FMO DATABASE

FMODB ID: 3QVYL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-719877.501204
FMO2-HF: Nuclear repulsion	678165.682059
FMO2-HF: Total energy	-41711.819145
FMO2-MP2: Total energy	-41834.041981

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.
-19.595	-19.637	14.432	-8.301	-6.087	-0.079

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 : -0.020 / q_NPA : -0.018

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	-0.044	-0.035	3.561	0.232	2.695	-0.009	-1.450	-1.004	0.004
4	B	14	ASP	-1	-0.812	-0.883	1.841	-18.302	-20.865	14.442	-6.848	-5.030	-0.083
5	B	15	LYS	1	0.784	0.886	5.264	2.287	2.345	-0.001	-0.003	-0.053	0.000
6	B	16	ILE	0	0.009	0.000	8.545	0.170	0.170	0.000	0.000	0.000	0.000
7	B	17	ALA	0	-0.002	0.002	10.888	0.112	0.112	0.000	0.000	0.000	0.000
8	B	18	ILE	0	-0.002	-0.001	14.689	0.022	0.022	0.000	0.000	0.000	0.000
9	B	19	VAL	0	0.007	-0.003	17.991	0.002	0.002	0.000	0.000	0.000	0.000
10	B	20	ASN	0	0.054	0.039	21.335	0.023	0.023	0.000	0.000	0.000	0.000
11	B	21	MET	0	0.025	0.008	23.190	0.006	0.006	0.000	0.000	0.000	0.000
12	B	22	GLY	0	0.011	0.013	25.805	0.016	0.016	0.000	0.000	0.000	0.000
13	B	23	SER	0	0.013	0.002	28.247	0.017	0.017	0.000	0.000	0.000	0.000
14	B	24	LEU	0	0.009	0.005	24.401	0.011	0.011	0.000	0.000	0.000	0.000
15	B	25	PHE	0	-0.007	-0.006	28.895	0.011	0.011	0.000	0.000	0.000	0.000
16	B	26	GLN	0	0.001	-0.009	31.062	0.016	0.016	0.000	0.000	0.000	0.000
17	B	27	GLN	0	0.025	0.017	30.676	0.012	0.012	0.000	0.000	0.000	0.000
18	B	28	VAL	0	-0.017	-0.009	30.319	0.007	0.007	0.000	0.000	0.000	0.000
19	B	29	ALA	0	0.022	0.019	33.549	0.008	0.008	0.000	0.000	0.000	0.000
20	B	30	GLN	0	-0.009	-0.001	36.344	0.003	0.003	0.000	0.000	0.000	0.000
21	B	31	LYS	1	0.914	0.955	34.095	0.192	0.192	0.000	0.000	0.000	0.000
22	B	32	THR	0	-0.082	-0.068	36.114	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	33	GLY	0	0.028	0.032	38.944	0.005	0.005	0.000	0.000	0.000	0.000
24	B	34	VAL	0	0.017	0.000	37.663	0.007	0.007	0.000	0.000	0.000	0.000
25	B	35	SER	0	0.042	0.028	40.880	0.004	0.004	0.000	0.000	0.000	0.000
26	B	36	ASN	0	0.054	0.026	42.473	0.009	0.009	0.000	0.000	0.000	0.000
27	B	37	THR	0	-0.022	-0.010	43.512	0.006	0.006	0.000	0.000	0.000	0.000
28	B	38	LEU	0	0.038	0.022	41.271	0.004	0.004	0.000	0.000	0.000	0.000
29	B	39	GLU	-1	-0.798	-0.887	45.270	-0.085	-0.085	0.000	0.000	0.000	0.000
30	B	40	ASN	0	-0.080	-0.043	48.007	0.008	0.008	0.000	0.000	0.000	0.000
31	B	41	GLU	-1	-0.865	-0.908	45.488	-0.096	-0.096	0.000	0.000	0.000	0.000
32	B	42	PHE	0	-0.022	-0.008	46.476	0.004	0.004	0.000	0.000	0.000	0.000
33	B	43	LYS	1	0.906	0.937	50.325	0.084	0.084	0.000	0.000	0.000	0.000
34	B	44	GLY	0	0.007	0.014	53.357	0.003	0.003	0.000	0.000	0.000	0.000
35	B	45	ARG	1	0.880	0.915	49.924	0.077	0.077	0.000	0.000	0.000	0.000
36	B	46	ALA	0	0.034	0.026	53.437	0.002	0.002	0.000	0.000	0.000	0.000
37	B	47	SER	0	0.001	0.003	55.507	0.003	0.003	0.000	0.000	0.000	0.000
38	B	48	GLU	-1	-0.905	-0.957	58.696	-0.052	-0.052	0.000	0.000	0.000	0.000
39	B	49	LEU	0	0.011	-0.001	55.745	0.001	0.001	0.000	0.000	0.000	0.000
40	B	50	GLN	0	0.003	-0.010	57.477	0.002	0.002	0.000	0.000	0.000	0.000
41	B	51	ARG	1	0.934	0.978	60.187	0.049	0.049	0.000	0.000	0.000	0.000
42	B	52	MET	0	-0.061	0.012	61.941	0.001	0.001	0.000	0.000	0.000	0.000
43	B	87	ALA	0	0.091	0.030	59.868	0.000	0.000	0.000	0.000	0.000	0.000
44	B	88	GLN	0	0.003	0.008	56.964	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	89	LYS	1	0.768	0.869	56.531	0.053	0.053	0.000	0.000	0.000	0.000
46	B	90	ALA	0	0.059	0.018	54.912	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	91	GLN	0	0.057	0.034	50.216	-0.005	-0.005	0.000	0.000	0.000	0.000
48	B	92	ALA	0	0.024	0.012	50.692	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	93	PHE	0	-0.030	-0.014	50.512	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	94	GLU	-1	-0.866	-0.947	48.360	-0.077	-0.077	0.000	0.000	0.000	0.000
51	B	95	GLN	0	-0.038	-0.025	46.021	-0.005	-0.005	0.000	0.000	0.000	0.000
52	B	96	ASP	-1	-0.764	-0.848	45.253	-0.088	-0.088	0.000	0.000	0.000	0.000
53	B	97	ARG	1	0.875	0.925	45.210	0.080	0.080	0.000	0.000	0.000	0.000
54	B	98	ALA	0	-0.008	0.013	42.508	-0.006	-0.006	0.000	0.000	0.000	0.000
55	B	99	ARG	1	0.817	0.885	40.973	0.089	0.089	0.000	0.000	0.000	0.000
56	B	100	ARG	1	0.736	0.831	40.435	0.104	0.104	0.000	0.000	0.000	0.000
57	B	101	SER	0	-0.007	-0.030	39.966	-0.008	-0.008	0.000	0.000	0.000	0.000
58	B	102	ASN	0	-0.057	-0.020	35.208	-0.012	-0.012	0.000	0.000	0.000	0.000
59	B	103	GLU	-1	-0.741	-0.849	35.787	-0.122	-0.122	0.000	0.000	0.000	0.000
60	B	104	GLU	-1	-0.799	-0.876	36.084	-0.146	-0.146	0.000	0.000	0.000	0.000
61	B	105	ARG	1	0.917	0.969	30.270	0.163	0.163	0.000	0.000	0.000	0.000
62	B	106	GLY	0	0.065	0.028	31.654	-0.014	-0.014	0.000	0.000	0.000	0.000
63	B	107	LYS	1	0.855	0.920	31.057	0.124	0.124	0.000	0.000	0.000	0.000
64	B	108	LEU	0	-0.038	-0.014	31.591	-0.014	-0.014	0.000	0.000	0.000	0.000
65	B	109	VAL	0	0.009	0.005	26.731	-0.016	-0.016	0.000	0.000	0.000	0.000
66	B	110	THR	0	0.028	0.006	26.822	-0.023	-0.023	0.000	0.000	0.000	0.000
67	B	111	ARG	1	0.881	0.944	26.753	0.178	0.178	0.000	0.000	0.000	0.000
68	B	112	ILE	0	-0.005	0.005	24.932	-0.017	-0.017	0.000	0.000	0.000	0.000
69	B	113	GLN	0	0.034	0.006	22.792	-0.015	-0.015	0.000	0.000	0.000	0.000
70	B	114	THR	0	-0.034	-0.017	22.066	-0.045	-0.045	0.000	0.000	0.000	0.000
71	B	115	ALA	0	-0.017	-0.002	22.960	-0.030	-0.030	0.000	0.000	0.000	0.000
72	B	116	VAL	0	0.008	-0.007	18.641	-0.025	-0.025	0.000	0.000	0.000	0.000
73	B	117	LYS	1	0.982	1.001	17.160	0.554	0.554	0.000	0.000	0.000	0.000
74	B	118	SER	0	-0.068	-0.022	18.400	-0.048	-0.048	0.000	0.000	0.000	0.000
75	B	119	VAL	0	0.011	-0.015	18.961	-0.019	-0.019	0.000	0.000	0.000	0.000
76	B	120	ALA	0	0.034	0.016	14.955	-0.024	-0.024	0.000	0.000	0.000	0.000
77	B	121	ASN	0	-0.011	-0.024	13.987	-0.004	-0.004	0.000	0.000	0.000	0.000
78	B	122	SER	0	-0.057	-0.017	15.548	0.001	0.001	0.000	0.000	0.000	0.000
79	B	123	GLN	0	-0.022	-0.005	15.483	0.061	0.061	0.000	0.000	0.000	0.000
80	B	124	ASP	-1	-0.854	-0.918	10.681	-1.114	-1.114	0.000	0.000	0.000	0.000
81	B	125	ILE	0	-0.053	-0.009	9.960	-0.270	-0.270	0.000	0.000	0.000	0.000
82	B	126	ASP	-1	-0.837	-0.901	6.627	-3.910	-3.910	0.000	0.000	0.000	0.000
83	B	127	LEU	0	-0.045	-0.028	9.594	0.254	0.254	0.000	0.000	0.000	0.000
84	B	128	VAL	0	-0.026	-0.012	11.640	0.044	0.044	0.000	0.000	0.000	0.000
85	B	129	VAL	0	-0.003	0.004	14.401	0.048	0.048	0.000	0.000	0.000	0.000
86	B	130	ASP	-1	-0.795	-0.917	16.937	-0.272	-0.272	0.000	0.000	0.000	0.000
87	B	131	ALA	0	0.036	0.000	20.774	0.016	0.016	0.000	0.000	0.000	0.000
88	B	132	ASN	0	-0.109	-0.060	22.186	0.014	0.014	0.000	0.000	0.000	0.000
89	B	133	ALA	0	-0.005	0.007	20.367	0.025	0.025	0.000	0.000	0.000	0.000
90	B	134	VAL	0	-0.051	-0.028	18.060	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	135	ALA	0	-0.006	-0.002	20.695	0.004	0.004	0.000	0.000	0.000	0.000
92	B	136	TYR	0	-0.013	-0.012	19.539	0.017	0.017	0.000	0.000	0.000	0.000
93	B	137	ASN	0	-0.049	-0.026	17.641	0.016	0.016	0.000	0.000	0.000	0.000
94	B	138	SER	0	-0.001	-0.020	15.753	0.019	0.019	0.000	0.000	0.000	0.000
95	B	139	SER	0	-0.012	-0.030	17.540	-0.035	-0.035	0.000	0.000	0.000	0.000
96	B	140	ASP	-1	-0.875	-0.900	12.615	-0.369	-0.369	0.000	0.000	0.000	0.000
97	B	141	VAL	0	-0.029	0.007	12.598	-0.136	-0.136	0.000	0.000	0.000	0.000
98	B	142	LYS	1	0.875	0.924	14.806	0.579	0.579	0.000	0.000	0.000	0.000
99	B	143	ASP	-1	-0.742	-0.840	17.282	-0.388	-0.388	0.000	0.000	0.000	0.000
100	B	144	ILE	0	-0.010	-0.012	17.295	0.021	0.021	0.000	0.000	0.000	0.000
101	B	145	THR	0	-0.032	-0.056	20.540	0.023	0.023	0.000	0.000	0.000	0.000
102	B	146	ALA	0	0.013	0.001	23.983	0.016	0.016	0.000	0.000	0.000	0.000
103	B	147	ASP	-1	-0.790	-0.878	21.634	-0.379	-0.379	0.000	0.000	0.000	0.000
104	B	148	VAL	0	0.018	0.008	21.669	0.009	0.009	0.000	0.000	0.000	0.000
105	B	149	LEU	0	0.000	-0.001	24.321	0.017	0.017	0.000	0.000	0.000	0.000
106	B	150	LYS	1	0.818	0.901	25.369	0.320	0.320	0.000	0.000	0.000	0.000
107	B	151	GLN	0	0.034	0.009	24.084	0.027	0.027	0.000	0.000	0.000	0.000
108	B	152	VAL	0	-0.015	0.009	27.031	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	153	LYS	1	0.874	0.961	28.269	0.299	0.299	0.000	0.000	0.000	0.000

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