FMO DATABASE

FMODB ID: YZLQ2

Calculation Name: 1GL2-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GL2

Chain ID: D

ChEMBL ID:

UniProt ID: O70439

Base Structure: X-ray

Registration Date: 2023-09-20

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	54
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-207886.736037
FMO2-HF: Nuclear repulsion	186492.383762
FMO2-HF: Total energy	-21394.352275
FMO2-MP2: Total energy	-21456.583413

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(D:152:ASP)

Summations of interaction energy for fragment #1(D:152:ASP)

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.
17.519	22.842	0.714	-2.439	-3.6	0.022

Interaction energy analysis for fragmet #1(D:152:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.919 / q_NPA : -0.968

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	D	154	GLY	0	-0.067	-0.037	3.150	-14.783	-12.107	0.068	-1.274	-1.471	0.011
4	D	155	LEU	0	0.008	-0.009	2.755	-11.520	-9.146	0.646	-1.092	-1.929	0.011
5	D	156	ASP	-1	-0.833	-0.901	4.767	46.283	46.556	0.000	-0.073	-0.200	0.000
6	D	157	ALA	0	-0.037	-0.022	6.700	-5.073	-5.073	0.000	0.000	0.000	0.000
7	D	158	LEU	0	-0.008	-0.004	7.842	-3.362	-3.362	0.000	0.000	0.000	0.000
8	D	159	SER	0	0.009	-0.001	8.565	-3.793	-3.793	0.000	0.000	0.000	0.000
9	D	160	SER	0	-0.005	0.001	10.333	-2.904	-2.904	0.000	0.000	0.000	0.000
10	D	161	ILE	0	-0.041	-0.026	12.379	-1.991	-1.991	0.000	0.000	0.000	0.000
11	D	162	ILE	0	-0.006	-0.010	12.607	-1.522	-1.522	0.000	0.000	0.000	0.000
12	D	163	SER	0	-0.024	-0.009	14.501	-1.609	-1.609	0.000	0.000	0.000	0.000
13	D	164	ARG	1	0.953	0.972	16.308	-17.915	-17.915	0.000	0.000	0.000	0.000
14	D	165	GLN	0	0.014	0.007	17.641	-0.424	-0.424	0.000	0.000	0.000	0.000
15	D	166	LYS	1	0.943	0.991	19.092	-14.508	-14.508	0.000	0.000	0.000	0.000
16	D	167	GLN	0	0.072	0.039	20.879	-0.257	-0.257	0.000	0.000	0.000	0.000
17	D	168	MET	0	0.006	0.000	21.626	-0.492	-0.492	0.000	0.000	0.000	0.000
18	D	169	GLY	0	-0.012	-0.002	23.547	-0.493	-0.493	0.000	0.000	0.000	0.000
19	D	170	GLN	0	-0.056	-0.046	24.282	-0.115	-0.115	0.000	0.000	0.000	0.000
20	D	171	GLU	-1	-0.958	-0.969	26.723	11.196	11.196	0.000	0.000	0.000	0.000
21	D	172	ILE	0	-0.002	-0.004	27.095	-0.350	-0.350	0.000	0.000	0.000	0.000
22	D	173	GLY	0	-0.018	0.000	29.484	-0.330	-0.330	0.000	0.000	0.000	0.000
23	D	174	ASN	0	0.038	0.010	31.096	-0.362	-0.362	0.000	0.000	0.000	0.000
24	D	175	GLU	-1	-0.861	-0.916	32.882	8.338	8.338	0.000	0.000	0.000	0.000
25	D	176	LEU	0	-0.064	-0.051	32.594	-0.262	-0.262	0.000	0.000	0.000	0.000
26	D	177	ASP	-1	-0.935	-0.960	35.296	8.494	8.494	0.000	0.000	0.000	0.000
27	D	178	GLU	-1	-0.944	-0.974	37.342	7.975	7.975	0.000	0.000	0.000	0.000
28	D	179	GLN	0	-0.087	-0.054	37.678	-0.366	-0.366	0.000	0.000	0.000	0.000
29	D	180	ASN	0	-0.038	-0.027	38.645	-0.335	-0.335	0.000	0.000	0.000	0.000
30	D	181	GLU	-1	-0.925	-0.945	41.665	6.999	6.999	0.000	0.000	0.000	0.000
31	D	182	ILE	0	-0.037	-0.016	41.986	-0.220	-0.220	0.000	0.000	0.000	0.000
32	D	183	ILE	0	-0.054	-0.033	42.478	-0.201	-0.201	0.000	0.000	0.000	0.000
33	D	184	ASP	-1	-0.925	-0.954	45.899	6.289	6.289	0.000	0.000	0.000	0.000
34	D	185	ASP	-1	-0.909	-0.958	47.611	6.137	6.137	0.000	0.000	0.000	0.000
35	D	186	LEU	0	-0.042	-0.034	47.500	-0.187	-0.187	0.000	0.000	0.000	0.000
36	D	187	ALA	0	-0.022	0.000	50.190	-0.158	-0.158	0.000	0.000	0.000	0.000
37	D	188	ASN	0	0.032	0.015	51.473	-0.263	-0.263	0.000	0.000	0.000	0.000
38	D	189	LEU	0	-0.036	-0.010	52.473	-0.179	-0.179	0.000	0.000	0.000	0.000
39	D	190	VAL	0	-0.051	-0.020	53.469	-0.147	-0.147	0.000	0.000	0.000	0.000
40	D	191	GLU	-1	-0.911	-0.945	56.134	5.374	5.374	0.000	0.000	0.000	0.000
41	D	192	ASN	0	0.035	0.004	58.128	-0.159	-0.159	0.000	0.000	0.000	0.000
42	D	193	THR	0	-0.113	-0.064	58.437	-0.136	-0.136	0.000	0.000	0.000	0.000
43	D	194	ASP	-1	-0.940	-0.973	59.978	5.040	5.040	0.000	0.000	0.000	0.000
44	D	195	GLU	-1	-0.889	-0.952	61.832	4.702	4.702	0.000	0.000	0.000	0.000
45	D	196	LYS	1	0.900	0.952	63.535	-5.069	-5.069	0.000	0.000	0.000	0.000
46	D	197	LEU	0	0.015	0.004	62.715	-0.106	-0.106	0.000	0.000	0.000	0.000
47	D	198	ARG	1	0.936	0.981	64.536	-4.950	-4.950	0.000	0.000	0.000	0.000
48	D	199	THR	0	-0.038	-0.018	67.993	-0.118	-0.118	0.000	0.000	0.000	0.000
49	D	200	GLU	-1	-0.868	-0.931	69.021	4.411	4.411	0.000	0.000	0.000	0.000
50	D	201	ALA	0	0.004	0.007	69.908	-0.075	-0.075	0.000	0.000	0.000	0.000
51	D	202	ARG	1	0.939	0.960	71.760	-4.360	-4.360	0.000	0.000	0.000	0.000
52	D	203	ARG	1	0.811	0.907	72.307	-4.472	-4.472	0.000	0.000	0.000	0.000
53	D	204	VAL	0	-0.039	0.002	73.326	-0.059	-0.059	0.000	0.000	0.000	0.000
54	D	205	THR	0	-0.088	-0.048	75.363	-0.094	-0.094	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:152:ASP)