FMO DATABASE

FMODB ID: Q89ZY

Calculation Name: 1SG2-B-Xray315

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	112
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-724268.727292
FMO2-HF: Nuclear repulsion	682236.493874
FMO2-HF: Total energy	-42032.233418
FMO2-MP2: Total energy	-42155.535898

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:10:ACE )

Summations of interaction energy for fragment #1(B:10:ACE )

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.
-4.089	-1.209	0.813	-2.08	-1.612	-0.018

Interaction energy analysis for fragmet #1(B:10:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.012

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	12	ALA	0	-0.052	-0.030	3.828	0.881	1.803	-0.005	-0.453	-0.463	-0.001
4	B	13	ALA	0	-0.013	-0.011	6.995	0.352	0.352	0.000	0.000	0.000	0.000
5	B	14	ASP	-1	-0.860	-0.919	2.715	-5.381	-3.423	0.818	-1.627	-1.149	-0.017
6	B	15	LYS	1	0.863	0.953	6.108	0.327	0.327	0.000	0.000	0.000	0.000
7	B	16	ILE	0	-0.002	-0.004	9.388	0.017	0.017	0.000	0.000	0.000	0.000
8	B	17	ALA	0	-0.011	-0.009	12.617	0.057	0.057	0.000	0.000	0.000	0.000
9	B	18	ILE	0	0.013	0.018	16.200	-0.020	-0.020	0.000	0.000	0.000	0.000
10	B	19	VAL	0	0.087	0.034	19.708	0.017	0.017	0.000	0.000	0.000	0.000
11	B	20	ASN	0	-0.037	-0.005	22.872	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	21	MET	0	0.065	0.029	25.307	0.010	0.010	0.000	0.000	0.000	0.000
13	B	22	GLY	0	0.002	0.008	27.888	0.008	0.008	0.000	0.000	0.000	0.000
14	B	23	SER	0	-0.001	-0.011	29.896	0.007	0.007	0.000	0.000	0.000	0.000
15	B	24	LEU	0	0.033	0.021	26.300	0.006	0.006	0.000	0.000	0.000	0.000
16	B	25	PHE	0	-0.028	-0.013	30.781	0.004	0.004	0.000	0.000	0.000	0.000
17	B	26	GLN	0	0.019	0.001	33.147	0.006	0.006	0.000	0.000	0.000	0.000
18	B	27	GLN	0	-0.011	-0.003	31.717	0.007	0.007	0.000	0.000	0.000	0.000
19	B	28	VAL	0	-0.004	0.003	32.009	0.004	0.004	0.000	0.000	0.000	0.000
20	B	29	ALA	0	0.013	0.000	35.298	0.003	0.003	0.000	0.000	0.000	0.000
21	B	30	GLN	0	0.009	0.001	38.269	0.001	0.001	0.000	0.000	0.000	0.000
22	B	31	LYS	1	0.922	0.958	36.150	0.027	0.027	0.000	0.000	0.000	0.000
23	B	32	THR	0	-0.066	-0.035	37.665	0.002	0.002	0.000	0.000	0.000	0.000
24	B	33	GLY	0	0.048	0.032	40.512	0.001	0.001	0.000	0.000	0.000	0.000
25	B	34	VAL	0	0.003	0.014	39.835	0.001	0.001	0.000	0.000	0.000	0.000
26	B	35	SER	0	0.006	-0.013	42.691	0.000	0.000	0.000	0.000	0.000	0.000
27	B	36	ASN	0	0.033	0.028	44.505	0.001	0.001	0.000	0.000	0.000	0.000
28	B	37	THR	0	-0.009	-0.005	45.395	0.001	0.001	0.000	0.000	0.000	0.000
29	B	38	LEU	0	0.041	0.015	43.569	0.000	0.000	0.000	0.000	0.000	0.000
30	B	39	GLU	-1	-0.935	-0.967	47.432	-0.028	-0.028	0.000	0.000	0.000	0.000
31	B	40	ASN	0	-0.104	-0.061	50.320	0.001	0.001	0.000	0.000	0.000	0.000
32	B	41	GLU	-1	-0.917	-0.936	48.261	-0.029	-0.029	0.000	0.000	0.000	0.000
33	B	42	PHE	0	-0.008	-0.023	48.572	0.000	0.000	0.000	0.000	0.000	0.000
34	B	43	LYS	1	0.984	0.991	53.228	0.021	0.021	0.000	0.000	0.000	0.000
35	B	44	GLY	0	-0.002	0.008	55.859	0.001	0.001	0.000	0.000	0.000	0.000
36	B	45	ARG	1	0.985	0.981	53.745	0.026	0.026	0.000	0.000	0.000	0.000
37	B	46	ALA	0	0.012	0.027	56.053	0.000	0.000	0.000	0.000	0.000	0.000
38	B	47	SER	0	0.000	-0.036	58.079	0.001	0.001	0.000	0.000	0.000	0.000
39	B	48	GLU	-1	-1.066	-1.026	61.012	-0.019	-0.019	0.000	0.000	0.000	0.000
40	B	49	LEU	0	-0.008	-0.020	58.962	0.000	0.000	0.000	0.000	0.000	0.000
41	B	50	GLN	0	0.006	0.008	59.278	0.001	0.001	0.000	0.000	0.000	0.000
42	B	51	ARG	1	0.911	0.981	63.102	0.017	0.017	0.000	0.000	0.000	0.000
43	B	52	MET	0	-0.079	-0.043	65.038	0.000	0.000	0.000	0.000	0.000	0.000
44	B	53	NME	0	0.058	0.056	66.320	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	86	ACE	0	0.028	0.003	67.006	0.000	0.000	0.000	0.000	0.000	0.000
46	B	87	ALA	0	0.027	0.001	62.739	0.000	0.000	0.000	0.000	0.000	0.000
47	B	88	GLN	0	0.005	0.026	59.805	0.000	0.000	0.000	0.000	0.000	0.000
48	B	89	LYS	1	0.960	0.948	59.129	0.021	0.021	0.000	0.000	0.000	0.000
49	B	90	ALA	0	0.078	0.034	57.907	0.000	0.000	0.000	0.000	0.000	0.000
50	B	91	GLN	0	0.024	0.007	53.162	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	92	ALA	0	-0.024	-0.010	54.210	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	93	PHE	0	0.016	0.012	53.866	0.000	0.000	0.000	0.000	0.000	0.000
53	B	94	GLU	-1	-0.873	-0.939	51.973	-0.032	-0.032	0.000	0.000	0.000	0.000
54	B	95	GLN	0	-0.079	-0.038	49.394	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	96	ASP	-1	-0.882	-0.931	49.191	-0.031	-0.031	0.000	0.000	0.000	0.000
56	B	97	ARG	1	0.967	0.978	47.792	0.031	0.031	0.000	0.000	0.000	0.000
57	B	98	ALA	0	0.004	0.034	45.434	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	99	ARG	1	0.959	0.978	44.102	0.034	0.034	0.000	0.000	0.000	0.000
59	B	100	ARG	1	0.760	0.882	43.437	0.034	0.034	0.000	0.000	0.000	0.000
60	B	101	SER	0	0.009	-0.017	42.849	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	102	ASN	0	-0.020	-0.017	38.436	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	103	GLU	-1	-0.769	-0.897	38.765	-0.042	-0.042	0.000	0.000	0.000	0.000
63	B	104	GLU	-1	-0.846	-0.899	38.927	-0.039	-0.039	0.000	0.000	0.000	0.000
64	B	105	ARG	1	0.890	0.951	33.433	0.064	0.064	0.000	0.000	0.000	0.000
65	B	106	GLY	0	0.023	0.007	34.259	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	107	LYS	1	0.871	0.925	33.802	0.037	0.037	0.000	0.000	0.000	0.000
67	B	108	LEU	0	-0.003	0.001	33.948	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	109	VAL	0	0.019	0.008	29.356	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	110	THR	0	-0.020	-0.005	29.442	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	111	ARG	1	0.893	0.924	29.232	0.038	0.038	0.000	0.000	0.000	0.000
71	B	112	ILE	0	0.002	0.011	26.965	0.001	0.001	0.000	0.000	0.000	0.000
72	B	113	GLN	0	0.017	0.002	24.976	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	114	THR	0	-0.038	-0.015	24.169	-0.007	-0.007	0.000	0.000	0.000	0.000
74	B	115	ALA	0	-0.018	0.008	24.563	0.001	0.001	0.000	0.000	0.000	0.000
75	B	116	VAL	0	0.020	0.001	20.653	0.000	0.000	0.000	0.000	0.000	0.000
76	B	117	LYS	1	0.953	0.986	19.751	0.118	0.118	0.000	0.000	0.000	0.000
77	B	118	SER	0	-0.010	0.014	19.899	0.001	0.001	0.000	0.000	0.000	0.000
78	B	119	VAL	0	0.032	-0.006	19.797	0.009	0.009	0.000	0.000	0.000	0.000
79	B	120	ALA	0	-0.009	-0.007	16.232	0.006	0.006	0.000	0.000	0.000	0.000
80	B	121	ASN	0	-0.017	-0.027	15.867	0.010	0.010	0.000	0.000	0.000	0.000
81	B	122	SER	0	-0.063	-0.008	16.517	0.018	0.018	0.000	0.000	0.000	0.000
82	B	123	GLN	0	-0.041	-0.037	16.088	0.018	0.018	0.000	0.000	0.000	0.000
83	B	124	ASP	-1	-0.908	-0.953	11.365	0.056	0.056	0.000	0.000	0.000	0.000
84	B	125	ILE	0	-0.087	-0.043	11.046	-0.028	-0.028	0.000	0.000	0.000	0.000
85	B	126	ASP	-1	-0.827	-0.903	8.218	-0.555	-0.555	0.000	0.000	0.000	0.000
86	B	127	LEU	0	-0.064	-0.030	11.652	0.008	0.008	0.000	0.000	0.000	0.000
87	B	128	VAL	0	-0.029	-0.022	14.160	0.025	0.025	0.000	0.000	0.000	0.000
88	B	129	VAL	0	0.003	0.000	16.576	0.002	0.002	0.000	0.000	0.000	0.000
89	B	130	ASP	-1	-0.868	-0.945	19.110	-0.101	-0.101	0.000	0.000	0.000	0.000
90	B	131	ALA	0	0.038	0.003	22.854	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	132	ASN	0	-0.048	-0.013	24.138	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	133	ALA	0	-0.046	-0.036	22.879	0.004	0.004	0.000	0.000	0.000	0.000
93	B	134	VAL	0	-0.046	-0.022	20.088	-0.012	-0.012	0.000	0.000	0.000	0.000
94	B	135	ALA	0	0.004	0.010	22.988	0.012	0.012	0.000	0.000	0.000	0.000
95	B	136	TYR	0	-0.024	-0.026	20.418	0.012	0.012	0.000	0.000	0.000	0.000
96	B	137	ASN	0	-0.019	-0.019	18.701	-0.016	-0.016	0.000	0.000	0.000	0.000
97	B	138	SER	0	0.048	0.031	15.841	0.009	0.009	0.000	0.000	0.000	0.000
98	B	139	SER	0	0.048	0.016	17.878	-0.013	-0.013	0.000	0.000	0.000	0.000
99	B	140	ASP	-1	-0.950	-0.961	12.513	-0.016	-0.016	0.000	0.000	0.000	0.000
100	B	141	VAL	0	-0.076	-0.033	13.375	-0.033	-0.033	0.000	0.000	0.000	0.000
101	B	142	LYS	1	0.891	0.963	15.683	0.048	0.048	0.000	0.000	0.000	0.000
102	B	143	ASP	-1	-0.782	-0.865	18.000	-0.095	-0.095	0.000	0.000	0.000	0.000
103	B	144	ILE	0	0.008	-0.006	18.828	0.015	0.015	0.000	0.000	0.000	0.000
104	B	145	THR	0	-0.044	-0.064	21.681	0.005	0.005	0.000	0.000	0.000	0.000
105	B	146	ALA	0	0.001	0.009	25.196	0.003	0.003	0.000	0.000	0.000	0.000
106	B	147	ASP	-1	-0.822	-0.921	21.944	-0.027	-0.027	0.000	0.000	0.000	0.000
107	B	148	VAL	0	-0.008	-0.017	23.023	0.003	0.003	0.000	0.000	0.000	0.000
108	B	149	LEU	0	0.013	-0.003	25.303	0.003	0.003	0.000	0.000	0.000	0.000
109	B	150	LYS	1	0.911	0.956	26.843	0.015	0.015	0.000	0.000	0.000	0.000
110	B	151	GLN	0	-0.059	-0.021	25.176	0.005	0.005	0.000	0.000	0.000	0.000
111	B	152	VAL	0	-0.050	-0.015	28.378	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	153	LYS	0	0.058	0.055	30.222	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:10:ACE )