FMO DATABASE

FMODB ID: 2JQ1R

Calculation Name: 1SYR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SYR

Chain ID: A

ChEMBL ID:

UniProt ID: Q7KQL8

Base Structure: X-ray

Registration Date: 2023-09-20

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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-815103.377811
FMO2-HF: Nuclear repulsion	773484.641851
FMO2-HF: Total energy	-41618.735959
FMO2-MP2: Total energy	-41737.315139

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:9:MET)

Summations of interaction energy for fragment #1(A:9:MET)

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.
-18.539	-22.709	18.549	-8.093	-6.285	-0.07

Interaction energy analysis for fragmet #1(A:9:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.078 / q_NPA : -0.059

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	11	LYS	1	0.960	0.977	3.850	1.141	2.508	-0.015	-0.568	-0.784	0.001
4	A	12	ILE	0	0.019	0.015	6.323	-0.560	-0.560	0.000	0.000	0.000	0.000
5	A	13	VAL	0	-0.057	-0.030	9.140	0.158	0.158	0.000	0.000	0.000	0.000
6	A	14	THR	0	-0.011	-0.006	12.263	-0.025	-0.025	0.000	0.000	0.000	0.000
7	A	15	SER	0	0.029	0.017	15.077	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	16	GLN	0	0.082	0.027	17.269	-0.055	-0.055	0.000	0.000	0.000	0.000
9	A	17	ALA	0	-0.005	0.007	19.513	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	18	GLU	-1	-0.854	-0.925	11.946	0.326	0.326	0.000	0.000	0.000	0.000
11	A	19	PHE	0	-0.006	-0.008	15.423	-0.064	-0.064	0.000	0.000	0.000	0.000
12	A	20	ASP	-1	-0.879	-0.960	16.258	-0.194	-0.194	0.000	0.000	0.000	0.000
13	A	21	SER	0	-0.083	-0.032	16.093	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	22	ILE	0	-0.005	-0.015	10.782	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	23	ILE	0	0.012	0.007	13.594	-0.079	-0.079	0.000	0.000	0.000	0.000
16	A	24	SER	0	-0.068	-0.024	15.618	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	25	GLN	0	-0.055	-0.024	14.073	0.048	0.048	0.000	0.000	0.000	0.000
18	A	26	ASN	0	-0.059	-0.034	10.579	-0.087	-0.087	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.944	-0.949	13.463	-0.420	-0.420	0.000	0.000	0.000	0.000
20	A	28	LEU	0	-0.002	-0.017	12.720	0.045	0.045	0.000	0.000	0.000	0.000
21	A	29	VAL	0	0.005	0.017	10.841	-0.159	-0.159	0.000	0.000	0.000	0.000
22	A	30	ILE	0	-0.017	0.002	9.910	0.203	0.203	0.000	0.000	0.000	0.000
23	A	31	VAL	0	0.021	-0.006	10.803	-0.176	-0.176	0.000	0.000	0.000	0.000
24	A	32	ASP	-1	-0.948	-0.971	10.828	-0.902	-0.902	0.000	0.000	0.000	0.000
25	A	33	PHE	0	0.018	0.002	12.785	0.068	0.068	0.000	0.000	0.000	0.000
26	A	34	PHE	0	0.007	-0.013	11.666	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	35	ALA	0	0.095	0.041	14.947	0.061	0.061	0.000	0.000	0.000	0.000
28	A	36	GLU	-1	-0.896	-0.950	13.006	-0.097	-0.097	0.000	0.000	0.000	0.000
29	A	37	TRP	0	-0.080	-0.046	16.707	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	38	CYS	0	0.053	0.055	14.570	-0.069	-0.069	0.000	0.000	0.000	0.000
31	A	39	GLY	0	0.002	-0.011	17.457	-0.033	-0.033	0.000	0.000	0.000	0.000
32	A	40	PRO	0	-0.053	-0.048	17.475	-0.036	-0.036	0.000	0.000	0.000	0.000
33	A	42	LYS	1	0.951	0.987	13.001	0.051	0.051	0.000	0.000	0.000	0.000
34	A	43	ARG	1	0.866	0.934	12.986	0.289	0.289	0.000	0.000	0.000	0.000
35	A	44	ILE	0	0.024	0.026	13.048	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	45	ALA	0	0.026	0.022	8.721	-0.181	-0.181	0.000	0.000	0.000	0.000
37	A	46	PRO	0	0.003	-0.002	8.220	-0.446	-0.446	0.000	0.000	0.000	0.000
38	A	47	PHE	0	0.035	0.022	8.698	-0.302	-0.302	0.000	0.000	0.000	0.000
39	A	48	TYR	0	0.038	0.010	7.761	-0.243	-0.243	0.000	0.000	0.000	0.000
40	A	49	GLU	-1	-0.854	-0.925	1.707	-15.062	-22.261	18.470	-7.117	-4.153	-0.070
41	A	50	GLU	-1	-0.869	-0.936	4.735	-2.673	-2.572	-0.001	-0.006	-0.094	0.000
42	A	51	CYS	0	-0.056	-0.043	6.894	0.103	0.103	0.000	0.000	0.000	0.000
43	A	52	SER	0	-0.037	-0.012	3.512	-1.542	-1.005	0.030	-0.223	-0.344	-0.001
44	A	53	LYS	1	0.840	0.926	2.907	0.587	1.501	0.066	-0.172	-0.808	0.000
45	A	54	THR	0	-0.087	-0.019	4.601	0.646	0.756	-0.001	-0.007	-0.102	0.000
46	A	55	TYR	0	-0.008	-0.011	7.717	0.362	0.362	0.000	0.000	0.000	0.000
47	A	56	THR	0	0.039	-0.007	5.979	-0.146	-0.146	0.000	0.000	0.000	0.000
48	A	57	LYS	1	0.867	0.938	6.854	0.765	0.765	0.000	0.000	0.000	0.000
49	A	58	MET	0	-0.017	0.016	8.589	0.231	0.231	0.000	0.000	0.000	0.000
50	A	59	VAL	0	0.022	0.022	6.336	-0.600	-0.600	0.000	0.000	0.000	0.000
51	A	60	PHE	0	0.008	-0.001	5.339	0.384	0.384	0.000	0.000	0.000	0.000
52	A	61	ILE	0	-0.020	-0.006	6.376	-0.394	-0.394	0.000	0.000	0.000	0.000
53	A	62	LYS	1	0.955	0.986	6.849	0.874	0.874	0.000	0.000	0.000	0.000
54	A	63	VAL	0	0.016	-0.005	10.263	0.199	0.199	0.000	0.000	0.000	0.000
55	A	64	ASP	-1	-0.781	-0.894	13.582	-0.134	-0.134	0.000	0.000	0.000	0.000
56	A	65	VAL	0	-0.003	-0.069	15.264	0.031	0.031	0.000	0.000	0.000	0.000
57	A	66	ASP	-1	-0.848	-0.934	18.785	-0.076	-0.076	0.000	0.000	0.000	0.000
58	A	67	GLU	-1	-1.007	-0.997	14.949	0.258	0.258	0.000	0.000	0.000	0.000
59	A	68	VAL	0	-0.031	-0.015	16.650	0.020	0.020	0.000	0.000	0.000	0.000
60	A	69	SER	0	0.070	0.031	19.568	-0.042	-0.042	0.000	0.000	0.000	0.000
61	A	70	GLU	-1	-0.940	-0.965	22.510	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	71	VAL	0	-0.018	-0.009	18.372	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	72	THR	0	-0.071	0.014	19.531	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	73	GLU	-1	-0.913	-0.958	21.961	-0.135	-0.135	0.000	0.000	0.000	0.000
65	A	74	LYS	1	0.873	0.945	23.440	0.149	0.149	0.000	0.000	0.000	0.000
66	A	75	GLU	-1	-0.928	-0.946	19.975	-0.306	-0.306	0.000	0.000	0.000	0.000
67	A	76	ASN	0	-0.058	-0.029	23.338	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	77	ILE	0	-0.025	-0.005	20.136	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	78	THR	0	0.003	0.002	23.478	0.012	0.012	0.000	0.000	0.000	0.000
70	A	79	SER	0	-0.041	-0.020	23.850	0.011	0.011	0.000	0.000	0.000	0.000
71	A	80	MET	0	0.026	0.047	18.718	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	81	PRO	0	-0.017	-0.040	16.155	0.029	0.029	0.000	0.000	0.000	0.000
73	A	82	THR	0	-0.010	-0.017	17.517	0.028	0.028	0.000	0.000	0.000	0.000
74	A	83	PHE	0	0.008	0.010	12.487	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	84	LYS	1	0.900	0.977	15.978	0.441	0.441	0.000	0.000	0.000	0.000
76	A	85	VAL	0	0.005	-0.002	14.791	-0.121	-0.121	0.000	0.000	0.000	0.000
77	A	86	TYR	0	-0.051	-0.061	15.518	0.094	0.094	0.000	0.000	0.000	0.000
78	A	87	LYS	1	0.985	0.986	15.840	0.326	0.326	0.000	0.000	0.000	0.000
79	A	88	ASN	0	-0.046	-0.042	17.620	0.014	0.014	0.000	0.000	0.000	0.000
80	A	89	GLY	0	0.052	0.035	18.147	0.045	0.045	0.000	0.000	0.000	0.000
81	A	90	SER	0	-0.032	-0.002	19.642	0.038	0.038	0.000	0.000	0.000	0.000
82	A	91	SER	0	0.000	-0.004	20.316	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	92	VAL	0	-0.080	-0.043	19.539	0.035	0.035	0.000	0.000	0.000	0.000
84	A	93	ASP	-1	-0.883	-0.938	19.802	-0.455	-0.455	0.000	0.000	0.000	0.000
85	A	94	THR	0	-0.017	-0.024	19.672	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	95	LEU	0	-0.012	0.016	17.649	0.038	0.038	0.000	0.000	0.000	0.000
87	A	96	LEU	0	0.022	0.007	19.871	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	97	GLY	0	0.012	0.012	20.715	0.013	0.013	0.000	0.000	0.000	0.000
89	A	98	ALA	0	0.006	-0.007	17.350	-0.054	-0.054	0.000	0.000	0.000	0.000
90	A	99	ASN	0	-0.029	-0.022	18.526	0.012	0.012	0.000	0.000	0.000	0.000
91	A	100	ASP	-1	-0.814	-0.912	15.888	-0.832	-0.832	0.000	0.000	0.000	0.000
92	A	101	SER	0	-0.041	-0.025	17.168	-0.059	-0.059	0.000	0.000	0.000	0.000
93	A	102	ALA	0	0.020	0.006	19.783	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	103	LEU	0	0.028	0.016	12.556	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	104	LYS	1	0.952	0.977	15.059	0.608	0.608	0.000	0.000	0.000	0.000
96	A	105	GLN	0	-0.014	-0.001	16.116	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	106	LEU	0	-0.005	0.006	15.718	0.016	0.016	0.000	0.000	0.000	0.000
98	A	107	ILE	0	0.013	-0.002	11.204	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	108	GLU	-1	-0.931	-0.984	14.591	-0.670	-0.670	0.000	0.000	0.000	0.000
100	A	109	LYS	1	0.818	0.937	16.502	0.520	0.520	0.000	0.000	0.000	0.000
101	A	110	TYR	0	-0.032	-0.023	15.318	0.082	0.082	0.000	0.000	0.000	0.000
102	A	111	ALA	0	-0.052	-0.004	12.314	0.023	0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:MET)