000	0.000
77	B	148	SER	0	-0.020	-0.010	38.531	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	149	PHE	0	0.041	0.017	31.433	0.001	0.001	0.000	0.000	0.000	0.000
79	B	150	VAL	0	0.010	0.007	32.364	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	151	ALA	0	0.045	0.022	30.921	0.001	0.001	0.000	0.000	0.000	0.000
81	B	152	GLU	-1	-0.919	-0.972	28.464	-0.031	-0.031	0.000	0.000	0.000	0.000
82	B	153	ASN	0	0.006	0.014	27.540	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	154	TYR	0	-0.011	0.005	26.121	0.006	0.006	0.000	0.000	0.000	0.000
84	B	155	SER	0	-0.049	-0.013	20.929	-0.006	-0.006	0.000	0.000	0.000	0.000
85	B	156	ILE	0	0.033	0.008	17.910	0.008	0.008	0.000	0.000	0.000	0.000
86	B	157	VAL	0	0.016	0.021	14.575	-0.011	-0.011	0.000	0.000	0.000	0.000
87	B	158	ALA	0	-0.010	-0.004	13.910	0.008	0.008	0.000	0.000	0.000	0.000
88	B	159	PHE	0	0.006	0.007	11.287	-0.015	-0.015	0.000	0.000	0.000	0.000
89	B	160	VAL	0	-0.011	-0.004	9.225	-0.024	-0.024	0.000	0.000	0.000	0.000
90	B	161	TYR	0	-0.026	-0.028	9.686	0.087	0.087	0.000	0.000	0.000	0.000
91	B	162	ASP	-1	-0.735	-0.838	11.233	0.281	0.281	0.000	0.000	0.000	0.000
92	B	163	VAL	0	-0.043	-0.034	12.736	-0.008	-0.008	0.000	0.000	0.000	0.000
93	B	164	GLN	0	-0.078	-0.045	15.770	-0.039	-0.039	0.000	0.000	0.000	0.000
94	B	165	THR	0	-0.010	-0.020	12.522	-0.022	-0.022	0.000	0.000	0.000	0.000
95	B	166	PHE	0	-0.033	-0.012	14.636	0.016	0.016	0.000	0.000	0.000	0.000
96	B	167	GLU	-1	-0.935	-0.949	7.543	1.586	1.586	0.000	0.000	0.000	0.000
97	B	168	VAL	0	-0.016	-0.018	8.906	-0.088	-0.088	0.000	0.000	0.000	0.000
98	B	169	TYR	0	-0.064	-0.070	5.550	0.175	0.175	0.000	0.000	0.000	0.000
99	B	170	ASP	-1	-0.806	-0.905	4.538	-0.621	-0.440	-0.001	-0.010	-0.170	0.000
100	B	171	VAL	0	-0.029	-0.024	6.857	0.048	0.048	0.000	0.000	0.000	0.000
101	B	172	VAL	0	-0.019	0.009	9.379	-0.052	-0.052	0.000	0.000	0.000	0.000
102	B	173	HIS	0	-0.042	-0.035	11.781	0.033	0.033	0.000	0.000	0.000	0.000
103	B	174	VAL	0	-0.033	-0.014	15.302	-0.017	-0.017	0.000	0.000	0.000	0.000
104	B	175	LYS	1	0.994	0.977	17.800	0.078	0.078	0.000	0.000	0.000	0.000
105	B	176	ILE	0	0.009	0.017	21.387	-0.010	-0.010	0.000	0.000	0.000	0.000
106	B	177	ASN	0	-0.037	-0.017	21.950	0.008	0.008	0.000	0.000	0.000	0.000
107	B	178	PRO	0	0.045	0.006	25.559	0.003	0.003	0.000	0.000	0.000	0.000
108	B	179	GLN	0	0.018	0.018	28.976	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	180	SER	0	-0.027	0.002	29.737	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:53:ALA)