FMO DATABASE

FMODB ID: 7667K

Calculation Name: 1GL2-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GL2

Chain ID: C

ChEMBL ID:

UniProt ID: O70439

Base Structure: X-ray

Registration Date: 2023-09-21

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	59
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-247927.003389
FMO2-HF: Nuclear repulsion	223775.197244
FMO2-HF: Total energy	-24151.806145
FMO2-MP2: Total energy	-24222.472315

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(C:139:MET)

Summations of interaction energy for fragment #1(C:139: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.
-8.89	-1.852	2.912	-4.233	-5.717	-0.026

Interaction energy analysis for fragmet #1(C:139:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.007

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	C	141	ARG	1	0.980	0.968	3.791	-0.971	1.054	-0.026	-1.057	-0.942	0.004
4	C	142	ALA	0	0.033	0.027	6.420	0.151	0.151	0.000	0.000	0.000	0.000
5	C	143	THR	0	0.065	0.025	2.442	-2.410	-0.216	1.130	-1.449	-1.875	-0.012
6	C	144	GLN	0	0.070	0.022	2.645	-4.099	-1.304	1.809	-1.725	-2.879	-0.018
7	C	145	SER	0	-0.066	-0.028	5.295	-0.176	-0.152	-0.001	-0.002	-0.021	0.000
8	C	146	ILE	0	0.048	0.017	8.217	-0.051	-0.051	0.000	0.000	0.000	0.000
9	C	147	GLU	-1	-0.873	-0.928	6.062	-0.794	-0.794	0.000	0.000	0.000	0.000
10	C	148	ARG	1	0.910	0.949	7.947	-0.611	-0.611	0.000	0.000	0.000	0.000
11	C	149	SER	0	0.018	0.012	11.339	-0.034	-0.034	0.000	0.000	0.000	0.000
12	C	150	HIS	0	-0.014	0.016	12.416	-0.017	-0.017	0.000	0.000	0.000	0.000
13	C	151	ARG	1	0.908	0.940	8.691	0.128	0.128	0.000	0.000	0.000	0.000
14	C	152	ILE	0	0.016	0.004	14.790	0.000	0.000	0.000	0.000	0.000	0.000
15	C	153	ALA	0	0.005	-0.003	16.994	-0.004	-0.004	0.000	0.000	0.000	0.000
16	C	154	THR	0	-0.001	0.007	17.276	-0.009	-0.009	0.000	0.000	0.000	0.000
17	C	155	GLU	-1	-0.935	-0.964	19.415	0.013	0.013	0.000	0.000	0.000	0.000
18	C	156	THR	0	-0.035	-0.020	21.320	0.004	0.004	0.000	0.000	0.000	0.000
19	C	157	ASP	-1	-0.899	-0.945	22.813	0.004	0.004	0.000	0.000	0.000	0.000
20	C	158	GLN	0	-0.059	-0.036	21.494	0.002	0.002	0.000	0.000	0.000	0.000
21	C	159	ILE	0	0.053	0.035	25.069	0.000	0.000	0.000	0.000	0.000	0.000
22	C	160	GLY	0	0.004	0.004	27.112	0.001	0.001	0.000	0.000	0.000	0.000
23	C	161	THR	0	-0.106	-0.066	28.174	-0.002	-0.002	0.000	0.000	0.000	0.000
24	C	162	GLU	-1	-0.925	-0.955	29.937	-0.008	-0.008	0.000	0.000	0.000	0.000
25	C	163	ILE	0	0.021	0.008	30.890	0.001	0.001	0.000	0.000	0.000	0.000
26	C	164	ILE	0	-0.061	-0.035	32.421	0.001	0.001	0.000	0.000	0.000	0.000
27	C	165	GLH	0	-0.108	-0.094	34.485	0.001	0.001	0.000	0.000	0.000	0.000
28	C	166	GLU	-1	-0.876	-0.931	35.914	0.000	0.000	0.000	0.000	0.000	0.000
29	C	167	LEU	0	-0.035	-0.028	37.090	0.001	0.001	0.000	0.000	0.000	0.000
30	C	168	GLY	0	-0.031	-0.007	39.132	0.001	0.001	0.000	0.000	0.000	0.000
31	C	169	GLU	-1	-0.833	-0.870	39.874	-0.009	-0.009	0.000	0.000	0.000	0.000
32	C	170	GLN	0	-0.005	-0.012	40.636	0.002	0.002	0.000	0.000	0.000	0.000
33	C	171	ARG	1	0.957	0.981	43.513	-0.003	-0.003	0.000	0.000	0.000	0.000
34	C	172	ASP	-1	-0.870	-0.936	45.246	-0.003	-0.003	0.000	0.000	0.000	0.000
35	C	173	GLN	0	-0.080	-0.035	46.100	0.000	0.000	0.000	0.000	0.000	0.000
36	C	174	LEU	0	0.000	0.003	46.818	0.000	0.000	0.000	0.000	0.000	0.000
37	C	175	GLU	-1	-0.894	-0.946	49.165	0.003	0.003	0.000	0.000	0.000	0.000
38	C	176	ARG	1	0.900	0.943	47.838	0.003	0.003	0.000	0.000	0.000	0.000
39	C	177	THR	0	-0.058	-0.030	51.909	0.000	0.000	0.000	0.000	0.000	0.000
40	C	178	LYS	1	1.004	1.003	54.031	-0.004	-0.004	0.000	0.000	0.000	0.000
41	C	179	SER	0	-0.029	-0.010	55.666	0.000	0.000	0.000	0.000	0.000	0.000
42	C	180	ARG	1	0.983	0.975	55.155	0.002	0.002	0.000	0.000	0.000	0.000
43	C	181	LEU	0	0.018	0.033	58.226	0.000	0.000	0.000	0.000	0.000	0.000
44	C	182	VAL	0	0.002	-0.015	59.776	0.000	0.000	0.000	0.000	0.000	0.000
45	C	183	ASN	0	-0.020	-0.004	61.691	0.000	0.000	0.000	0.000	0.000	0.000
46	C	184	THR	0	-0.007	-0.015	62.602	0.000	0.000	0.000	0.000	0.000	0.000
47	C	185	ASN	0	-0.055	-0.030	64.503	0.000	0.000	0.000	0.000	0.000	0.000
48	C	186	GLU	-1	-0.910	-0.947	66.280	0.000	0.000	0.000	0.000	0.000	0.000
49	C	187	ASN	0	0.061	0.024	66.741	0.000	0.000	0.000	0.000	0.000	0.000
50	C	188	LEU	0	-0.036	-0.018	67.989	0.000	0.000	0.000	0.000	0.000	0.000
51	C	189	SER	0	-0.007	-0.001	71.052	0.000	0.000	0.000	0.000	0.000	0.000
52	C	190	LYS	1	0.960	0.979	71.666	0.001	0.001	0.000	0.000	0.000	0.000
53	C	191	SER	0	0.006	0.005	72.710	0.000	0.000	0.000	0.000	0.000	0.000
54	C	192	ARG	1	0.993	1.000	75.284	-0.002	-0.002	0.000	0.000	0.000	0.000
55	C	193	LYS	1	0.920	0.958	77.208	0.000	0.000	0.000	0.000	0.000	0.000
56	C	194	ILE	0	0.011	-0.001	76.574	0.000	0.000	0.000	0.000	0.000	0.000
57	C	195	LEU	0	0.005	0.012	77.678	0.000	0.000	0.000	0.000	0.000	0.000
58	C	196	ARG	1	0.875	0.951	80.892	-0.002	-0.002	0.000	0.000	0.000	0.000
59	C	197	SER	0	-0.039	-0.012	83.246	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:139:MET)