FMO DATABASE

FMODB ID: Z68QN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-819428.340637
FMO2-HF: Nuclear repulsion	777808.520256
FMO2-HF: Total energy	-41619.820381
FMO2-MP2: Total energy	-41738.476358

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.
-17.97	-15.53	10.292	-5.591	-7.139	-0.058

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 : -0.090 / q_NPA : -0.052

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

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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	0.849	0.918	3.876	2.039	3.349	-0.009	-0.541	-0.760	0.001
4	A	12	ILE	0	0.027	0.009	6.304	-0.423	-0.423	0.000	0.000	0.000	0.000
5	A	13	VAL	0	-0.061	-0.032	8.726	0.166	0.166	0.000	0.000	0.000	0.000
6	A	14	THR	0	0.003	-0.011	12.221	-0.015	-0.015	0.000	0.000	0.000	0.000
7	A	15	SER	0	0.027	0.007	15.144	0.014	0.014	0.000	0.000	0.000	0.000
8	A	16	GLN	0	0.079	0.037	17.771	-0.071	-0.071	0.000	0.000	0.000	0.000
9	A	17	ALA	0	-0.024	-0.008	19.927	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	18	GLU	-1	-0.788	-0.868	12.654	0.108	0.108	0.000	0.000	0.000	0.000
11	A	19	PHE	0	0.015	0.000	15.206	-0.077	-0.077	0.000	0.000	0.000	0.000
12	A	20	ASP	-1	-0.781	-0.894	16.444	-0.313	-0.313	0.000	0.000	0.000	0.000
13	A	21	SER	0	-0.078	-0.017	16.598	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	22	ILE	0	-0.007	-0.011	11.064	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	23	ILE	0	0.015	0.010	13.974	-0.096	-0.096	0.000	0.000	0.000	0.000
16	A	24	SER	0	-0.053	-0.045	16.032	0.005	0.005	0.000	0.000	0.000	0.000
17	A	25	GLN	0	-0.066	-0.014	14.992	0.045	0.045	0.000	0.000	0.000	0.000
18	A	26	ASN	0	-0.042	-0.034	11.145	-0.087	-0.087	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.899	-0.942	14.019	-0.426	-0.426	0.000	0.000	0.000	0.000
20	A	28	LEU	0	-0.018	-0.012	12.824	0.053	0.053	0.000	0.000	0.000	0.000
21	A	29	VAL	0	-0.007	0.010	10.961	-0.163	-0.163	0.000	0.000	0.000	0.000
22	A	30	ILE	0	-0.013	-0.011	9.416	0.204	0.204	0.000	0.000	0.000	0.000
23	A	31	VAL	0	0.014	0.005	10.423	-0.218	-0.218	0.000	0.000	0.000	0.000
24	A	32	ASP	-1	-0.897	-0.955	10.396	-1.013	-1.013	0.000	0.000	0.000	0.000
25	A	33	PHE	0	0.026	0.010	12.448	0.044	0.044	0.000	0.000	0.000	0.000
26	A	34	PHE	0	0.005	-0.021	11.183	0.010	0.010	0.000	0.000	0.000	0.000
27	A	35	ALA	0	0.086	0.039	14.860	0.055	0.055	0.000	0.000	0.000	0.000
28	A	36	GLU	-1	-0.780	-0.877	13.648	-0.085	-0.085	0.000	0.000	0.000	0.000
29	A	37	TRP	0	-0.051	-0.030	16.443	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	38	CYS	0	0.030	0.065	14.175	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	39	GLY	0	0.026	0.006	17.014	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	40	PRO	0	-0.052	-0.041	17.920	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	42	LYS	1	0.817	0.888	12.757	0.001	0.001	0.000	0.000	0.000	0.000
34	A	43	ARG	1	0.850	0.928	12.985	0.296	0.296	0.000	0.000	0.000	0.000
35	A	44	ILE	0	0.033	0.037	12.884	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	45	ALA	0	0.035	0.023	9.001	-0.203	-0.203	0.000	0.000	0.000	0.000
37	A	46	PRO	0	0.010	-0.003	7.964	-0.505	-0.505	0.000	0.000	0.000	0.000
38	A	47	PHE	0	0.029	0.022	7.987	-0.299	-0.299	0.000	0.000	0.000	0.000
39	A	48	TYR	0	0.016	-0.013	7.010	-0.119	-0.119	0.000	0.000	0.000	0.000
40	A	49	GLU	-1	-0.785	-0.884	1.886	-13.826	-16.361	9.209	-3.668	-3.006	-0.049
41	A	50	GLU	-1	-0.850	-0.899	4.058	-2.531	-2.282	0.000	-0.061	-0.188	0.000
42	A	51	CYS	0	-0.050	-0.029	6.408	0.164	0.164	0.000	0.000	0.000	0.000
43	A	52	SER	0	-0.019	-0.024	2.791	-2.921	-1.300	0.829	-0.915	-1.534	-0.010
44	A	53	LYS	1	0.805	0.893	2.576	-0.734	0.934	0.264	-0.395	-1.536	0.000
45	A	54	THR	0	-0.064	-0.018	4.350	0.645	0.772	-0.001	-0.011	-0.115	0.000
46	A	55	TYR	0	-0.044	-0.049	7.624	0.259	0.259	0.000	0.000	0.000	0.000
47	A	56	THR	0	0.019	-0.014	5.648	-0.142	-0.142	0.000	0.000	0.000	0.000
48	A	57	LYS	1	0.839	0.923	6.937	0.928	0.928	0.000	0.000	0.000	0.000
49	A	58	MET	0	-0.002	0.016	8.892	0.233	0.233	0.000	0.000	0.000	0.000
50	A	59	VAL	0	0.010	0.011	6.751	-0.530	-0.530	0.000	0.000	0.000	0.000
51	A	60	PHE	0	0.009	0.002	4.914	0.331	0.331	0.000	0.000	0.000	0.000
52	A	61	ILE	0	-0.009	-0.002	6.008	-0.605	-0.605	0.000	0.000	0.000	0.000
53	A	62	LYS	1	0.831	0.921	5.519	2.272	2.272	0.000	0.000	0.000	0.000
54	A	63	VAL	0	0.026	0.009	9.731	0.187	0.187	0.000	0.000	0.000	0.000
55	A	64	ASP	-1	-0.788	-0.886	13.133	-0.185	-0.185	0.000	0.000	0.000	0.000
56	A	65	VAL	0	0.003	-0.043	15.042	0.018	0.018	0.000	0.000	0.000	0.000
57	A	66	ASP	-1	-0.853	-0.899	18.523	-0.123	-0.123	0.000	0.000	0.000	0.000
58	A	67	GLU	-1	-0.982	-0.991	14.437	0.100	0.100	0.000	0.000	0.000	0.000
59	A	68	VAL	0	-0.043	-0.011	15.959	0.023	0.023	0.000	0.000	0.000	0.000
60	A	69	SER	0	0.028	-0.006	19.061	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	70	GLU	-1	-0.866	-0.946	21.399	-0.113	-0.113	0.000	0.000	0.000	0.000
62	A	71	VAL	0	-0.029	0.006	18.238	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	72	THR	0	-0.059	-0.033	19.198	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	73	GLU	-1	-0.904	-0.939	21.644	-0.173	-0.173	0.000	0.000	0.000	0.000
65	A	74	LYS	1	0.732	0.857	21.771	0.260	0.260	0.000	0.000	0.000	0.000
66	A	75	GLU	-1	-0.825	-0.886	19.742	-0.374	-0.374	0.000	0.000	0.000	0.000
67	A	76	ASN	0	-0.063	-0.039	22.999	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	77	ILE	0	-0.034	-0.008	19.816	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	78	THR	0	-0.001	-0.003	22.975	0.018	0.018	0.000	0.000	0.000	0.000
70	A	79	SER	0	-0.037	-0.017	22.954	0.021	0.021	0.000	0.000	0.000	0.000
71	A	80	MET	0	0.037	0.051	18.399	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	81	PRO	0	-0.008	-0.040	15.544	0.038	0.038	0.000	0.000	0.000	0.000
73	A	82	THR	0	-0.042	-0.029	17.271	0.050	0.050	0.000	0.000	0.000	0.000
74	A	83	PHE	0	0.006	0.004	12.150	-0.040	-0.040	0.000	0.000	0.000	0.000
75	A	84	LYS	1	0.879	0.956	15.626	0.523	0.523	0.000	0.000	0.000	0.000
76	A	85	VAL	0	-0.001	-0.005	14.046	-0.139	-0.139	0.000	0.000	0.000	0.000
77	A	86	TYR	0	-0.033	-0.062	15.539	0.099	0.099	0.000	0.000	0.000	0.000
78	A	87	LYS	1	0.954	0.970	16.001	0.346	0.346	0.000	0.000	0.000	0.000
79	A	88	ASN	0	-0.078	-0.053	17.791	0.051	0.051	0.000	0.000	0.000	0.000
80	A	89	GLY	0	0.053	0.043	18.286	0.050	0.050	0.000	0.000	0.000	0.000
81	A	90	SER	0	-0.033	-0.005	19.865	0.031	0.031	0.000	0.000	0.000	0.000
82	A	91	SER	0	0.002	-0.002	19.755	-0.048	-0.048	0.000	0.000	0.000	0.000
83	A	92	VAL	0	-0.066	-0.035	19.488	0.044	0.044	0.000	0.000	0.000	0.000
84	A	93	ASP	-1	-0.784	-0.856	19.442	-0.487	-0.487	0.000	0.000	0.000	0.000
85	A	94	THR	0	0.003	-0.004	19.410	-0.042	-0.042	0.000	0.000	0.000	0.000
86	A	95	LEU	0	-0.045	-0.005	17.366	0.038	0.038	0.000	0.000	0.000	0.000
87	A	96	LEU	0	0.002	0.003	19.487	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	97	GLY	0	0.022	0.017	20.274	0.022	0.022	0.000	0.000	0.000	0.000
89	A	98	ALA	0	0.005	-0.012	17.278	-0.058	-0.058	0.000	0.000	0.000	0.000
90	A	99	ASN	0	-0.025	-0.017	17.845	0.029	0.029	0.000	0.000	0.000	0.000
91	A	100	ASP	-1	-0.807	-0.910	14.733	-0.752	-0.752	0.000	0.000	0.000	0.000
92	A	101	SER	0	-0.006	0.001	16.017	-0.052	-0.052	0.000	0.000	0.000	0.000
93	A	102	ALA	0	0.001	-0.002	18.752	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	103	LEU	0	0.007	0.007	11.546	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	104	LYS	1	0.833	0.900	14.395	0.610	0.610	0.000	0.000	0.000	0.000
96	A	105	GLN	0	-0.020	-0.013	15.438	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	106	LEU	0	-0.025	-0.006	15.899	0.024	0.024	0.000	0.000	0.000	0.000
98	A	107	ILE	0	0.032	0.011	10.845	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	108	GLU	-1	-0.795	-0.872	14.454	-0.686	-0.686	0.000	0.000	0.000	0.000
100	A	109	LYS	1	0.761	0.885	16.472	0.568	0.568	0.000	0.000	0.000	0.000
101	A	110	TYR	0	-0.042	-0.045	15.635	0.063	0.063	0.000	0.000	0.000	0.000
102	A	111	ALA	0	-0.035	0.000	11.975	0.037	0.037	0.000	0.000	0.000	0.000

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