FMO DATABASE

FMODB ID: 6628Z

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	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	-846731.070158
FMO2-HF: Nuclear repulsion	804061.6002
FMO2-HF: Total energy	-42669.469958
FMO2-MP2: Total energy	-42795.999403

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.
0.116	3.276	0.279	-1.344	-2.094	0.003

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 : 0.021 / q_NPA : 0.005

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	-0.027	-0.017	3.340	-0.924	1.009	-0.006	-0.957	-0.969	0.004
4	B	56	ASN	0	-0.027	0.012	3.735	-0.700	-0.136	0.006	-0.177	-0.393	-0.001
5	B	57	ILE	0	-0.035	-0.018	5.737	0.134	0.134	0.000	0.000	0.000	0.000
6	B	58	PHE	0	-0.017	-0.010	8.786	-0.008	-0.008	0.000	0.000	0.000	0.000
7	B	59	ALA	0	0.030	-0.002	11.995	0.030	0.030	0.000	0.000	0.000	0.000
8	B	60	VAL	0	-0.005	0.007	15.523	-0.007	-0.007	0.000	0.000	0.000	0.000
9	B	61	ALA	0	0.016	0.012	18.956	0.008	0.008	0.000	0.000	0.000	0.000
10	B	62	GLU	-1	-0.849	-0.919	21.863	-0.089	-0.089	0.000	0.000	0.000	0.000
11	B	63	TYR	0	0.025	-0.011	25.471	0.004	0.004	0.000	0.000	0.000	0.000
12	B	64	THR	0	-0.036	-0.033	28.701	-0.003	-0.003	0.000	0.000	0.000	0.000
13	B	65	ASP	-1	-0.886	-0.955	31.186	-0.030	-0.030	0.000	0.000	0.000	0.000
14	B	66	THR	0	-0.017	-0.008	32.975	-0.001	-0.001	0.000	0.000	0.000	0.000
15	B	67	GLN	0	-0.039	-0.021	32.780	-0.001	-0.001	0.000	0.000	0.000	0.000
16	B	68	LYS	1	0.882	0.956	31.203	0.029	0.029	0.000	0.000	0.000	0.000
17	B	69	ILE	0	0.034	0.031	24.621	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	70	LYS	1	0.824	0.911	24.677	0.088	0.088	0.000	0.000	0.000	0.000
19	B	71	VAL	0	0.015	-0.004	19.409	-0.005	-0.005	0.000	0.000	0.000	0.000
20	B	72	THR	0	-0.012	0.002	19.290	0.007	0.007	0.000	0.000	0.000	0.000
21	B	73	VAL	0	-0.005	-0.012	14.227	-0.010	-0.010	0.000	0.000	0.000	0.000
22	B	74	LYS	1	0.841	0.912	13.933	0.234	0.234	0.000	0.000	0.000	0.000
23	B	75	GLY	0	0.063	0.030	10.221	-0.025	-0.025	0.000	0.000	0.000	0.000
24	B	76	LYS	1	0.914	0.952	8.800	0.717	0.717	0.000	0.000	0.000	0.000
25	B	77	ILE	0	0.018	0.005	7.323	-0.207	-0.207	0.000	0.000	0.000	0.000
26	B	78	LEU	0	-0.066	-0.032	3.023	-0.172	0.321	0.280	-0.200	-0.573	0.000
27	B	79	GLU	-1	-0.922	-0.979	7.072	-0.305	-0.305	0.000	0.000	0.000	0.000
28	B	80	GLY	0	0.009	0.002	8.678	-0.143	-0.143	0.000	0.000	0.000	0.000
29	B	81	ASN	0	-0.050	-0.013	5.097	0.571	0.571	0.000	0.000	0.000	0.000
30	B	82	THR	0	-0.005	0.001	8.509	0.017	0.017	0.000	0.000	0.000	0.000
31	B	83	LEU	0	0.004	-0.011	7.129	0.105	0.105	0.000	0.000	0.000	0.000
32	B	84	PRO	0	0.008	0.021	9.805	-0.049	-0.049	0.000	0.000	0.000	0.000
33	B	85	LYS	1	0.857	0.920	12.431	-0.084	-0.084	0.000	0.000	0.000	0.000
34	B	86	SER	0	0.038	-0.003	11.520	0.056	0.056	0.000	0.000	0.000	0.000
35	B	87	MET	0	-0.062	-0.005	13.824	-0.041	-0.041	0.000	0.000	0.000	0.000
36	B	88	VAL	0	0.013	0.007	13.682	0.006	0.006	0.000	0.000	0.000	0.000
37	B	89	GLN	0	-0.034	-0.009	15.086	0.018	0.018	0.000	0.000	0.000	0.000
38	B	90	VAL	0	0.011	-0.003	16.125	-0.013	-0.013	0.000	0.000	0.000	0.000
39	B	91	TYR	0	-0.046	-0.032	18.593	0.011	0.011	0.000	0.000	0.000	0.000
40	B	92	LEU	0	0.009	0.012	20.563	-0.012	-0.012	0.000	0.000	0.000	0.000
41	B	93	LEU	0	-0.025	-0.016	19.354	0.011	0.011	0.000	0.000	0.000	0.000
42	B	94	GLU	-1	-0.775	-0.863	23.741	-0.014	-0.014	0.000	0.000	0.000	0.000
43	B	95	ASP	-1	-0.905	-0.954	25.406	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	115	HIS	0	-0.019	-0.025	22.234	0.002	0.002	0.000	0.000	0.000	0.000
45	B	116	VAL	0	-0.045	-0.006	24.379	0.009	0.009	0.000	0.000	0.000	0.000
46	B	117	LEU	0	-0.001	-0.004	22.300	-0.007	-0.007	0.000	0.000	0.000	0.000
47	B	118	ARG	1	0.771	0.866	24.961	0.003	0.003	0.000	0.000	0.000	0.000
48	B	119	GLY	0	0.000	0.000	25.423	0.000	0.000	0.000	0.000	0.000	0.000
49	B	120	ALA	0	0.000	0.006	23.219	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	121	VAL	0	-0.031	-0.017	22.132	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	122	ASN	0	-0.012	-0.014	18.826	0.007	0.007	0.000	0.000	0.000	0.000
52	B	123	GLY	0	0.036	0.025	22.884	0.002	0.002	0.000	0.000	0.000	0.000
53	B	124	ILE	0	-0.019	-0.030	22.881	0.002	0.002	0.000	0.000	0.000	0.000
54	B	125	TRP	0	0.034	0.024	19.113	0.009	0.009	0.000	0.000	0.000	0.000
55	B	126	GLY	0	0.036	0.048	18.859	0.005	0.005	0.000	0.000	0.000	0.000
56	B	127	GLU	-1	-0.784	-0.878	18.779	-0.053	-0.053	0.000	0.000	0.000	0.000
57	B	128	GLU	-1	-0.796	-0.869	17.754	0.008	0.008	0.000	0.000	0.000	0.000
58	B	129	PHE	0	-0.018	0.003	11.305	-0.035	-0.035	0.000	0.000	0.000	0.000
59	B	130	VAL	0	-0.004	0.004	15.402	0.009	0.009	0.000	0.000	0.000	0.000
60	B	131	ASN	0	0.050	0.008	11.835	-0.085	-0.085	0.000	0.000	0.000	0.000
61	B	132	LEU	0	-0.040	-0.027	13.091	0.024	0.024	0.000	0.000	0.000	0.000
62	B	133	LYS	1	0.860	0.965	14.900	0.099	0.099	0.000	0.000	0.000	0.000
63	B	134	ASP	-1	-0.850	-0.911	16.433	-0.199	-0.199	0.000	0.000	0.000	0.000
64	B	135	TYR	0	-0.074	-0.066	15.790	0.011	0.011	0.000	0.000	0.000	0.000
65	B	136	LEU	0	-0.001	-0.002	19.843	-0.008	-0.008	0.000	0.000	0.000	0.000
66	B	137	TYR	0	-0.044	-0.051	19.270	0.008	0.008	0.000	0.000	0.000	0.000
67	B	138	THR	0	-0.001	-0.007	24.287	-0.004	-0.004	0.000	0.000	0.000	0.000
68	B	139	TYR	0	0.016	0.002	26.383	0.005	0.005	0.000	0.000	0.000	0.000
69	B	140	ALA	0	-0.011	0.004	28.453	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	141	VAL	0	0.001	-0.003	28.411	0.003	0.003	0.000	0.000	0.000	0.000
71	B	142	GLU	-1	-0.860	-0.931	31.094	-0.015	-0.015	0.000	0.000	0.000	0.000
72	B	143	PRO	0	0.012	0.038	32.955	0.002	0.002	0.000	0.000	0.000	0.000
73	B	144	LEU	0	0.005	-0.003	32.666	0.002	0.002	0.000	0.000	0.000	0.000
74	B	145	SER	0	0.019	-0.017	35.818	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	146	GLY	0	-0.019	-0.002	39.590	0.001	0.001	0.000	0.000	0.000	0.000
76	B	147	MET	0	-0.041	-0.006	35.569	0.001	0.001	0.000	0.000	0.000	0.000
77	B	148	SER	0	0.009	0.003	38.186	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	149	PHE	0	0.023	0.011	31.410	0.001	0.001	0.000	0.000	0.000	0.000
79	B	150	VAL	0	0.007	0.002	32.376	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	151	ALA	0	0.044	0.025	31.036	0.000	0.000	0.000	0.000	0.000	0.000
81	B	152	GLU	-1	-0.902	-0.960	28.484	-0.038	-0.038	0.000	0.000	0.000	0.000
82	B	153	ASN	0	-0.038	-0.016	27.539	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	154	TYR	0	-0.074	-0.045	26.138	0.004	0.004	0.000	0.000	0.000	0.000
84	B	155	SER	0	-0.053	-0.017	20.923	-0.007	-0.007	0.000	0.000	0.000	0.000
85	B	156	ILE	0	0.024	0.000	18.005	0.008	0.008	0.000	0.000	0.000	0.000
86	B	157	VAL	0	0.008	0.015	14.687	-0.012	-0.012	0.000	0.000	0.000	0.000
87	B	158	ALA	0	-0.019	-0.004	14.053	0.011	0.011	0.000	0.000	0.000	0.000
88	B	159	PHE	0	0.003	0.008	11.321	-0.021	-0.021	0.000	0.000	0.000	0.000
89	B	160	VAL	0	-0.008	-0.004	9.262	-0.013	-0.013	0.000	0.000	0.000	0.000
90	B	161	TYR	0	-0.031	-0.032	9.698	0.069	0.069	0.000	0.000	0.000	0.000
91	B	162	ASP	-1	-0.739	-0.834	11.260	0.289	0.289	0.000	0.000	0.000	0.000
92	B	163	VAL	0	-0.044	-0.033	12.744	-0.011	-0.011	0.000	0.000	0.000	0.000
93	B	164	GLN	0	-0.073	-0.040	15.779	-0.031	-0.031	0.000	0.000	0.000	0.000
94	B	165	THR	0	-0.014	-0.023	12.549	-0.024	-0.024	0.000	0.000	0.000	0.000
95	B	166	PHE	0	-0.032	-0.011	14.603	0.011	0.011	0.000	0.000	0.000	0.000
96	B	167	GLU	-1	-0.934	-0.949	7.565	1.384	1.384	0.000	0.000	0.000	0.000
97	B	168	VAL	0	-0.011	-0.017	9.063	-0.068	-0.068	0.000	0.000	0.000	0.000
98	B	169	TYR	0	-0.071	-0.078	5.588	0.133	0.133	0.000	0.000	0.000	0.000
99	B	170	ASP	-1	-0.812	-0.900	4.548	-0.665	-0.495	-0.001	-0.010	-0.159	0.000
100	B	171	VAL	0	-0.030	-0.027	6.890	0.059	0.059	0.000	0.000	0.000	0.000
101	B	172	VAL	0	-0.015	0.006	9.387	-0.053	-0.053	0.000	0.000	0.000	0.000
102	B	173	HIS	0	-0.019	-0.017	11.792	0.028	0.028	0.000	0.000	0.000	0.000
103	B	174	VAL	0	-0.029	-0.014	15.307	-0.016	-0.016	0.000	0.000	0.000	0.000
104	B	175	LYS	1	0.996	0.980	17.804	0.088	0.088	0.000	0.000	0.000	0.000
105	B	176	ILE	0	0.004	0.015	21.394	-0.008	-0.008	0.000	0.000	0.000	0.000
106	B	177	ASN	0	-0.062	-0.026	21.754	0.006	0.006	0.000	0.000	0.000	0.000
107	B	178	PRO	0	0.055	0.007	25.565	0.003	0.003	0.000	0.000	0.000	0.000
108	B	179	GLN	0	-0.010	0.012	28.984	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	180	SER	0	-0.019	0.003	29.586	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)