FMO DATABASE

FMODB ID: J39J9

Calculation Name: 1SG2-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SG2

Chain ID: B

ChEMBL ID:

UniProt ID: P0AEU7

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	-718680.130295
FMO2-HF: Nuclear repulsion	676969.009979
FMO2-HF: Total energy	-41711.120316
FMO2-MP2: Total energy	-41833.367913

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:11:GLY)

Summations of interaction energy for fragment #1(B:11:GLY)

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.
-20.933	-16.715	9.123	-7.232	-6.109	-0.067

Interaction energy analysis for fragmet #1(B:11:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.008

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	13	ALA	0	-0.012	-0.013	3.238	-0.520	1.525	0.027	-1.073	-0.999	0.004
4	B	14	ASP	-1	-0.859	-0.905	1.987	-19.125	-17.095	9.096	-6.131	-4.995	-0.071
5	B	15	LYS	1	0.864	0.929	4.549	2.779	2.922	0.000	-0.028	-0.115	0.000
6	B	16	ILE	0	0.000	-0.004	7.982	0.165	0.165	0.000	0.000	0.000	0.000
7	B	17	ALA	0	-0.009	-0.003	10.614	0.117	0.117	0.000	0.000	0.000	0.000
8	B	18	ILE	0	0.004	0.014	14.366	0.024	0.024	0.000	0.000	0.000	0.000
9	B	19	VAL	0	0.033	0.010	17.514	0.002	0.002	0.000	0.000	0.000	0.000
10	B	20	ASN	0	0.017	0.019	20.668	0.033	0.033	0.000	0.000	0.000	0.000
11	B	21	MET	0	0.057	0.027	22.649	0.010	0.010	0.000	0.000	0.000	0.000
12	B	22	GLY	0	-0.006	0.004	25.258	0.019	0.019	0.000	0.000	0.000	0.000
13	B	23	SER	0	0.024	0.002	27.759	0.019	0.019	0.000	0.000	0.000	0.000
14	B	24	LEU	0	0.018	0.021	24.155	0.011	0.011	0.000	0.000	0.000	0.000
15	B	25	PHE	0	-0.030	-0.020	28.595	0.014	0.014	0.000	0.000	0.000	0.000
16	B	26	GLN	0	0.013	-0.001	30.643	0.018	0.018	0.000	0.000	0.000	0.000
17	B	27	GLN	0	-0.005	0.001	29.848	0.010	0.010	0.000	0.000	0.000	0.000
18	B	28	VAL	0	-0.007	-0.005	30.020	0.008	0.008	0.000	0.000	0.000	0.000
19	B	29	ALA	0	0.028	0.016	33.228	0.009	0.009	0.000	0.000	0.000	0.000
20	B	30	GLN	0	-0.001	0.008	35.952	0.002	0.002	0.000	0.000	0.000	0.000
21	B	31	LYS	1	0.918	0.955	34.200	0.193	0.193	0.000	0.000	0.000	0.000
22	B	32	THR	0	-0.091	-0.076	35.660	0.003	0.003	0.000	0.000	0.000	0.000
23	B	33	GLY	0	0.047	0.038	38.491	0.006	0.006	0.000	0.000	0.000	0.000
24	B	34	VAL	0	0.006	0.011	37.104	0.007	0.007	0.000	0.000	0.000	0.000
25	B	35	SER	0	0.055	0.019	40.229	0.003	0.003	0.000	0.000	0.000	0.000
26	B	36	ASN	0	0.023	0.016	41.911	0.009	0.009	0.000	0.000	0.000	0.000
27	B	37	THR	0	-0.013	-0.011	43.011	0.006	0.006	0.000	0.000	0.000	0.000
28	B	38	LEU	0	0.046	0.022	40.756	0.004	0.004	0.000	0.000	0.000	0.000
29	B	39	GLU	-1	-0.865	-0.926	44.692	-0.085	-0.085	0.000	0.000	0.000	0.000
30	B	40	ASN	0	-0.094	-0.062	47.603	0.008	0.008	0.000	0.000	0.000	0.000
31	B	41	GLU	-1	-0.894	-0.918	45.021	-0.091	-0.091	0.000	0.000	0.000	0.000
32	B	42	PHE	0	-0.001	-0.018	45.797	0.004	0.004	0.000	0.000	0.000	0.000
33	B	43	LYS	1	0.909	0.956	50.321	0.082	0.082	0.000	0.000	0.000	0.000
34	B	44	GLY	0	0.011	0.005	53.027	0.003	0.003	0.000	0.000	0.000	0.000
35	B	45	ARG	1	0.923	0.931	50.023	0.070	0.070	0.000	0.000	0.000	0.000
36	B	46	ALA	0	0.007	0.025	52.980	0.001	0.001	0.000	0.000	0.000	0.000
37	B	47	SER	0	-0.017	-0.031	55.026	0.003	0.003	0.000	0.000	0.000	0.000
38	B	48	GLU	-1	-0.945	-0.974	58.077	-0.049	-0.049	0.000	0.000	0.000	0.000
39	B	49	LEU	0	-0.001	-0.017	55.572	0.001	0.001	0.000	0.000	0.000	0.000
40	B	50	GLN	0	0.006	0.005	56.466	0.002	0.002	0.000	0.000	0.000	0.000
41	B	51	ARG	1	0.905	0.983	59.970	0.047	0.047	0.000	0.000	0.000	0.000
42	B	52	MET	0	-0.005	0.023	61.758	0.001	0.001	0.000	0.000	0.000	0.000
43	B	87	ALA	0	0.050	0.008	59.368	0.000	0.000	0.000	0.000	0.000	0.000
44	B	88	GLN	0	0.002	0.018	56.444	0.000	0.000	0.000	0.000	0.000	0.000
45	B	89	LYS	1	0.866	0.906	55.691	0.049	0.049	0.000	0.000	0.000	0.000
46	B	90	ALA	0	0.058	0.018	54.525	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	91	GLN	0	0.032	0.019	49.723	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	92	ALA	0	0.001	0.005	50.662	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	93	PHE	0	-0.008	-0.005	50.562	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	94	GLU	-1	-0.860	-0.935	48.173	-0.072	-0.072	0.000	0.000	0.000	0.000
51	B	95	GLN	0	-0.081	-0.041	45.900	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	96	ASP	-1	-0.817	-0.875	45.755	-0.076	-0.076	0.000	0.000	0.000	0.000
53	B	97	ARG	1	0.944	0.974	44.793	0.077	0.077	0.000	0.000	0.000	0.000
54	B	98	ALA	0	0.002	0.031	42.021	-0.006	-0.006	0.000	0.000	0.000	0.000
55	B	99	ARG	1	0.862	0.902	40.771	0.080	0.080	0.000	0.000	0.000	0.000
56	B	100	ARG	1	0.729	0.843	40.267	0.099	0.099	0.000	0.000	0.000	0.000
57	B	101	SER	0	0.023	-0.010	39.809	-0.008	-0.008	0.000	0.000	0.000	0.000
58	B	102	ASN	0	-0.030	-0.012	34.918	-0.012	-0.012	0.000	0.000	0.000	0.000
59	B	103	GLU	-1	-0.728	-0.848	35.611	-0.113	-0.113	0.000	0.000	0.000	0.000
60	B	104	GLU	-1	-0.827	-0.889	35.960	-0.138	-0.138	0.000	0.000	0.000	0.000
61	B	105	ARG	1	0.904	0.955	29.936	0.157	0.157	0.000	0.000	0.000	0.000
62	B	106	GLY	0	0.042	0.012	31.168	-0.014	-0.014	0.000	0.000	0.000	0.000
63	B	107	LYS	1	0.864	0.929	30.907	0.118	0.118	0.000	0.000	0.000	0.000
64	B	108	LEU	0	-0.025	-0.013	31.327	-0.014	-0.014	0.000	0.000	0.000	0.000
65	B	109	VAL	0	0.005	0.004	26.446	-0.019	-0.019	0.000	0.000	0.000	0.000
66	B	110	THR	0	0.031	0.014	26.688	-0.023	-0.023	0.000	0.000	0.000	0.000
67	B	111	ARG	1	0.882	0.932	26.654	0.177	0.177	0.000	0.000	0.000	0.000
68	B	112	ILE	0	0.002	0.008	24.620	-0.017	-0.017	0.000	0.000	0.000	0.000
69	B	113	GLN	0	0.026	0.010	22.543	-0.022	-0.022	0.000	0.000	0.000	0.000
70	B	114	THR	0	-0.030	-0.012	21.769	-0.042	-0.042	0.000	0.000	0.000	0.000
71	B	115	ALA	0	-0.017	0.007	22.542	-0.031	-0.031	0.000	0.000	0.000	0.000
72	B	116	VAL	0	0.032	0.009	18.088	-0.033	-0.033	0.000	0.000	0.000	0.000
73	B	117	LYS	1	0.959	0.994	17.049	0.499	0.499	0.000	0.000	0.000	0.000
74	B	118	SER	0	-0.028	-0.001	18.136	-0.049	-0.049	0.000	0.000	0.000	0.000
75	B	119	VAL	0	0.012	-0.011	18.769	-0.027	-0.027	0.000	0.000	0.000	0.000
76	B	120	ALA	0	0.011	0.000	14.555	-0.038	-0.038	0.000	0.000	0.000	0.000
77	B	121	ASN	0	-0.017	-0.034	13.825	-0.004	-0.004	0.000	0.000	0.000	0.000
78	B	122	SER	0	-0.041	-0.002	15.240	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	123	GLN	0	-0.037	-0.018	15.395	0.015	0.015	0.000	0.000	0.000	0.000
80	B	124	ASP	-1	-0.894	-0.936	10.546	-1.232	-1.232	0.000	0.000	0.000	0.000
81	B	125	ILE	0	-0.099	-0.044	9.990	-0.284	-0.284	0.000	0.000	0.000	0.000
82	B	126	ASP	-1	-0.838	-0.900	6.744	-3.824	-3.824	0.000	0.000	0.000	0.000
83	B	127	LEU	0	-0.045	-0.029	9.411	0.306	0.306	0.000	0.000	0.000	0.000
84	B	128	VAL	0	-0.033	-0.023	11.326	0.021	0.021	0.000	0.000	0.000	0.000
85	B	129	VAL	0	-0.005	-0.001	13.507	0.064	0.064	0.000	0.000	0.000	0.000
86	B	130	ASP	-1	-0.838	-0.943	16.135	-0.304	-0.304	0.000	0.000	0.000	0.000
87	B	131	ALA	0	0.042	0.008	19.908	0.021	0.021	0.000	0.000	0.000	0.000
88	B	132	ASN	0	-0.059	-0.015	21.554	0.005	0.005	0.000	0.000	0.000	0.000
89	B	133	ALA	0	-0.036	-0.029	19.714	0.026	0.026	0.000	0.000	0.000	0.000
90	B	134	VAL	0	-0.046	-0.020	17.439	0.004	0.004	0.000	0.000	0.000	0.000
91	B	135	ALA	0	0.002	0.007	20.288	0.008	0.008	0.000	0.000	0.000	0.000
92	B	136	TYR	0	-0.027	-0.030	19.126	0.012	0.012	0.000	0.000	0.000	0.000
93	B	137	ASN	0	-0.033	-0.029	17.157	0.016	0.016	0.000	0.000	0.000	0.000
94	B	138	SER	0	0.011	-0.003	15.293	0.007	0.007	0.000	0.000	0.000	0.000
95	B	139	SER	0	0.033	0.001	17.059	-0.034	-0.034	0.000	0.000	0.000	0.000
96	B	140	ASP	-1	-0.896	-0.903	12.493	-0.530	-0.530	0.000	0.000	0.000	0.000
97	B	141	VAL	0	-0.062	-0.026	12.307	-0.163	-0.163	0.000	0.000	0.000	0.000
98	B	142	LYS	1	0.869	0.934	14.577	0.674	0.674	0.000	0.000	0.000	0.000
99	B	143	ASP	-1	-0.756	-0.855	17.060	-0.420	-0.420	0.000	0.000	0.000	0.000
100	B	144	ILE	0	-0.020	-0.017	16.894	0.029	0.029	0.000	0.000	0.000	0.000
101	B	145	THR	0	-0.017	-0.045	20.400	0.027	0.027	0.000	0.000	0.000	0.000
102	B	146	ALA	0	0.012	0.010	23.607	0.016	0.016	0.000	0.000	0.000	0.000
103	B	147	ASP	-1	-0.787	-0.881	21.410	-0.432	-0.432	0.000	0.000	0.000	0.000
104	B	148	VAL	0	0.011	-0.007	21.121	0.018	0.018	0.000	0.000	0.000	0.000
105	B	149	LEU	0	0.021	0.002	23.850	0.020	0.020	0.000	0.000	0.000	0.000
106	B	150	LYS	1	0.828	0.915	25.215	0.359	0.359	0.000	0.000	0.000	0.000
107	B	151	GLN	0	0.013	0.003	24.093	0.034	0.034	0.000	0.000	0.000	0.000
108	B	152	VAL	0	-0.021	0.010	27.116	0.009	0.009	0.000	0.000	0.000	0.000
109	B	153	LYS	1	0.883	0.961	28.514	0.295	0.295	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:11:GLY)