FMO DATABASE

FMODB ID: 6N2QZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-816652.731944
FMO2-HF: Nuclear repulsion	775033.167383
FMO2-HF: Total energy	-41619.564562
FMO2-MP2: Total energy	-41738.19743

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.
-14.884	-14.88	10.15	-4.966	-5.188	-0.053

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 : -0.085 / q_NPA : -0.055

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	0.864	0.916	3.850	1.752	3.114	-0.015	-0.575	-0.772	0.000
4	A	12	ILE	0	0.025	0.018	6.403	-0.552	-0.552	0.000	0.000	0.000	0.000
5	A	13	VAL	0	-0.062	-0.031	9.021	0.179	0.179	0.000	0.000	0.000	0.000
6	A	14	THR	0	0.007	0.005	12.331	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	15	SER	0	0.021	0.010	15.117	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	16	GLN	0	0.109	0.051	17.370	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	17	ALA	0	0.002	0.008	19.608	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	18	GLU	-1	-0.809	-0.888	12.120	0.284	0.284	0.000	0.000	0.000	0.000
11	A	19	PHE	0	0.000	-0.007	15.440	-0.073	-0.073	0.000	0.000	0.000	0.000
12	A	20	ASP	-1	-0.846	-0.950	16.455	-0.234	-0.234	0.000	0.000	0.000	0.000
13	A	21	SER	0	-0.076	-0.023	16.344	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	22	ILE	0	0.002	-0.009	10.812	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	23	ILE	0	0.011	0.013	13.837	-0.085	-0.085	0.000	0.000	0.000	0.000
16	A	24	SER	0	-0.051	-0.042	15.882	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	25	GLN	0	-0.071	-0.011	14.695	0.054	0.054	0.000	0.000	0.000	0.000
18	A	26	ASN	0	-0.057	-0.043	10.884	-0.098	-0.098	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.955	-0.957	13.805	-0.445	-0.445	0.000	0.000	0.000	0.000
20	A	28	LEU	0	-0.004	-0.018	12.910	0.051	0.051	0.000	0.000	0.000	0.000
21	A	29	VAL	0	0.004	0.015	11.030	-0.162	-0.162	0.000	0.000	0.000	0.000
22	A	30	ILE	0	-0.007	0.005	10.068	0.210	0.210	0.000	0.000	0.000	0.000
23	A	31	VAL	0	-0.007	-0.012	11.037	-0.187	-0.187	0.000	0.000	0.000	0.000
24	A	32	ASP	-1	-0.927	-0.969	10.531	-1.014	-1.014	0.000	0.000	0.000	0.000
25	A	33	PHE	0	0.020	0.001	12.631	0.055	0.055	0.000	0.000	0.000	0.000
26	A	34	PHE	0	0.020	-0.009	11.411	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	35	ALA	0	0.104	0.051	14.813	0.060	0.060	0.000	0.000	0.000	0.000
28	A	36	GLU	-1	-0.825	-0.908	13.483	-0.072	-0.072	0.000	0.000	0.000	0.000
29	A	37	TRP	0	-0.050	-0.030	16.608	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	38	CYS	0	0.036	0.053	14.548	-0.069	-0.069	0.000	0.000	0.000	0.000
31	A	39	GLY	0	0.009	-0.005	17.379	-0.031	-0.031	0.000	0.000	0.000	0.000
32	A	40	PRO	0	-0.059	-0.055	17.425	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	42	LYS	1	0.852	0.921	12.939	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	43	ARG	1	0.868	0.936	12.962	0.266	0.266	0.000	0.000	0.000	0.000
35	A	44	ILE	0	0.032	0.025	13.218	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	45	ALA	0	0.037	0.029	8.715	-0.198	-0.198	0.000	0.000	0.000	0.000
37	A	46	PRO	0	-0.005	-0.007	8.242	-0.463	-0.463	0.000	0.000	0.000	0.000
38	A	47	PHE	0	0.028	0.018	8.477	-0.298	-0.298	0.000	0.000	0.000	0.000
39	A	48	TYR	0	0.048	0.019	7.594	-0.233	-0.233	0.000	0.000	0.000	0.000
40	A	49	GLU	-1	-0.796	-0.909	1.844	-13.300	-16.383	10.071	-4.002	-2.986	-0.052
41	A	50	GLU	-1	-0.843	-0.896	4.559	-2.645	-2.532	-0.001	-0.009	-0.102	0.000
42	A	51	CYS	0	-0.046	-0.034	6.863	0.077	0.077	0.000	0.000	0.000	0.000
43	A	52	SER	0	-0.041	-0.029	3.555	-1.466	-0.953	0.022	-0.209	-0.326	-0.001
44	A	53	LYS	1	0.811	0.897	3.057	0.854	1.856	0.074	-0.165	-0.911	0.000
45	A	54	THR	0	-0.078	-0.024	4.597	0.576	0.673	-0.001	-0.006	-0.091	0.000
46	A	55	TYR	0	-0.048	-0.038	8.035	0.317	0.317	0.000	0.000	0.000	0.000
47	A	56	THR	0	0.048	-0.002	6.411	-0.147	-0.147	0.000	0.000	0.000	0.000
48	A	57	LYS	1	0.820	0.912	7.348	0.838	0.838	0.000	0.000	0.000	0.000
49	A	58	MET	0	-0.005	0.020	8.871	0.237	0.237	0.000	0.000	0.000	0.000
50	A	59	VAL	0	0.025	0.024	6.646	-0.557	-0.557	0.000	0.000	0.000	0.000
51	A	60	PHE	0	0.000	-0.002	5.523	0.354	0.354	0.000	0.000	0.000	0.000
52	A	61	ILE	0	-0.019	-0.005	6.650	-0.450	-0.450	0.000	0.000	0.000	0.000
53	A	62	LYS	1	0.893	0.957	5.396	2.013	2.013	0.000	0.000	0.000	0.000
54	A	63	VAL	0	0.019	-0.002	10.094	0.200	0.200	0.000	0.000	0.000	0.000
55	A	64	ASP	-1	-0.785	-0.896	13.410	-0.127	-0.127	0.000	0.000	0.000	0.000
56	A	65	VAL	0	-0.006	-0.047	15.106	0.029	0.029	0.000	0.000	0.000	0.000
57	A	66	ASP	-1	-0.858	-0.912	18.626	-0.078	-0.078	0.000	0.000	0.000	0.000
58	A	67	GLU	-1	-0.999	-0.998	14.579	0.256	0.256	0.000	0.000	0.000	0.000
59	A	68	VAL	0	-0.039	-0.020	16.470	0.019	0.019	0.000	0.000	0.000	0.000
60	A	69	SER	0	0.037	0.016	19.395	-0.041	-0.041	0.000	0.000	0.000	0.000
61	A	70	GLU	-1	-0.898	-0.955	22.019	-0.045	-0.045	0.000	0.000	0.000	0.000
62	A	71	VAL	0	-0.030	-0.008	18.367	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	72	THR	0	-0.047	-0.015	19.390	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	73	GLU	-1	-0.922	-0.960	21.790	-0.141	-0.141	0.000	0.000	0.000	0.000
65	A	74	LYS	1	0.784	0.904	22.490	0.194	0.194	0.000	0.000	0.000	0.000
66	A	75	GLU	-1	-0.864	-0.911	20.257	-0.313	-0.313	0.000	0.000	0.000	0.000
67	A	76	ASN	0	-0.049	-0.028	23.509	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	77	ILE	0	-0.033	-0.005	20.123	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	78	THR	0	0.007	0.005	23.324	0.014	0.014	0.000	0.000	0.000	0.000
70	A	79	SER	0	-0.023	-0.015	23.598	0.017	0.017	0.000	0.000	0.000	0.000
71	A	80	MET	0	0.021	0.048	18.587	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	81	PRO	0	-0.011	-0.039	16.033	0.034	0.034	0.000	0.000	0.000	0.000
73	A	82	THR	0	-0.026	-0.025	17.411	0.030	0.030	0.000	0.000	0.000	0.000
74	A	83	PHE	0	0.007	0.012	12.334	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	84	LYS	1	0.876	0.963	16.176	0.461	0.461	0.000	0.000	0.000	0.000
76	A	85	VAL	0	-0.005	-0.005	14.606	-0.124	-0.124	0.000	0.000	0.000	0.000
77	A	86	TYR	0	-0.038	-0.061	15.762	0.097	0.097	0.000	0.000	0.000	0.000
78	A	87	LYS	1	0.977	0.987	16.129	0.341	0.341	0.000	0.000	0.000	0.000
79	A	88	ASN	0	-0.051	-0.047	17.939	0.041	0.041	0.000	0.000	0.000	0.000
80	A	89	GLY	0	0.061	0.041	18.465	0.045	0.045	0.000	0.000	0.000	0.000
81	A	90	SER	0	-0.034	-0.001	19.939	0.040	0.040	0.000	0.000	0.000	0.000
82	A	91	SER	0	0.010	-0.007	20.586	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	92	VAL	0	-0.072	-0.033	19.694	0.038	0.038	0.000	0.000	0.000	0.000
84	A	93	ASP	-1	-0.784	-0.849	20.083	-0.462	-0.462	0.000	0.000	0.000	0.000
85	A	94	THR	0	0.008	-0.009	19.855	-0.044	-0.044	0.000	0.000	0.000	0.000
86	A	95	LEU	0	-0.043	0.002	17.955	0.043	0.043	0.000	0.000	0.000	0.000
87	A	96	LEU	0	0.011	0.005	19.893	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	97	GLY	0	0.019	0.014	20.615	0.015	0.015	0.000	0.000	0.000	0.000
89	A	98	ALA	0	0.002	-0.010	17.273	-0.056	-0.056	0.000	0.000	0.000	0.000
90	A	99	ASN	0	-0.024	-0.017	18.462	0.008	0.008	0.000	0.000	0.000	0.000
91	A	100	ASP	-1	-0.810	-0.908	15.371	-0.788	-0.788	0.000	0.000	0.000	0.000
92	A	101	SER	0	-0.002	-0.005	16.932	-0.047	-0.047	0.000	0.000	0.000	0.000
93	A	102	ALA	0	-0.024	-0.013	19.608	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	103	LEU	0	0.023	0.009	12.617	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	104	LYS	1	0.839	0.908	15.047	0.644	0.644	0.000	0.000	0.000	0.000
96	A	105	GLN	0	-0.015	-0.006	16.101	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	106	LEU	0	-0.019	-0.004	16.354	0.025	0.025	0.000	0.000	0.000	0.000
98	A	107	ILE	0	0.034	0.010	11.216	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	108	GLU	-1	-0.799	-0.887	14.652	-0.706	-0.706	0.000	0.000	0.000	0.000
100	A	109	LYS	1	0.732	0.872	16.836	0.551	0.551	0.000	0.000	0.000	0.000
101	A	110	TYR	0	-0.040	-0.050	15.664	0.068	0.068	0.000	0.000	0.000	0.000
102	A	111	ALA	0	-0.027	0.009	12.759	0.025	0.025	0.000	0.000	0.000	0.000

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