FMO DATABASE

FMODB ID: 4JVZN

Calculation Name: 2R6U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R6U

Chain ID: A

ChEMBL ID:

UniProt ID: Q0S814

Base Structure: X-ray

Registration Date: 2023-09-23

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	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1019790.052116
FMO2-HF: Nuclear repulsion	969077.62843
FMO2-HF: Total energy	-50712.423685
FMO2-MP2: Total energy	-50856.63632

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:-4:LEU)

Summations of interaction energy for fragment #1(A:-4:LEU)

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.
-4.177	-0.085	1.1	-1.904	-3.288	-0.009

Interaction energy analysis for fragmet #1(A:-4:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.022

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	-2	PHE	0	0.056	0.020	2.644	-3.879	0.213	1.100	-1.904	-3.288	-0.009
4	A	-1	GLN	0	0.059	0.041	5.861	0.391	0.391	0.000	0.000	0.000	0.000
5	A	0	GLY	0	0.064	0.053	9.500	0.020	0.020	0.000	0.000	0.000	0.000
6	A	1	MET	0	-0.021	-0.017	9.221	-0.227	-0.227	0.000	0.000	0.000	0.000
7	A	2	THR	0	-0.003	0.001	11.017	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	3	GLY	0	-0.021	-0.016	9.463	-0.105	-0.105	0.000	0.000	0.000	0.000
9	A	4	ARG	1	0.856	0.923	8.759	0.769	0.769	0.000	0.000	0.000	0.000
10	A	5	ILE	0	0.033	0.019	10.177	0.071	0.071	0.000	0.000	0.000	0.000
11	A	6	VAL	0	-0.046	-0.033	12.631	-0.049	-0.049	0.000	0.000	0.000	0.000
12	A	7	HIS	0	0.011	0.020	15.192	0.006	0.006	0.000	0.000	0.000	0.000
13	A	8	PHE	0	-0.010	0.001	17.892	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	9	GLU	-1	-0.771	-0.869	20.369	-0.102	-0.102	0.000	0.000	0.000	0.000
15	A	10	ILE	0	0.006	-0.008	23.953	0.004	0.004	0.000	0.000	0.000	0.000
16	A	11	PRO	0	-0.018	0.016	26.637	0.002	0.002	0.000	0.000	0.000	0.000
17	A	12	PHE	0	-0.031	-0.010	29.853	0.002	0.002	0.000	0.000	0.000	0.000
18	A	13	ASP	-1	-0.843	-0.910	33.273	-0.045	-0.045	0.000	0.000	0.000	0.000
19	A	14	ASP	-1	-0.863	-0.921	36.621	-0.045	-0.045	0.000	0.000	0.000	0.000
20	A	15	GLY	0	0.105	0.049	35.859	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	16	ASP	-1	-0.807	-0.895	36.120	-0.062	-0.062	0.000	0.000	0.000	0.000
22	A	17	ARG	1	0.843	0.925	37.766	0.045	0.045	0.000	0.000	0.000	0.000
23	A	18	ALA	0	-0.005	-0.004	32.903	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	19	ARG	1	0.758	0.828	33.203	0.061	0.061	0.000	0.000	0.000	0.000
25	A	20	ALA	0	-0.021	0.004	33.969	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	21	PHE	0	-0.003	0.007	30.192	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	22	TYR	0	0.037	-0.002	27.327	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	23	ARG	1	0.856	0.935	30.114	0.070	0.070	0.000	0.000	0.000	0.000
29	A	24	ASP	-1	-0.923	-0.971	32.365	-0.069	-0.069	0.000	0.000	0.000	0.000
30	A	25	ALA	0	-0.083	-0.029	30.644	0.001	0.001	0.000	0.000	0.000	0.000
31	A	26	PHE	0	-0.060	-0.042	26.716	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	27	GLY	0	0.008	0.017	27.945	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	28	TRP	0	-0.006	-0.005	23.822	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	29	ALA	0	0.020	0.018	28.086	0.008	0.008	0.000	0.000	0.000	0.000
35	A	30	ILE	0	-0.028	-0.020	28.749	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	31	ALA	0	-0.014	-0.004	31.067	0.007	0.007	0.000	0.000	0.000	0.000
37	A	32	GLU	-1	-0.855	-0.913	32.406	-0.066	-0.066	0.000	0.000	0.000	0.000
38	A	33	ILE	0	-0.027	-0.012	30.921	0.000	0.000	0.000	0.000	0.000	0.000
39	A	34	PRO	0	0.006	0.027	34.379	0.002	0.002	0.000	0.000	0.000	0.000
40	A	35	ASP	-1	-0.969	-1.012	36.432	-0.059	-0.059	0.000	0.000	0.000	0.000
41	A	36	MET	0	-0.056	-0.029	31.192	0.001	0.001	0.000	0.000	0.000	0.000
42	A	37	ASP	-1	-0.908	-0.943	33.094	-0.057	-0.057	0.000	0.000	0.000	0.000
43	A	38	TYR	0	-0.031	-0.004	25.609	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	39	SER	0	-0.022	-0.021	31.428	0.002	0.002	0.000	0.000	0.000	0.000
45	A	40	MET	0	0.034	0.016	26.827	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	41	VAL	0	-0.027	-0.019	25.079	0.007	0.007	0.000	0.000	0.000	0.000
47	A	42	THR	0	-0.029	-0.011	24.213	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	43	THR	0	-0.044	-0.043	20.711	0.008	0.008	0.000	0.000	0.000	0.000
49	A	44	GLY	0	0.024	0.014	21.533	0.003	0.003	0.000	0.000	0.000	0.000
50	A	45	PRO	0	-0.026	-0.005	21.342	0.007	0.007	0.000	0.000	0.000	0.000
51	A	46	VAL	0	0.018	0.022	21.741	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	47	GLY	0	0.070	0.058	22.843	0.011	0.011	0.000	0.000	0.000	0.000
53	A	48	GLU	-1	-0.991	-1.007	24.454	-0.119	-0.119	0.000	0.000	0.000	0.000
54	A	49	SER	0	-0.041	-0.020	22.317	0.008	0.008	0.000	0.000	0.000	0.000
55	A	50	GLY	0	0.002	0.005	24.970	0.001	0.001	0.000	0.000	0.000	0.000
56	A	51	MET	0	-0.045	-0.024	19.517	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	52	PRO	0	-0.007	-0.016	17.265	0.009	0.009	0.000	0.000	0.000	0.000
58	A	53	ASP	-1	-0.918	-0.961	18.558	-0.220	-0.220	0.000	0.000	0.000	0.000
59	A	54	GLU	-1	-0.934	-0.952	18.005	-0.215	-0.215	0.000	0.000	0.000	0.000
60	A	55	PRO	0	-0.067	-0.041	12.840	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	56	GLY	0	-0.014	-0.021	12.611	0.025	0.025	0.000	0.000	0.000	0.000
62	A	57	TYR	0	-0.067	-0.041	13.637	0.013	0.013	0.000	0.000	0.000	0.000
63	A	58	ILE	0	0.007	0.009	14.671	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	59	ASN	0	0.060	0.037	17.429	0.022	0.022	0.000	0.000	0.000	0.000
65	A	60	GLY	0	0.052	0.004	20.455	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	61	GLY	0	-0.022	0.006	23.028	0.006	0.006	0.000	0.000	0.000	0.000
67	A	62	MET	0	-0.048	-0.013	26.303	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	63	MET	0	0.015	0.019	26.711	0.002	0.002	0.000	0.000	0.000	0.000
69	A	64	GLN	0	0.015	-0.001	31.607	0.000	0.000	0.000	0.000	0.000	0.000
70	A	65	ARG	1	0.772	0.857	30.930	0.051	0.051	0.000	0.000	0.000	0.000
71	A	66	GLY	0	0.005	-0.015	32.009	0.004	0.004	0.000	0.000	0.000	0.000
72	A	67	GLU	-1	-0.885	-0.913	28.683	-0.055	-0.055	0.000	0.000	0.000	0.000
73	A	68	VAL	0	0.051	0.043	25.871	0.001	0.001	0.000	0.000	0.000	0.000
74	A	69	THR	0	0.016	-0.005	28.334	0.000	0.000	0.000	0.000	0.000	0.000
75	A	70	THR	0	-0.041	-0.032	26.493	0.002	0.002	0.000	0.000	0.000	0.000
76	A	71	PRO	0	-0.008	-0.021	23.554	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	72	VAL	0	0.029	0.039	20.915	0.003	0.003	0.000	0.000	0.000	0.000
78	A	73	VAL	0	-0.031	-0.013	15.893	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	74	THR	0	0.015	-0.003	17.353	0.018	0.018	0.000	0.000	0.000	0.000
80	A	75	VAL	0	-0.017	-0.001	12.433	-0.037	-0.037	0.000	0.000	0.000	0.000
81	A	76	ASP	-1	-0.803	-0.879	14.017	-0.232	-0.232	0.000	0.000	0.000	0.000
82	A	77	VAL	0	-0.009	-0.024	13.875	-0.034	-0.034	0.000	0.000	0.000	0.000
83	A	78	GLU	-1	-0.911	-0.977	15.099	-0.212	-0.212	0.000	0.000	0.000	0.000
84	A	79	SER	0	-0.057	-0.030	18.248	0.019	0.019	0.000	0.000	0.000	0.000
85	A	80	ILE	0	0.037	0.011	19.803	0.003	0.003	0.000	0.000	0.000	0.000
86	A	81	GLU	-1	-0.835	-0.888	21.666	-0.045	-0.045	0.000	0.000	0.000	0.000
87	A	82	SER	0	0.022	-0.006	19.561	0.013	0.013	0.000	0.000	0.000	0.000
88	A	83	ALA	0	-0.055	-0.019	17.890	0.014	0.014	0.000	0.000	0.000	0.000
89	A	84	LEU	0	0.022	0.006	18.805	0.013	0.013	0.000	0.000	0.000	0.000
90	A	85	GLU	-1	-0.940	-0.967	21.862	0.024	0.024	0.000	0.000	0.000	0.000
91	A	86	ARG	1	0.872	0.932	12.280	-0.092	-0.092	0.000	0.000	0.000	0.000
92	A	87	ILE	0	0.019	0.019	17.599	0.018	0.018	0.000	0.000	0.000	0.000
93	A	88	GLU	-1	-0.824	-0.882	19.679	0.016	0.016	0.000	0.000	0.000	0.000
94	A	89	SER	0	-0.142	-0.077	20.421	0.014	0.014	0.000	0.000	0.000	0.000
95	A	90	LEU	0	-0.086	-0.049	16.030	0.024	0.024	0.000	0.000	0.000	0.000
96	A	91	GLY	0	-0.015	-0.001	20.191	0.004	0.004	0.000	0.000	0.000	0.000
97	A	92	GLY	0	0.027	0.026	21.395	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	93	LYS	1	0.878	0.928	22.282	0.002	0.002	0.000	0.000	0.000	0.000
99	A	94	THR	0	-0.017	-0.025	24.510	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	95	VAL	0	-0.099	-0.040	25.825	0.006	0.006	0.000	0.000	0.000	0.000
101	A	96	THR	0	-0.060	-0.052	26.756	0.002	0.002	0.000	0.000	0.000	0.000
102	A	97	GLY	0	0.041	0.013	26.302	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	98	ARG	1	0.760	0.856	24.907	0.066	0.066	0.000	0.000	0.000	0.000
104	A	99	THR	0	0.011	0.009	26.740	0.008	0.008	0.000	0.000	0.000	0.000
105	A	100	PRO	0	-0.049	-0.029	27.641	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	101	VAL	0	0.030	0.021	26.628	0.004	0.004	0.000	0.000	0.000	0.000
107	A	102	GLY	0	0.035	0.019	27.870	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	103	ASN	0	-0.050	-0.036	30.314	0.004	0.004	0.000	0.000	0.000	0.000
109	A	104	MET	0	-0.012	-0.013	25.694	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	105	GLY	0	0.025	0.012	24.335	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	106	PHE	0	-0.041	-0.010	24.047	0.013	0.013	0.000	0.000	0.000	0.000
112	A	107	ALA	0	0.031	0.015	23.070	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	108	ALA	0	0.019	0.007	22.950	0.011	0.011	0.000	0.000	0.000	0.000
114	A	109	TYR	0	-0.048	-0.037	22.531	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	110	PHE	0	0.001	-0.010	16.737	0.011	0.011	0.000	0.000	0.000	0.000
116	A	111	THR	0	0.014	0.010	22.311	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	112	ASP	-1	-0.787	-0.893	18.201	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	113	SER	0	-0.039	-0.058	19.307	0.001	0.001	0.000	0.000	0.000	0.000
119	A	114	GLU	-1	-0.950	-0.941	19.381	0.058	0.058	0.000	0.000	0.000	0.000
120	A	115	GLY	0	-0.044	-0.013	22.294	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	116	ASN	0	-0.112	-0.069	19.552	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	117	VAL	0	0.000	-0.005	21.465	0.001	0.001	0.000	0.000	0.000	0.000
123	A	118	VAL	0	-0.035	-0.012	16.498	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	119	GLY	0	0.053	0.029	19.076	0.013	0.013	0.000	0.000	0.000	0.000
125	A	120	LEU	0	-0.060	-0.033	17.155	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	121	TRP	0	0.020	-0.004	18.243	0.019	0.019	0.000	0.000	0.000	0.000
127	A	122	GLU	-1	-0.782	-0.865	18.536	-0.106	-0.106	0.000	0.000	0.000	0.000
128	A	123	THR	0	-0.003	0.007	18.960	0.015	0.015	0.000	0.000	0.000	0.000
129	A	124	ALA	0	0.014	0.002	21.553	0.003	0.003	0.000	0.000	0.000	0.000
130	A	125	ARG	1	0.791	0.888	16.972	0.210	0.210	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:LEU)