FMO DATABASE

FMODB ID: N1G5Q

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	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	109
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-717334.552521
FMO2-HF: Nuclear repulsion	675624.696093
FMO2-HF: Total energy	-41709.856428
FMO2-MP2: Total energy	-41832.190302

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.
-20.879	-20.373	11.938	-7.183	-5.262	-0.063

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 : 0.029 / q_NPA : -0.001

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	-0.013	-0.013	3.238	-0.580	1.455	0.026	-1.059	-1.003	0.003
4	B	14	ASP	-1	-0.847	-0.900	1.815	-18.617	-20.277	11.912	-6.105	-4.147	-0.066
5	B	15	LYS	1	0.865	0.954	4.528	2.755	2.886	0.000	-0.019	-0.112	0.000
6	B	16	ILE	0	-0.004	-0.005	8.228	0.138	0.138	0.000	0.000	0.000	0.000
7	B	17	ALA	0	-0.012	-0.009	10.597	0.115	0.115	0.000	0.000	0.000	0.000
8	B	18	ILE	0	0.020	0.021	14.349	0.026	0.026	0.000	0.000	0.000	0.000
9	B	19	VAL	0	0.080	0.031	17.500	0.000	0.000	0.000	0.000	0.000	0.000
10	B	20	ASN	0	-0.031	-0.001	20.653	0.031	0.031	0.000	0.000	0.000	0.000
11	B	21	MET	0	0.061	0.026	22.513	0.008	0.008	0.000	0.000	0.000	0.000
12	B	22	GLY	0	0.004	0.009	25.246	0.018	0.018	0.000	0.000	0.000	0.000
13	B	23	SER	0	0.004	-0.008	27.746	0.017	0.017	0.000	0.000	0.000	0.000
14	B	24	LEU	0	0.033	0.021	24.287	0.011	0.011	0.000	0.000	0.000	0.000
15	B	25	PHE	0	-0.034	-0.017	28.580	0.013	0.013	0.000	0.000	0.000	0.000
16	B	26	GLN	0	0.023	0.004	30.630	0.018	0.018	0.000	0.000	0.000	0.000
17	B	27	GLN	0	-0.006	0.000	30.033	0.010	0.010	0.000	0.000	0.000	0.000
18	B	28	VAL	0	-0.021	-0.006	29.859	0.007	0.007	0.000	0.000	0.000	0.000
19	B	29	ALA	0	0.018	0.001	33.212	0.009	0.009	0.000	0.000	0.000	0.000
20	B	30	GLN	0	0.016	0.005	35.938	0.001	0.001	0.000	0.000	0.000	0.000
21	B	31	LYS	1	0.922	0.958	34.771	0.193	0.193	0.000	0.000	0.000	0.000
22	B	32	THR	0	-0.089	-0.048	35.506	0.004	0.004	0.000	0.000	0.000	0.000
23	B	33	GLY	0	0.059	0.037	38.476	0.006	0.006	0.000	0.000	0.000	0.000
24	B	34	VAL	0	-0.001	0.012	37.251	0.007	0.007	0.000	0.000	0.000	0.000
25	B	35	SER	0	0.008	-0.012	40.216	0.004	0.004	0.000	0.000	0.000	0.000
26	B	36	ASN	0	0.039	0.032	41.899	0.008	0.008	0.000	0.000	0.000	0.000
27	B	37	THR	0	-0.014	-0.008	42.908	0.006	0.006	0.000	0.000	0.000	0.000
28	B	38	LEU	0	0.038	0.014	40.661	0.004	0.004	0.000	0.000	0.000	0.000
29	B	39	GLU	-1	-0.930	-0.964	44.681	-0.087	-0.087	0.000	0.000	0.000	0.000
30	B	40	ASN	0	-0.102	-0.061	47.592	0.008	0.008	0.000	0.000	0.000	0.000
31	B	41	GLU	-1	-0.915	-0.937	45.501	-0.092	-0.092	0.000	0.000	0.000	0.000
32	B	42	PHE	0	-0.010	-0.024	45.526	0.004	0.004	0.000	0.000	0.000	0.000
33	B	43	LYS	1	0.986	0.994	50.312	0.078	0.078	0.000	0.000	0.000	0.000
34	B	44	GLY	0	-0.002	0.008	53.017	0.003	0.003	0.000	0.000	0.000	0.000
35	B	45	ARG	1	0.987	0.981	50.614	0.068	0.068	0.000	0.000	0.000	0.000
36	B	46	ALA	0	0.009	0.026	52.991	0.001	0.001	0.000	0.000	0.000	0.000
37	B	47	SER	0	0.003	-0.035	55.018	0.003	0.003	0.000	0.000	0.000	0.000
38	B	48	GLU	-1	-1.062	-1.023	58.068	-0.050	-0.050	0.000	0.000	0.000	0.000
39	B	49	LEU	0	-0.006	-0.019	55.688	0.001	0.001	0.000	0.000	0.000	0.000
40	B	50	GLN	0	0.001	0.005	56.148	0.003	0.003	0.000	0.000	0.000	0.000
41	B	51	ARG	1	0.912	0.989	59.963	0.046	0.046	0.000	0.000	0.000	0.000
42	B	52	MET	0	-0.018	0.009	61.795	0.001	0.001	0.000	0.000	0.000	0.000
43	B	87	ALA	0	0.053	0.010	59.286	0.000	0.000	0.000	0.000	0.000	0.000
44	B	88	GLN	0	0.012	0.020	56.124	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	89	LYS	1	0.958	0.948	55.668	0.048	0.048	0.000	0.000	0.000	0.000
46	B	90	ALA	0	0.068	0.029	54.511	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	91	GLN	0	0.031	0.009	49.516	-0.005	-0.005	0.000	0.000	0.000	0.000
48	B	92	ALA	0	-0.023	-0.009	50.659	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	93	PHE	0	0.015	0.011	50.534	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	94	GLU	-1	-0.873	-0.939	48.546	-0.070	-0.070	0.000	0.000	0.000	0.000
51	B	95	GLN	0	-0.078	-0.038	45.899	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	96	ASP	-1	-0.882	-0.930	45.751	-0.072	-0.072	0.000	0.000	0.000	0.000
53	B	97	ARG	1	0.973	0.979	44.698	0.076	0.076	0.000	0.000	0.000	0.000
54	B	98	ALA	0	-0.001	0.032	41.953	-0.006	-0.006	0.000	0.000	0.000	0.000
55	B	99	ARG	1	0.962	0.980	40.748	0.079	0.079	0.000	0.000	0.000	0.000
56	B	100	ARG	1	0.759	0.882	40.261	0.100	0.100	0.000	0.000	0.000	0.000
57	B	101	SER	0	0.011	-0.016	39.743	-0.008	-0.008	0.000	0.000	0.000	0.000
58	B	102	ASN	0	-0.019	-0.017	34.986	-0.009	-0.009	0.000	0.000	0.000	0.000
59	B	103	GLU	-1	-0.769	-0.896	35.604	-0.114	-0.114	0.000	0.000	0.000	0.000
60	B	104	GLU	-1	-0.850	-0.900	35.952	-0.139	-0.139	0.000	0.000	0.000	0.000
61	B	105	ARG	1	0.894	0.953	30.171	0.151	0.151	0.000	0.000	0.000	0.000
62	B	106	GLY	0	0.029	0.010	31.161	-0.014	-0.014	0.000	0.000	0.000	0.000
63	B	107	LYS	1	0.870	0.924	30.897	0.118	0.118	0.000	0.000	0.000	0.000
64	B	108	LEU	0	-0.017	-0.007	31.327	-0.014	-0.014	0.000	0.000	0.000	0.000
65	B	109	VAL	0	0.028	0.013	26.376	-0.018	-0.018	0.000	0.000	0.000	0.000
66	B	110	THR	0	-0.008	0.002	26.668	-0.025	-0.025	0.000	0.000	0.000	0.000
67	B	111	ARG	1	0.924	0.943	26.654	0.178	0.178	0.000	0.000	0.000	0.000
68	B	112	ILE	0	0.002	0.010	24.482	-0.017	-0.017	0.000	0.000	0.000	0.000
69	B	113	GLN	0	0.027	0.009	22.118	-0.025	-0.025	0.000	0.000	0.000	0.000
70	B	114	THR	0	-0.039	-0.015	21.769	-0.045	-0.045	0.000	0.000	0.000	0.000
71	B	115	ALA	0	-0.030	0.001	22.542	-0.030	-0.030	0.000	0.000	0.000	0.000
72	B	116	VAL	0	0.026	0.006	18.311	-0.035	-0.035	0.000	0.000	0.000	0.000
73	B	117	LYS	1	0.960	0.989	17.408	0.515	0.515	0.000	0.000	0.000	0.000
74	B	118	SER	0	-0.016	0.011	18.130	-0.068	-0.068	0.000	0.000	0.000	0.000
75	B	119	VAL	0	0.033	-0.006	18.616	-0.027	-0.027	0.000	0.000	0.000	0.000
76	B	120	ALA	0	-0.007	-0.005	14.461	-0.038	-0.038	0.000	0.000	0.000	0.000
77	B	121	ASN	0	-0.015	-0.026	14.319	-0.019	-0.019	0.000	0.000	0.000	0.000
78	B	122	SER	0	-0.065	-0.010	15.203	-0.021	-0.021	0.000	0.000	0.000	0.000
79	B	123	GLN	0	-0.038	-0.036	15.337	0.015	0.015	0.000	0.000	0.000	0.000
80	B	124	ASP	-1	-0.906	-0.951	10.525	-1.244	-1.244	0.000	0.000	0.000	0.000
81	B	125	ILE	0	-0.084	-0.042	9.997	-0.291	-0.291	0.000	0.000	0.000	0.000
82	B	126	ASP	-1	-0.827	-0.902	6.629	-3.994	-3.994	0.000	0.000	0.000	0.000
83	B	127	LEU	0	-0.062	-0.029	9.400	0.318	0.318	0.000	0.000	0.000	0.000
84	B	128	VAL	0	-0.029	-0.024	11.313	0.019	0.019	0.000	0.000	0.000	0.000
85	B	129	VAL	0	0.002	0.001	13.534	0.061	0.061	0.000	0.000	0.000	0.000
86	B	130	ASP	-1	-0.870	-0.945	16.126	-0.311	-0.311	0.000	0.000	0.000	0.000
87	B	131	ALA	0	0.037	0.002	19.899	0.023	0.023	0.000	0.000	0.000	0.000
88	B	132	ASN	0	-0.048	-0.013	21.543	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	133	ALA	0	-0.046	-0.036	19.673	0.026	0.026	0.000	0.000	0.000	0.000
90	B	134	VAL	0	-0.043	-0.020	17.403	0.007	0.007	0.000	0.000	0.000	0.000
91	B	135	ALA	0	0.003	0.010	20.282	0.007	0.007	0.000	0.000	0.000	0.000
92	B	136	TYR	0	-0.022	-0.025	19.128	0.010	0.010	0.000	0.000	0.000	0.000
93	B	137	ASN	0	-0.018	-0.018	17.148	0.016	0.016	0.000	0.000	0.000	0.000
94	B	138	SER	0	0.048	0.034	15.358	0.000	0.000	0.000	0.000	0.000	0.000
95	B	139	SER	0	0.047	0.016	17.043	-0.037	-0.037	0.000	0.000	0.000	0.000
96	B	140	ASP	-1	-0.950	-0.961	12.352	-0.551	-0.551	0.000	0.000	0.000	0.000
97	B	141	VAL	0	-0.075	-0.032	12.462	-0.159	-0.159	0.000	0.000	0.000	0.000
98	B	142	LYS	1	0.893	0.965	14.560	0.673	0.673	0.000	0.000	0.000	0.000
99	B	143	ASP	-1	-0.779	-0.863	17.042	-0.413	-0.413	0.000	0.000	0.000	0.000
100	B	144	ILE	0	0.008	-0.006	17.191	0.024	0.024	0.000	0.000	0.000	0.000
101	B	145	THR	0	-0.045	-0.064	20.380	0.026	0.026	0.000	0.000	0.000	0.000
102	B	146	ALA	0	0.002	0.009	23.588	0.017	0.017	0.000	0.000	0.000	0.000
103	B	147	ASP	-1	-0.819	-0.919	21.094	-0.451	-0.451	0.000	0.000	0.000	0.000
104	B	148	VAL	0	-0.009	-0.016	21.352	0.017	0.017	0.000	0.000	0.000	0.000
105	B	149	LEU	0	0.017	-0.002	23.831	0.020	0.020	0.000	0.000	0.000	0.000
106	B	150	LYS	1	0.917	0.960	26.072	0.338	0.338	0.000	0.000	0.000	0.000
107	B	151	GLN	0	-0.044	-0.010	23.971	0.023	0.023	0.000	0.000	0.000	0.000
108	B	152	VAL	0	-0.034	-0.004	27.124	0.008	0.008	0.000	0.000	0.000	0.000
109	B	153	LYS	1	0.930	0.982	28.662	0.290	0.290	0.000	0.000	0.000	0.000

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