FMO DATABASE

FMODB ID: ZY81N

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	OptAll
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	-845069.363535
FMO2-HF: Nuclear repulsion	802399.667696
FMO2-HF: Total energy	-42669.695839
FMO2-MP2: Total energy	-42796.150582

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.
0.086999999999999	3.342	0.619	-1.635	-2.237	-0.001

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 : 0.026 / 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	-0.015	-0.006	3.579	-1.182	0.987	-0.012	-1.161	-0.996	0.001
4	B	56	ASN	0	-0.060	-0.007	3.506	-0.647	-0.161	0.011	-0.165	-0.332	-0.001
5	B	57	ILE	0	-0.005	-0.001	6.064	0.065	0.065	0.000	0.000	0.000	0.000
6	B	58	PHE	0	-0.009	-0.006	8.826	0.004	0.004	0.000	0.000	0.000	0.000
7	B	59	ALA	0	0.020	-0.001	12.339	0.019	0.019	0.000	0.000	0.000	0.000
8	B	60	VAL	0	-0.005	0.005	15.836	-0.006	-0.006	0.000	0.000	0.000	0.000
9	B	61	ALA	0	0.029	0.018	19.330	0.006	0.006	0.000	0.000	0.000	0.000
10	B	62	GLU	-1	-0.829	-0.891	22.316	-0.055	-0.055	0.000	0.000	0.000	0.000
11	B	63	TYR	0	0.025	-0.007	25.971	0.004	0.004	0.000	0.000	0.000	0.000
12	B	64	THR	0	-0.028	-0.033	29.225	-0.003	-0.003	0.000	0.000	0.000	0.000
13	B	65	ASP	-1	-0.832	-0.915	31.757	-0.013	-0.013	0.000	0.000	0.000	0.000
14	B	66	THR	0	-0.025	-0.014	33.479	0.000	0.000	0.000	0.000	0.000	0.000
15	B	67	GLN	0	-0.031	-0.011	33.521	0.000	0.000	0.000	0.000	0.000	0.000
16	B	68	LYS	1	0.831	0.912	31.842	0.012	0.012	0.000	0.000	0.000	0.000
17	B	69	ILE	0	0.030	0.027	25.316	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	70	LYS	1	0.822	0.904	24.747	0.055	0.055	0.000	0.000	0.000	0.000
19	B	71	VAL	0	0.012	-0.004	20.190	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	72	THR	0	-0.017	-0.004	20.109	0.004	0.004	0.000	0.000	0.000	0.000
21	B	73	VAL	0	0.002	-0.008	14.704	-0.005	-0.005	0.000	0.000	0.000	0.000
22	B	74	LYS	1	0.852	0.910	14.448	0.159	0.159	0.000	0.000	0.000	0.000
23	B	75	GLY	0	0.061	0.031	10.759	-0.011	-0.011	0.000	0.000	0.000	0.000
24	B	76	LYS	1	0.878	0.936	9.208	0.586	0.586	0.000	0.000	0.000	0.000
25	B	77	ILE	0	0.045	0.021	7.612	-0.141	-0.141	0.000	0.000	0.000	0.000
26	B	78	LEU	0	-0.052	-0.021	2.654	-0.288	0.108	0.622	-0.273	-0.744	-0.001
27	B	79	GLU	-1	-0.933	-0.979	6.965	-0.262	-0.262	0.000	0.000	0.000	0.000
28	B	80	GLY	0	0.001	-0.001	8.442	-0.142	-0.142	0.000	0.000	0.000	0.000
29	B	81	ASN	0	-0.005	0.010	4.571	0.551	0.603	-0.001	-0.025	-0.025	0.000
30	B	82	THR	0	-0.021	-0.008	8.725	0.086	0.086	0.000	0.000	0.000	0.000
31	B	83	LEU	0	0.022	-0.003	7.508	0.022	0.022	0.000	0.000	0.000	0.000
32	B	84	PRO	0	0.014	0.026	10.384	-0.042	-0.042	0.000	0.000	0.000	0.000
33	B	85	LYS	1	0.836	0.911	12.947	-0.080	-0.080	0.000	0.000	0.000	0.000
34	B	86	SER	0	0.040	0.002	11.859	0.054	0.054	0.000	0.000	0.000	0.000
35	B	87	MET	0	-0.046	0.003	14.105	-0.042	-0.042	0.000	0.000	0.000	0.000
36	B	88	VAL	0	0.006	0.002	13.788	0.012	0.012	0.000	0.000	0.000	0.000
37	B	89	GLN	0	-0.039	0.001	15.198	0.009	0.009	0.000	0.000	0.000	0.000
38	B	90	VAL	0	0.017	-0.001	16.267	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	91	TYR	0	-0.057	-0.045	18.333	0.006	0.006	0.000	0.000	0.000	0.000
40	B	92	LEU	0	0.007	0.011	20.969	-0.007	-0.007	0.000	0.000	0.000	0.000
41	B	93	LEU	0	-0.023	-0.015	19.606	0.009	0.009	0.000	0.000	0.000	0.000
42	B	94	GLU	-1	-0.770	-0.858	24.165	0.005	0.005	0.000	0.000	0.000	0.000
43	B	95	ASP	-1	-0.898	-0.940	25.490	0.017	0.017	0.000	0.000	0.000	0.000
44	B	115	HIS	0	-0.031	-0.032	22.449	0.003	0.003	0.000	0.000	0.000	0.000
45	B	116	VAL	0	-0.033	0.001	24.068	0.009	0.009	0.000	0.000	0.000	0.000
46	B	117	LEU	0	0.004	-0.006	22.407	-0.005	-0.005	0.000	0.000	0.000	0.000
47	B	118	ARG	1	0.768	0.857	25.091	-0.017	-0.017	0.000	0.000	0.000	0.000
48	B	119	GLY	0	0.008	0.005	25.540	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	120	ALA	0	-0.005	0.004	23.048	0.000	0.000	0.000	0.000	0.000	0.000
50	B	121	VAL	0	-0.023	-0.011	22.607	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	122	ASN	0	-0.013	-0.014	19.000	0.004	0.004	0.000	0.000	0.000	0.000
52	B	123	GLY	0	0.028	0.020	23.137	0.001	0.001	0.000	0.000	0.000	0.000
53	B	124	ILE	0	-0.022	-0.029	22.767	0.004	0.004	0.000	0.000	0.000	0.000
54	B	125	TRP	0	0.037	0.027	19.008	0.009	0.009	0.000	0.000	0.000	0.000
55	B	126	GLY	0	0.044	0.044	18.882	0.009	0.009	0.000	0.000	0.000	0.000
56	B	127	GLU	-1	-0.787	-0.868	19.154	-0.026	-0.026	0.000	0.000	0.000	0.000
57	B	128	GLU	-1	-0.775	-0.867	17.797	0.037	0.037	0.000	0.000	0.000	0.000
58	B	129	PHE	0	-0.025	-0.007	11.575	-0.027	-0.027	0.000	0.000	0.000	0.000
59	B	130	VAL	0	-0.003	0.000	15.495	0.002	0.002	0.000	0.000	0.000	0.000
60	B	131	ASN	0	0.048	0.011	12.072	-0.064	-0.064	0.000	0.000	0.000	0.000
61	B	132	LEU	0	-0.032	-0.021	13.391	0.017	0.017	0.000	0.000	0.000	0.000
62	B	133	LYS	1	0.847	0.958	15.113	0.059	0.059	0.000	0.000	0.000	0.000
63	B	134	ASP	-1	-0.864	-0.914	16.690	-0.134	-0.134	0.000	0.000	0.000	0.000
64	B	135	TYR	0	-0.057	-0.054	16.214	0.007	0.007	0.000	0.000	0.000	0.000
65	B	136	LEU	0	-0.017	-0.012	20.193	-0.006	-0.006	0.000	0.000	0.000	0.000
66	B	137	TYR	0	-0.041	-0.047	19.754	0.007	0.007	0.000	0.000	0.000	0.000
67	B	138	THR	0	-0.002	-0.009	24.887	-0.004	-0.004	0.000	0.000	0.000	0.000
68	B	139	TYR	0	0.016	0.006	27.044	0.005	0.005	0.000	0.000	0.000	0.000
69	B	140	ALA	0	0.019	0.013	29.105	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	141	VAL	0	-0.020	-0.009	28.793	0.003	0.003	0.000	0.000	0.000	0.000
71	B	142	GLU	-1	-0.846	-0.908	31.512	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	143	PRO	0	0.016	0.027	33.300	0.002	0.002	0.000	0.000	0.000	0.000
73	B	144	LEU	0	0.007	-0.002	32.536	0.002	0.002	0.000	0.000	0.000	0.000
74	B	145	SER	0	-0.008	-0.026	35.886	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	146	GLY	0	-0.004	0.005	39.562	0.001	0.001	0.000	0.000	0.000	0.000
76	B	147	MET	0	-0.046	-0.010	35.250	0.000	0.000	0.000	0.000	0.000	0.000
77	B	148	SER	0	-0.015	-0.014	38.450	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	149	PHE	0	0.033	0.020	31.886	0.001	0.001	0.000	0.000	0.000	0.000
79	B	150	VAL	0	0.014	0.002	32.975	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	151	ALA	0	0.030	0.026	31.439	0.001	0.001	0.000	0.000	0.000	0.000
81	B	152	GLU	-1	-0.888	-0.957	29.106	-0.016	-0.016	0.000	0.000	0.000	0.000
82	B	153	ASN	0	-0.044	-0.021	27.971	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	154	TYR	0	-0.082	-0.047	26.703	0.004	0.004	0.000	0.000	0.000	0.000
84	B	155	SER	0	-0.049	-0.018	21.363	-0.005	-0.005	0.000	0.000	0.000	0.000
85	B	156	ILE	0	0.022	0.002	18.699	0.006	0.006	0.000	0.000	0.000	0.000
86	B	157	VAL	0	0.004	0.014	15.139	-0.009	-0.009	0.000	0.000	0.000	0.000
87	B	158	ALA	0	-0.006	-0.005	14.826	0.005	0.005	0.000	0.000	0.000	0.000
88	B	159	PHE	0	-0.011	0.006	11.414	-0.012	-0.012	0.000	0.000	0.000	0.000
89	B	160	VAL	0	-0.002	-0.008	9.248	-0.023	-0.023	0.000	0.000	0.000	0.000
90	B	161	TYR	0	-0.049	-0.045	9.705	0.079	0.079	0.000	0.000	0.000	0.000
91	B	162	ASP	-1	-0.737	-0.825	11.492	0.263	0.263	0.000	0.000	0.000	0.000
92	B	163	VAL	0	-0.043	-0.035	12.989	-0.008	-0.008	0.000	0.000	0.000	0.000
93	B	164	GLN	0	-0.084	-0.044	16.002	-0.034	-0.034	0.000	0.000	0.000	0.000
94	B	165	THR	0	-0.009	-0.019	12.458	-0.020	-0.020	0.000	0.000	0.000	0.000
95	B	166	PHE	0	-0.035	-0.013	14.529	0.012	0.012	0.000	0.000	0.000	0.000
96	B	167	GLU	-1	-0.927	-0.954	7.345	1.542	1.542	0.000	0.000	0.000	0.000
97	B	168	VAL	0	-0.010	-0.020	9.157	-0.067	-0.067	0.000	0.000	0.000	0.000
98	B	169	TYR	0	-0.058	-0.059	5.774	0.084	0.084	0.000	0.000	0.000	0.000
99	B	170	ASP	-1	-0.832	-0.918	4.457	-0.365	-0.213	-0.001	-0.011	-0.140	0.000
100	B	171	VAL	0	-0.038	-0.032	6.707	0.011	0.011	0.000	0.000	0.000	0.000
101	B	172	VAL	0	-0.010	0.011	9.752	-0.041	-0.041	0.000	0.000	0.000	0.000
102	B	173	HIS	0	-0.033	-0.032	12.126	0.021	0.021	0.000	0.000	0.000	0.000
103	B	174	VAL	0	-0.022	-0.008	15.684	-0.016	-0.016	0.000	0.000	0.000	0.000
104	B	175	LYS	1	0.998	0.987	18.470	0.048	0.048	0.000	0.000	0.000	0.000
105	B	176	ILE	0	-0.003	0.014	22.076	-0.006	-0.006	0.000	0.000	0.000	0.000
106	B	177	ASN	0	-0.052	-0.035	22.137	0.001	0.001	0.000	0.000	0.000	0.000
107	B	178	PRO	0	0.044	0.001	25.934	0.003	0.003	0.000	0.000	0.000	0.000
108	B	179	GLN	0	-0.020	0.007	29.369	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	180	SER	0	-0.037	-0.006	29.893	0.000	0.000	0.000	0.000	0.000	0.000

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